Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=79934
bylaska@archive.emsl.pnl.gov:chemdb2/40/70/nwchemarrows-2024-4-27-2-13-184040.out-111794-2024-4-27-3:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-4-27-2-13-184040.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 184040 ########################
#
# NWChemJobId: 662b2d438b8801d06514eebb
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Apr 25 21:27:23 2024
# - adding tag osmiles:O=N(=O)OC(Cl)(Cl)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 184040
# - mformula = C1Cl3N1O3
# - name = O=N(=O)OC(Cl)(Cl)Cl
# - smiles = O=N(=O)OC(Cl)(Cl)Cl
# - csmiles = ClC(ON(=O)=O)(Cl)Cl
# - InChI = InChI=1S/CCl3NO3/c2-1(3,4)8-5(6)7
# - InChIKey = DZBVAPMFRAEMFF-UHFFFAOYSA-N
# - pubchem_cid = 129645428
# - pubchem_smiles = C(O[N+](=O)[O-])(Cl)(Cl)Cl
# - pubchem_iupac = trichloromethyl nitrate
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - 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
#
#
#
#
# Cl O O
# __
# __ _ __ _/
# \_ _/ \_ _/ __
# \__ __/ \_ _/ __/
# \_ __/ \_ _/
# \_ _/
# \__/ N
# / \
# / \
# / \
# | |
# / \ | |
# / \ | |
# / \ | |
# / \ | |
# | |
#
#
# Cl Cl
#
# O
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:O=N(=O)OC(Cl)(Cl)Cl:osmiles
echo
start dft-b3lyp-184040
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 1.70415 -0.47698 1.71204
N 1.52639 0.22505 0.71943
O 0.48851 0.72286 0.29304
O 2.71045 0.45388 0.01775
C 2.56580 1.25725 -1.13491
Cl 1.59245 0.49720 -2.42394
Cl 2.09368 2.94230 -0.78223
Cl 4.24901 1.38017 -1.83214
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
N library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.126000 1.576000 1.576000 2.096000 1.750000 1.750000 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-184040.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
44
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-184040.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
45
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 184040 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = arrow17
program = /home/bylaska/bin/nwchem
date = Sat Apr 27 02:13:05 2024
compiled = Wed_Sep_20_19:38:34_2023
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-701-g39c4c17
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-4-27-2-13-184040.nw
prefix = dft-b3lyp-184040.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-184040.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
----------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
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 -0.57087034 -1.57529045 2.52160909
2 N 7.0000 -0.74863034 -0.87326045 1.52899909
3 O 8.0000 -1.78651034 -0.37545045 1.10260909
4 O 8.0000 0.43542966 -0.64443045 0.82731909
5 C 6.0000 0.29077966 0.15893955 -0.32534091
6 Cl 17.0000 -0.68257034 -0.60111045 -1.61437091
7 Cl 17.0000 -0.18134034 1.84398955 0.02733909
8 Cl 17.0000 1.97398966 0.28185955 -1.02257091
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 660.0219130904
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.22871
2 Stretch 2 3 1.22753
3 Stretch 2 4 1.39525
4 Stretch 4 5 1.41243
5 Stretch 5 6 1.78513
6 Stretch 5 7 1.78513
7 Stretch 5 8 1.82604
8 Bend 1 2 3 129.39343
9 Bend 1 2 4 112.16067
10 Bend 2 4 5 114.63199
11 Bend 3 2 4 118.44590
12 Bend 4 5 6 113.76330
13 Bend 4 5 7 113.75052
14 Bend 4 5 8 104.80250
15 Bend 6 5 7 113.60030
16 Bend 6 5 8 104.80627
17 Bend 7 5 8 104.81398
18 Torsion 1 2 4 5 -179.97233
19 Torsion 2 4 5 6 -66.07715
20 Torsion 2 4 5 7 66.11759
21 Torsion 2 4 5 8 -179.97827
22 Torsion 3 2 4 5 0.03178
XYZ format geometry
-------------------
8
geometry
O -0.57087034 -1.57529045 2.52160909
N -0.74863034 -0.87326045 1.52899909
O -1.78651034 -0.37545045 1.10260909
O 0.43542966 -0.64443045 0.82731909
C 0.29077966 0.15893955 -0.32534091
Cl -0.68257034 -0.60111045 -1.61437091
Cl -0.18134034 1.84398955 0.02733909
Cl 1.97398966 0.28185955 -1.02257091
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.32192 | 1.22871
3 O | 2 N | 2.31969 | 1.22753
4 O | 2 N | 2.63664 | 1.39525
5 C | 4 O | 2.66910 | 1.41243
6 Cl | 5 C | 3.37340 | 1.78513
7 Cl | 5 C | 3.37340 | 1.78513
8 Cl | 5 C | 3.45072 | 1.82604
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 129.39
1 O | 2 N | 4 O | 112.16
3 O | 2 N | 4 O | 118.45
2 N | 4 O | 5 C | 114.63
4 O | 5 C | 6 Cl | 113.76
4 O | 5 C | 7 Cl | 113.75
4 O | 5 C | 8 Cl | 104.80
6 Cl | 5 C | 7 Cl | 113.60
6 Cl | 5 C | 8 Cl | 104.81
7 Cl | 5 C | 8 Cl | 104.81
------------------------------------------------------------------------------
number of included internuclear angles: 10
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
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
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
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
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.57087034 -1.57529045 2.52160909
2 N 7.0000 -0.74863034 -0.87326045 1.52899909
3 O 8.0000 -1.78651034 -0.37545045 1.10260909
4 O 8.0000 0.43542966 -0.64443045 0.82731909
5 C 6.0000 0.29077966 0.15893955 -0.32534091
6 Cl 17.0000 -0.68257034 -0.60111045 -1.61437091
7 Cl 17.0000 -0.18134034 1.84398955 0.02733909
8 Cl 17.0000 1.97398966 0.28185955 -1.02257091
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 660.0219130904
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1694.74458626
Non-variational initial energy
------------------------------
Total energy = -1697.116445
1-e energy = -3656.323106
2-e energy = 1299.184747
HOMO = -0.376223
LUMO = -0.013014
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-184040.movecs
Time after variat. SCF: 8.2
Time prior to 1st pass: 8.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1698.5915573853 -2.36D+03 1.39D-02 6.65D+00 15.4
d= 0,ls=0.0,diis 2 -1696.3165823067 2.27D+00 1.17D-02 3.13D+01 22.7
d= 0,ls=0.0,diis 3 -1699.0403620062 -2.72D+00 3.84D-03 9.65D-01 30.0
d= 0,ls=0.0,diis 4 -1699.0279144153 1.24D-02 2.07D-03 1.13D+00 37.4
d= 0,ls=0.0,diis 5 -1699.1213566692 -9.34D-02 8.53D-04 1.08D-01 45.4
Resetting Diis
d= 0,ls=0.0,diis 6 -1699.1307536512 -9.40D-03 6.60D-04 9.71D-03 53.2
d= 0,ls=0.0,diis 7 -1699.1315637075 -8.10D-04 2.93D-04 6.21D-04 61.4
d= 0,ls=0.0,diis 8 -1699.1314426629 1.21D-04 1.25D-04 1.94D-03 69.9
d= 0,ls=0.0,diis 9 -1699.1316155829 -1.73D-04 2.17D-05 7.84D-05 77.8
d= 0,ls=0.0,diis 10 -1699.1316217886 -6.21D-06 6.27D-06 7.75D-06 86.1
d= 0,ls=0.0,diis 11 -1699.1316225026 -7.14D-07 2.29D-06 4.26D-07 94.1
Total DFT energy = -1699.131622502552
One electron energy = -3654.945120908844
Coulomb energy = 1418.467099722563
Exchange-Corr. energy = -122.675514406647
Nuclear repulsion energy = 660.021913090375
Numeric. integr. density = 88.000002822343
Total iterative time = 85.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.016010D+02
MO Center= -1.8D-01, 1.8D+00, 2.7D-02, r^2= 3.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.654055 7 Cl s 171 0.411597 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.016010D+02
MO Center= -6.8D-01, -6.0D-01, -1.6D+00, r^2= 3.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.654055 6 Cl s 136 0.411597 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015956D+02
MO Center= 2.0D+00, 2.8D-01, -1.0D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 4 Occ=2.000000D+00 E=-1.928339D+01
MO Center= 4.4D-01, -6.4D-01, 8.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551308 4 O s 83 0.469661 4 O s
Vector 5 Occ=2.000000D+00 E=-1.922578D+01
MO Center= -1.8D+00, -3.8D-01, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551303 3 O s 56 0.469722 3 O s
Vector 6 Occ=2.000000D+00 E=-1.922149D+01
MO Center= -5.7D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551310 1 O s 2 0.469736 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465225D+01
MO Center= -7.5D-01, -8.7D-01, 1.5D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557578 2 N s 29 0.465668 2 N s
Vector 8 Occ=2.000000D+00 E=-1.044698D+01
MO Center= 2.9D-01, 1.6D-01, -3.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563366 5 C s 110 0.463546 5 C s
Vector 9 Occ=2.000000D+00 E=-9.515346D+00
MO Center= -1.9D-01, 1.8D+00, 1.4D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.607618 7 Cl s 173 0.495709 7 Cl s
172 -0.325635 7 Cl s 171 -0.121301 7 Cl s
122 0.063795 5 C s 175 0.060580 7 Cl s
139 0.054915 6 Cl s 138 0.044948 6 Cl s
157 -0.038840 6 Cl s 41 -0.033428 2 N s
Vector 10 Occ=2.000000D+00 E=-9.515333D+00
MO Center= -6.8D-01, -5.8D-01, -1.6D+00, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.607641 6 Cl s 138 0.495701 6 Cl s
137 -0.325634 6 Cl s 136 -0.121301 6 Cl s
140 0.060448 6 Cl s 174 -0.055169 7 Cl s
122 0.053144 5 C s 173 -0.044859 7 Cl s
192 -0.037446 7 Cl s 141 -0.030536 6 Cl s
Vector 11 Occ=2.000000D+00 E=-9.509556D+00
MO Center= 2.0D+00, 2.8D-01, -1.0D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610164 8 Cl s 208 0.497738 8 Cl s
207 -0.326972 8 Cl s 206 -0.121800 8 Cl s
210 0.060490 8 Cl s 122 0.051330 5 C s
123 -0.039693 5 C px 227 0.039062 8 Cl s
157 -0.036543 6 Cl s 192 -0.036554 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.281014D+00
MO Center= -1.8D-01, 1.8D+00, 2.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.175638 7 Cl py 181 0.317922 7 Cl py
177 -0.283973 7 Cl px 179 0.238729 7 Cl pz
180 -0.076794 7 Cl px 182 0.064559 7 Cl pz
184 0.050734 7 Cl py 144 0.027887 6 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.281003D+00
MO Center= -6.8D-01, -6.0D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.910678 6 Cl pz 142 0.634830 6 Cl px
143 0.536107 6 Cl py 147 0.246270 6 Cl pz
145 0.171675 6 Cl px 146 0.144977 6 Cl py
150 0.039303 6 Cl pz 178 -0.035993 7 Cl py
148 0.027393 6 Cl px
Vector 14 Occ=2.000000D+00 E=-7.275344D+00
MO Center= 2.0D+00, 2.8D-01, -1.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.125048 8 Cl px 214 -0.495148 8 Cl pz
215 0.304245 8 Cl px 217 -0.133902 8 Cl pz
213 0.101673 8 Cl py 218 0.048527 8 Cl px
216 0.027495 8 Cl py
Vector 15 Occ=2.000000D+00 E=-7.269643D+00
MO Center= -1.8D-01, 1.8D+00, 2.7D-02, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.187779 7 Cl pz 182 0.321081 7 Cl pz
177 0.286477 7 Cl px 178 -0.171993 7 Cl py
180 0.077440 7 Cl px 185 0.050174 7 Cl pz
181 -0.046494 7 Cl py
Vector 16 Occ=2.000000D+00 E=-7.269631D+00
MO Center= -6.8D-01, -6.0D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.089002 6 Cl py 144 -0.571462 6 Cl pz
146 0.294379 6 Cl py 147 -0.154478 6 Cl pz
142 -0.099868 6 Cl px 149 0.046004 6 Cl py
145 -0.026996 6 Cl px
Vector 17 Occ=2.000000D+00 E=-7.269256D+00
MO Center= -1.8D-01, 1.8D+00, 2.7D-02, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.166056 7 Cl px 178 0.329094 7 Cl py
180 0.315207 7 Cl px 179 -0.233586 7 Cl pz
181 0.088960 7 Cl py 182 -0.063144 7 Cl pz
183 0.049205 7 Cl px
Vector 18 Occ=2.000000D+00 E=-7.269242D+00
MO Center= -6.8D-01, -6.0D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.053007 6 Cl px 144 -0.604239 6 Cl pz
145 0.284648 6 Cl px 143 -0.220511 6 Cl py
147 -0.163337 6 Cl pz 146 -0.059607 6 Cl py
148 0.044433 6 Cl px 150 -0.025499 6 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.263791D+00
MO Center= 2.0D+00, 2.8D-01, -1.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.904013 8 Cl pz 213 -0.701913 8 Cl py
212 0.461298 8 Cl px 217 0.244374 8 Cl pz
216 -0.189742 8 Cl py 215 0.124698 8 Cl px
220 0.038154 8 Cl pz 219 -0.029626 8 Cl py
Vector 20 Occ=2.000000D+00 E=-7.263504D+00
MO Center= 2.0D+00, 2.8D-01, -1.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009806 8 Cl py 214 0.678291 8 Cl pz
216 0.272968 8 Cl py 212 0.207267 8 Cl px
217 0.183354 8 Cl pz 215 0.056028 8 Cl px
219 0.042601 8 Cl py 220 0.028615 8 Cl pz
Vector 21 Occ=2.000000D+00 E=-1.320600D+00
MO Center= -7.1D-01, -8.4D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.410550 2 N s 60 0.229552 3 O s
6 0.217920 1 O s 87 0.216141 4 O s
91 0.191026 4 O s 64 0.162219 3 O s
10 0.154566 1 O s 122 -0.150424 5 C s
41 0.145146 2 N s 29 -0.142746 2 N s
Vector 22 Occ=2.000000D+00 E=-1.154704D+00
MO Center= -4.4D-02, -6.2D-01, 9.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.441009 4 O s 91 0.376710 4 O s
6 -0.187802 1 O s 114 0.179263 5 C s
83 -0.153066 4 O s 60 -0.151962 3 O s
10 -0.136608 1 O s 122 -0.118151 5 C s
95 -0.103530 4 O s 33 -0.100504 2 N s
Vector 23 Occ=2.000000D+00 E=-1.128966D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.366924 3 O s 6 0.347417 1 O s
64 -0.285094 3 O s 10 0.267041 1 O s
36 0.133703 2 N pz 34 0.130128 2 N px
56 0.126826 3 O s 2 -0.119786 1 O s
35 -0.116236 2 N py 68 0.101397 3 O s
Vector 24 Occ=2.000000D+00 E=-9.613761D-01
MO Center= 2.5D-01, 2.6D-01, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.626895 5 C s 157 -0.294409 6 Cl s
192 -0.294483 7 Cl s 114 -0.284093 5 C s
140 -0.262324 6 Cl s 175 -0.262336 7 Cl s
123 -0.256485 5 C px 141 -0.254235 6 Cl s
176 -0.254262 7 Cl s 210 -0.245381 8 Cl s
Vector 25 Occ=2.000000D+00 E=-8.765058D-01
MO Center= -3.1D-01, 5.4D-01, -7.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.429243 6 Cl s 175 -0.429467 7 Cl s
141 0.384837 6 Cl s 176 -0.385050 7 Cl s
139 -0.280241 6 Cl s 174 0.280388 7 Cl s
138 -0.151285 6 Cl s 173 0.151365 7 Cl s
157 -0.109536 6 Cl s 192 0.109557 7 Cl s
Vector 26 Occ=2.000000D+00 E=-8.639595D-01
MO Center= 9.8D-01, 3.4D-01, -8.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.487633 8 Cl s 211 0.440624 8 Cl s
209 -0.318508 8 Cl s 140 -0.255729 6 Cl s
175 -0.255327 7 Cl s 141 -0.233621 6 Cl s
176 -0.233257 7 Cl s 208 -0.172105 8 Cl s
139 0.167165 6 Cl s 174 0.166902 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.830622D-01
MO Center= 1.6D-01, -4.6D-01, 6.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.327711 5 C s 210 -0.233846 8 Cl s
33 -0.227351 2 N s 211 -0.216227 8 Cl s
37 -0.209142 2 N s 6 0.185352 1 O s
90 -0.185858 4 O pz 10 0.172300 1 O s
41 -0.167655 2 N s 114 0.168386 5 C s
Vector 28 Occ=2.000000D+00 E=-6.470471D-01
MO Center= -7.7D-01, -4.1D-01, 8.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.309664 3 O s 60 0.284723 3 O s
33 -0.265816 2 N s 114 -0.235410 5 C s
122 0.233921 5 C s 37 -0.224266 2 N s
10 0.205706 1 O s 6 0.177229 1 O s
118 -0.174466 5 C s 91 0.167770 4 O s
Vector 29 Occ=2.000000D+00 E=-6.168081D-01
MO Center= -6.3D-01, -7.7D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.264154 2 N py 36 0.176891 2 N pz
31 0.173664 2 N py 39 0.159066 2 N py
89 0.140860 4 O py 62 0.126506 3 O py
8 0.121464 1 O py 32 0.116295 2 N pz
93 0.116578 4 O py 40 0.106536 2 N pz
Vector 30 Occ=2.000000D+00 E=-6.132709D-01
MO Center= -3.8D-01, -3.0D-01, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.534498 5 C s 114 -0.208003 5 C s
118 -0.205010 5 C s 10 -0.192084 1 O s
141 0.185754 6 Cl s 176 0.185407 7 Cl s
140 0.173050 6 Cl s 175 0.172700 7 Cl s
6 -0.171716 1 O s 157 -0.166205 6 Cl s
Vector 31 Occ=2.000000D+00 E=-5.858331D-01
MO Center= -6.0D-01, -7.1D-01, 1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.262727 1 O s 64 -0.225823 3 O s
6 0.215100 1 O s 122 -0.185699 5 C s
60 -0.183666 3 O s 61 0.170362 3 O px
9 0.160659 1 O pz 36 -0.152633 2 N pz
211 0.126185 8 Cl s 35 0.122813 2 N py
Vector 32 Occ=2.000000D+00 E=-5.340882D-01
MO Center= 3.3D-01, -3.5D-01, 4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.201494 8 Cl px 211 0.190599 8 Cl s
10 -0.151675 1 O s 117 0.149180 5 C pz
91 -0.142544 4 O s 210 0.141753 8 Cl s
115 -0.136695 5 C px 212 -0.135375 8 Cl px
88 -0.133966 4 O px 90 -0.124698 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.296990D-01
MO Center= -2.1D-01, 1.8D-01, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.210752 7 Cl py 116 0.203390 5 C py
141 0.173459 6 Cl s 176 -0.173522 7 Cl s
153 -0.165640 6 Cl pz 151 -0.163402 6 Cl px
178 0.140377 7 Cl py 117 0.136667 5 C pz
140 0.132010 6 Cl s 175 -0.132050 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.804171D-01
MO Center= 4.0D-01, 3.1D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.343340 5 C s 115 0.211362 5 C px
221 -0.211453 8 Cl px 91 -0.190837 4 O s
123 -0.187324 5 C px 119 0.162473 5 C px
157 -0.162091 6 Cl s 192 -0.162160 7 Cl s
87 -0.161277 4 O s 187 0.154273 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.145673D-01
MO Center= 9.4D-02, -3.1D-01, 4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.285016 4 O py 93 0.258938 4 O py
85 0.195455 4 O py 90 0.191282 4 O pz
94 0.173758 4 O pz 151 0.147931 6 Cl px
86 0.131179 4 O pz 222 -0.112583 8 Cl py
188 0.105754 7 Cl pz 186 -0.105106 7 Cl px
Vector 36 Occ=2.000000D+00 E=-4.115690D-01
MO Center= -3.4D-01, -3.7D-01, 6.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.197917 4 O px 61 0.175192 3 O px
92 0.173234 4 O px 7 0.165793 1 O px
223 0.159123 8 Cl pz 11 0.144105 1 O px
63 -0.143847 3 O pz 65 0.135537 3 O px
67 -0.135067 3 O pz 84 0.135666 4 O px
Vector 37 Occ=2.000000D+00 E=-3.918923D-01
MO Center= -2.2D-01, 4.1D-02, 6.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.235929 6 Cl pz 222 0.188412 8 Cl py
187 0.182872 7 Cl py 186 0.161507 7 Cl px
62 -0.159736 3 O py 144 -0.149517 6 Cl pz
66 -0.143309 3 O py 156 0.142210 6 Cl pz
8 0.126142 1 O py 223 0.126207 8 Cl pz
Vector 38 Occ=2.000000D+00 E=-3.838555D-01
MO Center= -4.2D-01, 5.0D-01, -6.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.290199 7 Cl pz 152 0.278237 6 Cl py
186 -0.195951 7 Cl px 179 0.180767 7 Cl pz
153 -0.175961 6 Cl pz 191 -0.174034 7 Cl pz
143 -0.172726 6 Cl py 155 0.169929 6 Cl py
151 -0.161051 6 Cl px 122 -0.158210 5 C s
Vector 39 Occ=2.000000D+00 E=-3.699828D-01
MO Center= -2.5D-01, -4.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -0.222434 8 Cl py 8 0.213235 1 O py
62 -0.197142 3 O py 12 0.187912 1 O py
66 -0.175123 3 O py 223 -0.148838 8 Cl pz
4 0.146171 1 O py 9 0.143088 1 O pz
213 0.137979 8 Cl py 225 -0.137978 8 Cl py
Vector 40 Occ=2.000000D+00 E=-3.688056D-01
MO Center= 1.8D-01, -4.3D-01, 5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.276371 1 O px 223 -0.257347 8 Cl pz
11 0.246178 1 O px 3 0.190925 1 O px
186 0.174699 7 Cl px 151 0.165596 6 Cl px
214 0.159195 8 Cl pz 222 0.159478 8 Cl py
226 -0.152555 8 Cl pz 220 -0.119800 8 Cl pz
Vector 41 Occ=2.000000D+00 E=-3.578437D-01
MO Center= -1.7D-01, -4.0D-01, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.230966 8 Cl pz 7 0.221651 1 O px
63 0.221861 3 O pz 67 0.197794 3 O pz
11 0.194275 1 O px 222 -0.181067 8 Cl py
59 0.153969 3 O pz 3 0.152506 1 O px
226 0.147080 8 Cl pz 214 -0.142308 8 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.493743D-01
MO Center= -3.8D-01, 4.3D-01, -5.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.384389 7 Cl pz 152 0.375195 6 Cl py
191 0.248013 7 Cl pz 155 0.242512 6 Cl py
179 -0.235476 7 Cl pz 143 -0.229657 6 Cl py
185 0.178783 7 Cl pz 149 0.174245 6 Cl py
153 -0.131837 6 Cl pz 186 0.106456 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.376642D-01
MO Center= 2.0D-01, 2.2D-01, -3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.254236 6 Cl px 186 0.250627 7 Cl px
221 0.236734 8 Cl px 223 0.185327 8 Cl pz
222 -0.174090 8 Cl py 154 0.167041 6 Cl px
189 0.164388 7 Cl px 142 -0.156571 6 Cl px
177 -0.154399 7 Cl px 188 -0.154805 7 Cl pz
Vector 44 Occ=2.000000D+00 E=-3.296660D-01
MO Center= 6.4D-01, 4.1D-01, -8.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.336839 8 Cl py 186 -0.308280 7 Cl px
151 0.280627 6 Cl px 225 0.230222 8 Cl py
223 0.226591 8 Cl pz 189 -0.212314 7 Cl px
213 -0.205661 8 Cl py 154 0.193212 6 Cl px
177 0.187093 7 Cl px 142 -0.169917 6 Cl px
Vector 45 Occ=0.000000D+00 E=-1.216954D-01
MO Center= -8.9D-01, -8.7D-01, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.351645 2 N py 35 0.312782 2 N py
157 -0.259673 6 Cl s 192 0.260347 7 Cl s
40 0.235806 2 N pz 66 -0.235761 3 O py
12 -0.231417 1 O py 124 -0.216030 5 C py
36 0.209770 2 N pz 31 0.208329 2 N py
Vector 46 Occ=0.000000D+00 E=-7.973768D-02
MO Center= 4.4D-01, 4.6D-01, -8.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.306151 5 C s 157 -1.564923 6 Cl s
192 -1.565008 7 Cl s 227 -1.306267 8 Cl s
118 0.904708 5 C s 125 -0.600508 5 C pz
114 0.472267 5 C s 194 0.468777 7 Cl py
228 0.454926 8 Cl px 124 0.423843 5 C py
Vector 47 Occ=0.000000D+00 E=-6.703548D-02
MO Center= 4.6D-01, 1.6D-01, -3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.290540 5 C s 123 -1.605047 5 C px
157 -1.530083 6 Cl s 192 -1.529535 7 Cl s
41 -1.300574 2 N s 227 1.288192 8 Cl s
194 0.501032 7 Cl py 119 -0.448907 5 C px
160 -0.443524 6 Cl pz 68 0.385394 3 O s
Vector 48 Occ=0.000000D+00 E=-1.997334D-02
MO Center= -2.5D-01, 4.9D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.311132 6 Cl s 192 -1.309721 7 Cl s
124 0.810272 5 C py 194 0.619192 7 Cl py
125 0.543037 5 C pz 160 0.501727 6 Cl pz
120 0.473805 5 C py 158 0.405186 6 Cl px
190 0.340364 7 Cl py 121 0.317979 5 C pz
Vector 49 Occ=0.000000D+00 E=-5.175302D-03
MO Center= -9.7D-02, -1.7D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.488969 5 C s 41 1.763632 2 N s
14 -0.994413 1 O s 68 -0.894749 3 O s
227 -0.829915 8 Cl s 95 -0.815735 4 O s
37 0.637892 2 N s 194 0.524228 7 Cl py
123 0.500403 5 C px 157 -0.484481 6 Cl s
Vector 50 Occ=0.000000D+00 E= 2.218053D-02
MO Center= 1.0D+00, 1.2D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.775920 5 C s 227 -3.902840 8 Cl s
123 2.477470 5 C px 228 1.591218 8 Cl px
125 -1.361076 5 C pz 230 -0.599264 8 Cl pz
41 0.581097 2 N s 68 -0.484170 3 O s
37 -0.461603 2 N s 124 0.406141 5 C py
Vector 51 Occ=0.000000D+00 E= 3.622930D-02
MO Center= 1.1D-01, 3.4D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.024743 7 Cl s 157 1.890313 6 Cl s
124 1.513748 5 C py 194 1.261278 7 Cl py
125 0.950124 5 C pz 160 0.915746 6 Cl pz
159 0.701144 6 Cl py 158 0.592127 6 Cl px
195 0.419933 7 Cl pz 190 -0.365387 7 Cl py
Vector 52 Occ=0.000000D+00 E= 3.636091D-02
MO Center= 1.1D-01, 2.3D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.245624 5 C s 157 -2.546732 6 Cl s
192 -2.446935 7 Cl s 41 2.346568 2 N s
125 -1.757235 5 C pz 14 -1.489277 1 O s
124 1.297235 5 C py 68 -0.920766 3 O s
158 -0.871166 6 Cl px 123 -0.847836 5 C px
Vector 53 Occ=0.000000D+00 E= 4.246588D-02
MO Center= 2.7D-01, 3.8D-01, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.001372 5 C px 227 -3.013934 8 Cl s
14 -2.372793 1 O s 41 2.261438 2 N s
122 -2.251248 5 C s 157 2.164476 6 Cl s
192 2.165271 7 Cl s 44 1.426851 2 N pz
125 -1.320036 5 C pz 160 1.262450 6 Cl pz
Vector 54 Occ=0.000000D+00 E= 6.467888D-02
MO Center= -2.8D-02, -3.3D-01, 5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.258125 5 C s 157 -3.925895 6 Cl s
192 -3.929457 7 Cl s 125 -2.526135 5 C pz
124 2.096050 5 C py 14 2.047882 1 O s
123 -1.936726 5 C px 44 -1.792173 2 N pz
68 -1.349997 3 O s 159 -1.294123 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.139740D-02
MO Center= 4.5D-01, 3.2D-01, -6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.229867 5 C py 157 2.864715 6 Cl s
192 -2.861279 7 Cl s 125 2.171476 5 C pz
229 -0.892086 8 Cl py 158 0.777367 6 Cl px
193 -0.735507 7 Cl px 123 0.660345 5 C px
230 -0.599556 8 Cl pz 195 0.529149 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.640652D-02
MO Center= 7.0D-01, -2.1D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.419296 5 C s 157 -2.147840 6 Cl s
192 -2.138112 7 Cl s 14 -1.780251 1 O s
123 -1.680045 5 C px 41 1.544328 2 N s
42 -1.425569 2 N px 95 1.256808 4 O s
68 -1.248120 3 O s 44 1.159143 2 N pz
Vector 57 Occ=0.000000D+00 E= 8.208784D-02
MO Center= -1.8D-02, 2.5D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.424486 5 C px 41 2.928600 2 N s
68 -2.605822 3 O s 122 -2.258743 5 C s
227 -2.179079 8 Cl s 42 -1.930999 2 N px
95 1.430436 4 O s 157 1.410248 6 Cl s
192 1.404850 7 Cl s 125 -1.234182 5 C pz
Vector 58 Occ=0.000000D+00 E= 8.684830D-02
MO Center= 3.4D-01, 3.7D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.155269 6 Cl s 192 -2.163551 7 Cl s
124 1.536215 5 C py 125 1.034920 5 C pz
154 0.545355 6 Cl px 229 0.526212 8 Cl py
190 0.512888 7 Cl py 158 -0.477888 6 Cl px
120 0.456975 5 C py 193 0.451437 7 Cl px
Vector 59 Occ=0.000000D+00 E= 9.227003D-02
MO Center= -2.4D-01, 5.0D-01, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.491021 2 N s 227 -6.644273 8 Cl s
123 4.723437 5 C px 125 -3.248507 5 C pz
122 3.047871 5 C s 95 -2.374814 4 O s
14 -1.901541 1 O s 42 1.481520 2 N px
124 1.210968 5 C py 228 0.967894 8 Cl px
Vector 60 Occ=0.000000D+00 E= 1.096979D-01
MO Center= 1.1D-01, -1.1D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.303197 5 C s 157 -11.402446 6 Cl s
192 -11.410398 7 Cl s 123 -6.919322 5 C px
194 3.768696 7 Cl py 41 -3.675352 2 N s
160 -3.258751 6 Cl pz 124 2.379019 5 C py
44 2.309279 2 N pz 14 -2.070683 1 O s
Vector 61 Occ=0.000000D+00 E= 1.155394D-01
MO Center= -3.9D-01, 6.2D-01, -7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.099443 5 C py 157 5.560092 6 Cl s
192 -5.508838 7 Cl s 125 4.113832 5 C pz
195 -1.746771 7 Cl pz 159 -1.705851 6 Cl py
193 -1.679310 7 Cl px 158 1.529376 6 Cl px
123 1.250539 5 C px 160 1.230009 6 Cl pz
Vector 62 Occ=0.000000D+00 E= 1.178876D-01
MO Center= 9.0D-01, 4.5D-01, -9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.601450 5 C py 157 3.022997 6 Cl s
192 -2.968284 7 Cl s 125 2.442997 5 C pz
229 -2.188804 8 Cl py 230 -1.466818 8 Cl pz
160 1.448766 6 Cl pz 194 1.074685 7 Cl py
193 1.043656 7 Cl px 158 -0.807831 6 Cl px
Vector 63 Occ=0.000000D+00 E= 1.186972D-01
MO Center= 1.9D-01, 3.5D-01, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 34.229951 5 C s 227 -14.814213 8 Cl s
157 -11.329516 6 Cl s 192 -11.360487 7 Cl s
125 -7.121718 5 C pz 95 -4.393852 4 O s
228 4.164396 8 Cl px 124 4.037005 5 C py
41 3.952040 2 N s 123 3.757725 5 C px
Vector 64 Occ=0.000000D+00 E= 1.281464D-01
MO Center= -3.3D-01, -5.4D-01, 9.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.637786 5 C s 227 -9.400479 8 Cl s
157 -7.875769 6 Cl s 192 -7.888882 7 Cl s
41 6.506732 2 N s 68 -6.470251 3 O s
125 -4.319679 5 C pz 44 -3.366518 2 N pz
95 -2.854869 4 O s 43 2.804994 2 N py
Vector 65 Occ=0.000000D+00 E= 1.387538D-01
MO Center= 5.4D-01, 3.2D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.487921 5 C s 192 -7.661890 7 Cl s
157 -7.485790 6 Cl s 41 -5.598145 2 N s
42 -3.980194 2 N px 227 -2.538238 8 Cl s
194 2.445060 7 Cl py 68 -2.115022 3 O s
160 -1.942777 6 Cl pz 14 1.870307 1 O s
Vector 66 Occ=0.000000D+00 E= 1.393587D-01
MO Center= -4.3D-01, -3.4D-01, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.222314 6 Cl s 192 -5.989602 7 Cl s
124 4.633301 5 C py 125 3.082692 5 C pz
43 -1.885129 2 N py 194 1.759916 7 Cl py
158 1.562287 6 Cl px 160 1.263134 6 Cl pz
44 -1.256686 2 N pz 193 -0.994369 7 Cl px
Vector 67 Occ=0.000000D+00 E= 1.524558D-01
MO Center= -7.4D-01, -3.1D-02, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.699766 5 C px 122 -11.384047 5 C s
227 -9.257271 8 Cl s 157 7.825768 6 Cl s
192 7.828369 7 Cl s 125 -6.959193 5 C pz
41 6.844840 2 N s 14 -3.909021 1 O s
160 3.408773 6 Cl pz 95 2.958584 4 O s
Vector 68 Occ=0.000000D+00 E= 1.689229D-01
MO Center= 7.3D-02, -2.2D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.859156 2 N s 122 -6.723683 5 C s
227 5.314977 8 Cl s 125 -3.813610 5 C pz
44 -3.311002 2 N pz 124 2.786904 5 C py
95 -2.760227 4 O s 43 1.892787 2 N py
230 1.859357 8 Cl pz 192 -1.775554 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.729974D-01
MO Center= -2.9D-01, -2.1D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.124805 6 Cl s 192 -6.153739 7 Cl s
194 2.403938 7 Cl py 124 2.043865 5 C py
160 1.969000 6 Cl pz 125 1.367381 5 C pz
158 1.240805 6 Cl px 159 0.842100 6 Cl py
43 0.788716 2 N py 141 -0.775493 6 Cl s
Vector 70 Occ=0.000000D+00 E= 1.894367D-01
MO Center= -5.3D-01, 1.6D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 52.489973 5 C s 157 -18.790473 6 Cl s
192 -18.774918 7 Cl s 227 -13.580028 8 Cl s
125 -7.258340 5 C pz 124 5.713972 5 C py
41 -5.454506 2 N s 123 -4.132377 5 C px
194 4.072748 7 Cl py 228 3.773691 8 Cl px
Vector 71 Occ=0.000000D+00 E= 2.183248D-01
MO Center= -7.2D-03, -4.7D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 18.161434 5 C px 227 -17.230237 8 Cl s
157 10.294919 6 Cl s 192 10.316965 7 Cl s
122 -7.017438 5 C s 95 3.896350 4 O s
42 -3.818506 2 N px 228 3.347656 8 Cl px
68 -3.177166 3 O s 41 3.087099 2 N s
Vector 72 Occ=0.000000D+00 E= 2.453415D-01
MO Center= -2.3D-01, -6.6D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 47.749000 5 C s 157 -23.076580 6 Cl s
192 -23.077520 7 Cl s 123 -16.484485 5 C px
41 -11.881991 2 N s 194 5.951936 7 Cl py
160 -4.967135 6 Cl pz 227 4.548421 8 Cl s
159 -3.088624 6 Cl py 124 3.061113 5 C py
Vector 73 Occ=0.000000D+00 E= 2.463263D-01
MO Center= -5.1D-01, -9.0D-01, 1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.322227 7 Cl s 157 4.233107 6 Cl s
43 1.839454 2 N py 16 -1.798429 1 O py
124 1.518432 5 C py 194 1.464363 7 Cl py
160 1.351844 6 Cl pz 44 1.245134 2 N pz
17 -1.209522 1 O pz 125 1.003412 5 C pz
Vector 74 Occ=0.000000D+00 E= 2.512474D-01
MO Center= -6.8D-01, -8.8D-03, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 9.356724 6 Cl s 227 -7.373835 8 Cl s
123 7.275855 5 C px 124 4.389272 5 C py
42 -3.912736 2 N px 192 -3.504214 7 Cl s
125 3.350980 5 C pz 41 -2.382698 2 N s
160 2.111656 6 Cl pz 70 1.880976 3 O py
Vector 75 Occ=0.000000D+00 E= 2.513003D-01
MO Center= -7.9D-01, -8.5D-01, 6.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.930164 7 Cl s 227 -8.505535 8 Cl s
123 6.118150 5 C px 124 -5.937392 5 C py
42 -3.860995 2 N px 125 -3.539973 5 C pz
41 -2.764911 2 N s 157 -2.240721 6 Cl s
194 -2.187391 7 Cl py 71 -1.973717 3 O pz
Vector 76 Occ=0.000000D+00 E= 2.641111D-01
MO Center= -2.7D-01, -9.1D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.784786 8 Cl s 123 -6.558757 5 C px
44 -5.090590 2 N pz 125 4.922691 5 C pz
14 4.478763 1 O s 122 -4.141728 5 C s
43 3.629803 2 N py 41 -3.395761 2 N s
68 -2.134749 3 O s 124 -1.992101 5 C py
Vector 77 Occ=0.000000D+00 E= 2.807044D-01
MO Center= -2.9D-01, -4.4D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.487464 5 C s 227 -13.700127 8 Cl s
123 8.905461 5 C px 41 4.724992 2 N s
95 -4.003252 4 O s 125 -3.628770 5 C pz
228 2.874185 8 Cl px 157 -2.793549 6 Cl s
192 -2.789483 7 Cl s 14 -2.217280 1 O s
Vector 78 Occ=0.000000D+00 E= 2.965174D-01
MO Center= 1.1D-01, -6.6D-01, 9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.114667 5 C py 157 6.190869 6 Cl s
192 -6.055271 7 Cl s 125 4.773565 5 C pz
97 -3.079382 4 O py 43 2.826784 2 N py
98 -2.070898 4 O pz 44 1.896627 2 N pz
70 -1.560158 3 O py 123 1.487783 5 C px
Vector 79 Occ=0.000000D+00 E= 3.054633D-01
MO Center= -2.3D-01, -8.1D-01, 1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.695836 5 C s 157 -10.604416 6 Cl s
192 -10.647897 7 Cl s 95 -6.968078 4 O s
41 6.609779 2 N s 68 -6.391630 3 O s
123 -4.186008 5 C px 194 2.945946 7 Cl py
160 -2.663325 6 Cl pz 42 -2.635560 2 N px
Vector 80 Occ=0.000000D+00 E= 3.077789D-01
MO Center= 1.9D-01, -2.1D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.622245 5 C s 41 -25.101329 2 N s
157 -18.778539 6 Cl s 192 -18.802851 7 Cl s
123 -14.139646 5 C px 227 5.732653 8 Cl s
125 5.593130 5 C pz 194 5.147795 7 Cl py
160 -4.521344 6 Cl pz 96 -4.187285 4 O px
Vector 81 Occ=0.000000D+00 E= 3.197290D-01
MO Center= -3.6D-01, -4.6D-01, 7.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.922871 5 C s 227 -9.535218 8 Cl s
41 -7.860218 2 N s 44 6.460525 2 N pz
95 6.435804 4 O s 68 6.348465 3 O s
157 -6.134716 6 Cl s 192 -6.136366 7 Cl s
14 -3.930061 1 O s 43 -3.922526 2 N py
Vector 82 Occ=0.000000D+00 E= 3.217599D-01
MO Center= 2.8D-01, 4.6D-01, -7.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.239702 5 C py 125 1.483720 5 C pz
43 -1.333526 2 N py 194 -1.235159 7 Cl py
160 -1.022064 6 Cl pz 44 -0.866043 2 N pz
190 0.841072 7 Cl py 229 -0.781506 8 Cl py
159 -0.741267 6 Cl py 16 0.710280 1 O py
Vector 83 Occ=0.000000D+00 E= 3.417643D-01
MO Center= -2.2D-01, 6.9D-02, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.948786 5 C s 157 -11.420154 6 Cl s
192 -11.421415 7 Cl s 123 -10.031312 5 C px
41 -6.472009 2 N s 42 -6.445510 2 N px
68 -4.858980 3 O s 95 3.965562 4 O s
194 2.700196 7 Cl py 44 2.625183 2 N pz
Vector 84 Occ=0.000000D+00 E= 3.531364D-01
MO Center= -4.8D-01, -4.6D-01, 8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.438641 5 C s 227 -7.594146 8 Cl s
41 -7.186399 2 N s 68 6.041966 3 O s
14 5.186896 1 O s 157 -5.026333 6 Cl s
192 -5.022804 7 Cl s 98 -2.801349 4 O pz
228 2.427611 8 Cl px 125 -2.296196 5 C pz
Vector 85 Occ=0.000000D+00 E= 3.636771D-01
MO Center= -3.5D-01, 3.5D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.938866 7 Cl py 155 0.913862 6 Cl py
195 -0.857661 7 Cl pz 157 0.844102 6 Cl s
192 -0.826416 7 Cl s 159 -0.799948 6 Cl py
191 0.705918 7 Cl pz 124 0.576438 5 C py
156 0.539249 6 Cl pz 154 0.530840 6 Cl px
Vector 86 Occ=0.000000D+00 E= 3.897123D-01
MO Center= 1.5D-01, 3.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.474585 8 Cl s 123 -6.259228 5 C px
68 5.288386 3 O s 41 -4.223665 2 N s
14 -4.083584 1 O s 42 3.702896 2 N px
125 3.094660 5 C pz 122 -2.795973 5 C s
43 -2.319722 2 N py 44 2.329479 2 N pz
Vector 87 Occ=0.000000D+00 E= 3.944506D-01
MO Center= -6.8D-01, -2.1D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.795891 4 O s 123 11.896931 5 C px
122 -10.254628 5 C s 227 -8.739910 8 Cl s
192 7.560587 7 Cl s 42 -7.522842 2 N px
157 7.554036 6 Cl s 68 -4.570653 3 O s
44 3.657027 2 N pz 96 -3.031684 4 O px
Vector 88 Occ=0.000000D+00 E= 4.007164D-01
MO Center= 2.2D-01, 4.5D-01, -7.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.858968 5 C py 190 1.263356 7 Cl py
121 1.249939 5 C pz 154 1.189776 6 Cl px
43 1.096104 2 N py 141 0.915892 6 Cl s
176 -0.913353 7 Cl s 156 0.826973 6 Cl pz
189 -0.811218 7 Cl px 97 -0.779408 4 O py
Vector 89 Occ=0.000000D+00 E= 4.166238D-01
MO Center= 1.6D+00, 1.6D-01, -7.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.702529 5 C px 227 -8.359351 8 Cl s
41 6.146209 2 N s 122 -6.024297 5 C s
157 4.912835 6 Cl s 192 4.916220 7 Cl s
125 -2.573153 5 C pz 95 -2.100970 4 O s
98 -1.976575 4 O pz 224 1.798808 8 Cl px
Vector 90 Occ=0.000000D+00 E= 4.218285D-01
MO Center= -5.2D-01, 2.2D-01, -1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.649514 5 C s 123 -7.363583 5 C px
157 -6.402003 6 Cl s 192 -6.405846 7 Cl s
14 -5.176297 1 O s 41 -4.797014 2 N s
227 4.478096 8 Cl s 44 3.673715 2 N pz
68 3.335224 3 O s 43 -2.742490 2 N py
Vector 91 Occ=0.000000D+00 E= 4.229131D-01
MO Center= -1.1D-01, 5.9D-01, -8.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.328464 7 Cl px 193 -1.322972 7 Cl px
154 -1.192759 6 Cl px 158 1.096026 6 Cl px
229 0.904309 8 Cl py 159 -0.859275 6 Cl py
155 0.741322 6 Cl py 225 -0.641615 8 Cl py
230 0.612772 8 Cl pz 157 -0.520120 6 Cl s
Vector 92 Occ=0.000000D+00 E= 4.241010D-01
MO Center= 9.1D-01, 3.2D-01, -7.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.429047 8 Cl py 43 1.068446 2 N py
226 0.955260 8 Cl pz 229 -0.874301 8 Cl py
44 0.748219 2 N pz 222 -0.596649 8 Cl py
230 -0.580534 8 Cl pz 16 -0.556626 1 O py
192 -0.516471 7 Cl s 157 0.470605 6 Cl s
Vector 93 Occ=0.000000D+00 E= 4.274554D-01
MO Center= -3.3D-03, 6.0D-01, -8.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.663801 5 C py 156 -1.646006 6 Cl pz
190 -1.428238 7 Cl py 120 -1.137961 5 C py
125 1.098188 5 C pz 160 0.974517 6 Cl pz
195 -0.959861 7 Cl pz 191 0.927949 7 Cl pz
229 -0.819445 8 Cl py 121 -0.760121 5 C pz
Vector 94 Occ=0.000000D+00 E= 4.291616D-01
MO Center= 1.7D-01, 1.6D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.039358 4 O s 123 8.391508 5 C px
42 -7.188246 2 N px 227 -7.132378 8 Cl s
157 4.579618 6 Cl s 192 4.584420 7 Cl s
68 -4.413341 3 O s 122 -3.914306 5 C s
96 -2.765341 4 O px 71 -2.348637 3 O pz
Vector 95 Occ=0.000000D+00 E= 4.386977D-01
MO Center= 9.9D-01, 2.5D-01, -6.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.474011 5 C s 227 -9.105835 8 Cl s
125 -6.448438 5 C pz 41 5.937038 2 N s
14 -4.252032 1 O s 124 3.722772 5 C py
123 2.928527 5 C px 157 -2.769540 6 Cl s
192 -2.762531 7 Cl s 68 2.727469 3 O s
Vector 96 Occ=0.000000D+00 E= 4.468941D-01
MO Center= -1.1D-01, -3.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 52.767779 5 C s 157 -20.700645 6 Cl s
192 -20.702591 7 Cl s 14 14.610297 1 O s
68 -11.685489 3 O s 123 -9.633864 5 C px
41 -9.482352 2 N s 95 -8.754316 4 O s
44 -7.396906 2 N pz 42 -6.895233 2 N px
Vector 97 Occ=0.000000D+00 E= 4.518209D-01
MO Center= 2.1D-01, 3.8D-01, -6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.029577 2 N py 70 -0.865191 3 O py
44 0.781794 2 N pz 97 -0.644366 4 O py
71 -0.588143 3 O pz 98 -0.456392 4 O pz
124 0.421277 5 C py 238 0.386232 8 Cl d 0
191 0.364343 7 Cl pz 204 0.351017 7 Cl d 1
Vector 98 Occ=0.000000D+00 E= 4.719401D-01
MO Center= -1.4D-02, 2.6D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.794879 5 C s 157 -12.888918 6 Cl s
192 -12.895485 7 Cl s 123 -7.887963 5 C px
227 4.401034 8 Cl s 98 3.654598 4 O pz
14 -3.412904 1 O s 194 2.774718 7 Cl py
124 2.554048 5 C py 96 -2.159520 4 O px
Vector 99 Occ=0.000000D+00 E= 4.767763D-01
MO Center= 7.6D-02, 5.0D-01, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.056096 7 Cl s 157 -0.918400 6 Cl s
225 -0.743158 8 Cl py 156 -0.667850 6 Cl pz
124 -0.559052 5 C py 226 -0.504355 8 Cl pz
190 -0.481448 7 Cl py 189 -0.456949 7 Cl px
229 0.433253 8 Cl py 191 0.403199 7 Cl pz
Vector 100 Occ=0.000000D+00 E= 4.840175D-01
MO Center= 6.2D-01, 3.3D-01, -6.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.309009 5 C s 68 -5.614806 3 O s
14 3.833674 1 O s 44 -3.132859 2 N pz
95 -2.579287 4 O s 43 2.534357 2 N py
157 -2.164675 6 Cl s 192 -2.172156 7 Cl s
42 -2.114160 2 N px 227 -2.034144 8 Cl s
Vector 101 Occ=0.000000D+00 E= 5.264529D-01
MO Center= -1.1D-01, 3.2D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 32.090108 5 C s 157 -13.796269 6 Cl s
192 -13.752150 7 Cl s 41 -12.646173 2 N s
123 -11.620140 5 C px 95 -4.839657 4 O s
227 4.116119 8 Cl s 194 3.263286 7 Cl py
98 3.159884 4 O pz 160 -2.909067 6 Cl pz
Vector 102 Occ=0.000000D+00 E= 5.323338D-01
MO Center= 1.7D-01, 3.9D-01, -6.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.259404 7 Cl s 157 6.108723 6 Cl s
124 4.285066 5 C py 125 2.885404 5 C pz
120 1.688153 5 C py 155 1.408566 6 Cl py
194 1.389157 7 Cl py 160 1.376929 6 Cl pz
191 1.266250 7 Cl pz 121 1.144808 5 C pz
Vector 103 Occ=0.000000D+00 E= 5.364504D-01
MO Center= -5.4D-01, 1.5D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.678968 5 C s 68 -6.988933 3 O s
123 -5.678103 5 C px 14 5.083171 1 O s
157 -4.655185 6 Cl s 192 -4.629847 7 Cl s
95 -4.233276 4 O s 227 3.875580 8 Cl s
44 -3.333513 2 N pz 43 2.229969 2 N py
Vector 104 Occ=0.000000D+00 E= 5.874217D-01
MO Center= 5.0D-01, -1.4D-02, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.623370 5 C s 41 -10.142281 2 N s
227 -4.738393 8 Cl s 68 3.598820 3 O s
95 3.381285 4 O s 96 -3.041382 4 O px
98 3.041194 4 O pz 42 -2.043630 2 N px
119 2.012625 5 C px 44 1.549661 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.347605D-01
MO Center= 8.5D-02, 5.2D-01, -8.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.717702 6 Cl s 192 -2.707862 7 Cl s
154 1.241379 6 Cl px 189 -1.238365 7 Cl px
124 1.002592 5 C py 225 0.900932 8 Cl py
194 0.882572 7 Cl py 120 0.841135 5 C py
160 0.798262 6 Cl pz 159 0.702218 6 Cl py
Vector 106 Occ=0.000000D+00 E= 6.493909D-01
MO Center= 2.3D-01, 4.1D-01, -6.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.355191 6 Cl s 192 -3.349486 7 Cl s
190 1.139344 7 Cl py 124 0.982299 5 C py
120 0.964811 5 C py 156 0.958369 6 Cl pz
194 0.706478 7 Cl py 125 0.657106 5 C pz
121 0.646964 5 C pz 155 0.636934 6 Cl py
Vector 107 Occ=0.000000D+00 E= 6.584008D-01
MO Center= 4.9D-01, 3.9D-01, -7.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.396825 5 C s 157 -12.418593 6 Cl s
192 -12.422795 7 Cl s 41 -7.651155 2 N s
123 -7.662359 5 C px 227 4.125825 8 Cl s
98 2.923630 4 O pz 194 2.863346 7 Cl py
68 2.455183 3 O s 96 -2.304907 4 O px
Vector 108 Occ=0.000000D+00 E= 6.920446D-01
MO Center= 4.5D-01, 3.7D-01, -6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.324116 5 C s 123 -8.744680 5 C px
227 8.060092 8 Cl s 41 -7.690254 2 N s
157 -6.765492 6 Cl s 192 -6.768921 7 Cl s
125 2.703996 5 C pz 194 1.723193 7 Cl py
160 -1.539381 6 Cl pz 228 -1.485812 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.364912D-01
MO Center= -6.0D-01, -6.3D-01, 1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.771783 6 Cl s 192 -2.773585 7 Cl s
124 2.411454 5 C py 39 1.645441 2 N py
125 1.622437 5 C pz 43 -1.176150 2 N py
40 1.093400 2 N pz 44 -0.794708 2 N pz
158 0.647861 6 Cl px 35 -0.627036 2 N py
Vector 110 Occ=0.000000D+00 E= 7.405154D-01
MO Center= 4.9D-02, -1.0D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.115994 8 Cl s 123 -5.792017 5 C px
192 -3.149664 7 Cl s 157 -3.120404 6 Cl s
14 -2.494580 1 O s 95 2.443386 4 O s
118 -2.415458 5 C s 40 1.907545 2 N pz
68 1.889101 3 O s 42 1.416393 2 N px
Vector 111 Occ=0.000000D+00 E= 7.916190D-01
MO Center= 1.1D-01, 4.7D-02, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.389374 5 C py 121 1.603293 5 C pz
141 1.253010 6 Cl s 176 -1.253453 7 Cl s
157 -1.175551 6 Cl s 192 1.168941 7 Cl s
124 -1.156593 5 C py 125 -0.773792 5 C pz
191 -0.707240 7 Cl pz 225 -0.657495 8 Cl py
Vector 112 Occ=0.000000D+00 E= 8.436367D-01
MO Center= -6.7D-01, -3.9D-01, 7.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.808673 2 N s 68 -5.033317 3 O s
227 -4.463625 8 Cl s 123 4.020468 5 C px
38 -3.486509 2 N px 95 2.998703 4 O s
125 -2.610670 5 C pz 14 -2.523602 1 O s
40 1.974953 2 N pz 42 -1.647697 2 N px
Vector 113 Occ=0.000000D+00 E= 8.756476D-01
MO Center= -5.6D-01, -5.9D-01, 1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.299416 6 Cl s 192 -3.231392 7 Cl s
124 1.466435 5 C py 125 0.985545 5 C pz
194 0.838411 7 Cl py 160 0.694386 6 Cl pz
190 0.550902 7 Cl py 158 0.525141 6 Cl px
156 0.511597 6 Cl pz 50 0.489225 2 N d -2
Vector 114 Occ=0.000000D+00 E= 8.778804D-01
MO Center= -5.8D-01, -2.0D-01, 4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.847465 5 C s 41 -11.618088 2 N s
157 -9.537235 6 Cl s 192 -9.562548 7 Cl s
123 -6.779755 5 C px 37 3.142460 2 N s
44 2.766643 2 N pz 118 -2.678790 5 C s
194 2.253734 7 Cl py 68 2.121771 3 O s
Vector 115 Occ=0.000000D+00 E= 9.001431D-01
MO Center= 4.3D-01, -3.8D-01, 4.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.297533 5 C s 95 -3.722185 4 O s
123 3.619201 5 C px 68 -3.350131 3 O s
98 3.140181 4 O pz 119 3.049494 5 C px
37 -2.862668 2 N s 14 2.801492 1 O s
40 -2.629365 2 N pz 44 -2.640073 2 N pz
Vector 116 Occ=0.000000D+00 E= 9.136926D-01
MO Center= -1.5D-01, -1.7D-01, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.178523 5 C s 95 -8.673547 4 O s
157 -7.429600 6 Cl s 192 -7.426999 7 Cl s
121 4.453450 5 C pz 123 -4.250882 5 C px
118 3.018940 5 C s 120 -3.007832 5 C py
68 2.983058 3 O s 38 2.519276 2 N px
Vector 117 Occ=0.000000D+00 E= 9.639622D-01
MO Center= 1.2D-01, -3.5D-01, 4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.876727 5 C s 157 -4.687441 6 Cl s
192 -4.686166 7 Cl s 227 -2.879332 8 Cl s
95 -2.654405 4 O s 119 1.786151 5 C px
14 1.758669 1 O s 123 -1.468303 5 C px
94 1.346037 4 O pz 41 -1.329078 2 N s
Vector 118 Occ=0.000000D+00 E= 9.707672D-01
MO Center= -2.9D-01, -7.5D-01, 1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.298462 4 O s 38 -2.891090 2 N px
227 2.444795 8 Cl s 64 -1.739603 3 O s
37 -1.536688 2 N s 65 -1.405521 3 O px
96 -1.250141 4 O px 157 -1.246936 6 Cl s
192 -1.252014 7 Cl s 94 1.202677 4 O pz
Vector 119 Occ=0.000000D+00 E= 9.895802D-01
MO Center= 5.9D-02, -5.4D-01, 7.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.859274 5 C py 157 2.339033 6 Cl s
192 -2.327293 7 Cl s 125 1.902258 5 C pz
97 -1.551407 4 O py 98 -1.062226 4 O pz
120 1.013962 5 C py 121 0.696514 5 C pz
123 0.598578 5 C px 93 0.595407 4 O py
Vector 120 Occ=0.000000D+00 E= 9.906889D-01
MO Center= -1.4D-01, -5.9D-01, 9.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.006138 2 N s 95 -5.677817 4 O s
37 -4.504856 2 N s 122 -3.831102 5 C s
14 3.268955 1 O s 44 -3.006876 2 N pz
96 2.630919 4 O px 10 2.525782 1 O s
118 2.294069 5 C s 13 -1.936632 1 O pz
Vector 121 Occ=0.000000D+00 E= 1.017379D+00
MO Center= -9.5D-01, -3.9D-01, 8.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.116397 3 O py 124 -1.045223 5 C py
141 -0.954308 6 Cl s 176 0.952202 7 Cl s
70 -0.876976 3 O py 140 0.775724 6 Cl s
175 -0.775080 7 Cl s 12 -0.748913 1 O py
67 0.750089 3 O pz 125 -0.698360 5 C pz
Vector 122 Occ=0.000000D+00 E= 1.061774D+00
MO Center= -3.0D-01, -1.1D+00, 1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.384534 1 O py 16 -1.186548 1 O py
43 1.186299 2 N py 157 1.069919 6 Cl s
192 -1.062649 7 Cl s 13 0.931359 1 O pz
44 0.803178 2 N pz 17 -0.796326 1 O pz
141 -0.678174 6 Cl s 176 0.675981 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.071173D+00
MO Center= -2.5D-01, -5.3D-01, 8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.256231 2 N s 118 4.877519 5 C s
14 -4.362812 1 O s 122 3.650208 5 C s
68 -3.329926 3 O s 98 2.581265 4 O pz
10 -2.374098 1 O s 42 -2.227136 2 N px
13 1.914007 1 O pz 40 1.809030 2 N pz
Vector 124 Occ=0.000000D+00 E= 1.087534D+00
MO Center= -1.3D+00, -5.5D-01, 1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.737068 5 C s 68 -10.124171 3 O s
14 7.054915 1 O s 157 -6.944553 6 Cl s
192 -6.955206 7 Cl s 123 -5.328213 5 C px
95 -5.037921 4 O s 38 -4.783871 2 N px
64 -4.675295 3 O s 44 -4.399869 2 N pz
Vector 125 Occ=0.000000D+00 E= 1.090710D+00
MO Center= -4.2D-01, -3.2D-01, 6.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -1.152437 7 Cl s 141 1.143639 6 Cl s
43 -0.842877 2 N py 120 0.769927 5 C py
133 -0.742542 5 C d 0 66 -0.604027 3 O py
44 -0.538956 2 N pz 140 -0.534759 6 Cl s
175 0.535867 7 Cl s 16 0.529113 1 O py
Vector 126 Occ=0.000000D+00 E= 1.096011D+00
MO Center= -3.4D-01, -1.0D+00, 1.7D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.630526 5 C s 41 -7.725690 2 N s
95 4.501137 4 O s 118 -4.131942 5 C s
157 -3.586566 6 Cl s 192 -3.581712 7 Cl s
37 -3.424299 2 N s 14 3.379653 1 O s
42 -2.421808 2 N px 40 -1.937913 2 N pz
Vector 127 Occ=0.000000D+00 E= 1.121727D+00
MO Center= -9.5D-01, 7.7D-02, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.945064 6 Cl s 192 -2.958714 7 Cl s
141 -1.784573 6 Cl s 176 1.782412 7 Cl s
140 1.385405 6 Cl s 175 -1.386050 7 Cl s
124 1.321648 5 C py 194 1.244019 7 Cl py
160 1.070340 6 Cl pz 66 -1.049244 3 O py
Vector 128 Occ=0.000000D+00 E= 1.131064D+00
MO Center= -1.6D-01, -2.8D-01, 4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.258002 5 C s 95 -6.426996 4 O s
118 5.576673 5 C s 37 4.914050 2 N s
157 -4.613469 6 Cl s 192 -4.585573 7 Cl s
41 4.071124 2 N s 14 -3.596402 1 O s
121 2.822258 5 C pz 91 -2.690555 4 O s
Vector 129 Occ=0.000000D+00 E= 1.169875D+00
MO Center= -2.1D-01, -1.6D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.679489 8 Cl s 123 -6.286074 5 C px
95 -5.265929 4 O s 42 4.903442 2 N px
68 3.352028 3 O s 118 3.046602 5 C s
211 -2.910444 8 Cl s 157 -2.876852 6 Cl s
192 -2.884602 7 Cl s 14 -2.664393 1 O s
Vector 130 Occ=0.000000D+00 E= 1.183169D+00
MO Center= 1.6D-01, -7.2D-01, 1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.942936 5 C py 157 2.889487 6 Cl s
192 -2.897276 7 Cl s 125 1.978172 5 C pz
93 1.829260 4 O py 97 -1.766863 4 O py
43 1.289318 2 N py 94 1.228691 4 O pz
98 -1.187428 4 O pz 44 0.870441 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204314D+00
MO Center= -1.4D-02, 2.6D-02, -3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.228129 5 C px 227 -5.504933 8 Cl s
118 -4.191329 5 C s 122 -3.746947 5 C s
157 3.636196 6 Cl s 192 3.643393 7 Cl s
141 2.129961 6 Cl s 176 2.128408 7 Cl s
41 2.054627 2 N s 92 1.676114 4 O px
Vector 132 Occ=0.000000D+00 E= 1.220406D+00
MO Center= 3.1D-01, -3.1D-01, 3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.067309 5 C s 41 -9.320593 2 N s
157 -7.197307 6 Cl s 192 -7.207495 7 Cl s
123 -4.267160 5 C px 42 -4.075410 2 N px
211 -3.673168 8 Cl s 14 3.327860 1 O s
38 2.721479 2 N px 125 2.285957 5 C pz
Vector 133 Occ=0.000000D+00 E= 1.269226D+00
MO Center= -6.8D-02, 1.5D-01, -2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 4.414739 5 C py 141 4.210489 6 Cl s
176 -4.207139 7 Cl s 121 2.963170 5 C pz
157 -2.090735 6 Cl s 192 2.065065 7 Cl s
124 -1.751736 5 C py 190 1.563857 7 Cl py
156 1.232675 6 Cl pz 125 -1.172911 5 C pz
Vector 134 Occ=0.000000D+00 E= 1.285115D+00
MO Center= 2.4D-01, -1.2D-01, 9.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.431921 3 O s 91 -3.343228 4 O s
38 3.010568 2 N px 14 -2.957160 1 O s
121 2.908440 5 C pz 211 2.920828 8 Cl s
227 -2.581623 8 Cl s 118 -2.441161 5 C s
123 2.000825 5 C px 125 -2.007910 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.300090D+00
MO Center= 3.0D-01, 2.0D-02, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.612101 5 C s 157 -7.227361 6 Cl s
192 -7.233535 7 Cl s 41 -6.772873 2 N s
14 4.963684 1 O s 119 -4.615603 5 C px
95 -4.197996 4 O s 123 -4.053776 5 C px
141 -3.351962 6 Cl s 176 -3.360629 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.411338D+00
MO Center= -3.6D-01, -1.0D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.103882 5 C s 37 -4.349848 2 N s
157 -4.331624 6 Cl s 192 -4.336651 7 Cl s
118 2.936755 5 C s 14 2.512312 1 O s
123 -2.431652 5 C px 121 2.275817 5 C pz
41 -2.179699 2 N s 40 2.162777 2 N pz
Vector 137 Occ=0.000000D+00 E= 1.475435D+00
MO Center= -1.3D+00, -6.7D-01, 1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.637319 3 O d 0 157 -0.630423 6 Cl s
192 0.587226 7 Cl s 120 0.435102 5 C py
23 0.374914 1 O d -2 78 0.331638 3 O d -1
124 -0.304309 5 C py 121 0.293035 5 C pz
26 -0.286866 1 O d 1 77 -0.286587 3 O d -2
Vector 138 Occ=0.000000D+00 E= 1.489392D+00
MO Center= -5.7D-01, -1.0D+00, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.214586 5 C py 157 1.039746 6 Cl s
192 -1.023280 7 Cl s 141 0.975914 6 Cl s
176 -0.971025 7 Cl s 124 0.874162 5 C py
121 0.817314 5 C pz 125 0.583733 5 C pz
23 0.572089 1 O d -2 190 0.511624 7 Cl py
Vector 139 Occ=0.000000D+00 E= 1.518824D+00
MO Center= -1.3D+00, -9.1D-01, 1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.477384 3 O s 41 -4.144626 2 N s
10 -4.018689 1 O s 14 3.809494 1 O s
64 -3.805973 3 O s 37 3.756951 2 N s
95 -3.154938 4 O s 42 2.738778 2 N px
91 1.200489 4 O s 227 -1.188919 8 Cl s
Vector 140 Occ=0.000000D+00 E= 1.551869D+00
MO Center= -5.9D-01, -3.4D-01, 6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.782109 5 C s 157 -2.964391 6 Cl s
192 -2.961389 7 Cl s 41 -2.534744 2 N s
68 2.041138 3 O s 64 -1.944654 3 O s
95 -1.874710 4 O s 91 1.795446 4 O s
37 -1.785595 2 N s 38 -1.790493 2 N px
Vector 141 Occ=0.000000D+00 E= 1.599353D+00
MO Center= -1.6D-01, -7.3D-01, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.296371 4 O s 41 -3.639664 2 N s
42 -2.778665 2 N px 37 2.470180 2 N s
123 2.475296 5 C px 91 -2.240283 4 O s
227 -2.188935 8 Cl s 96 -2.059709 4 O px
10 -1.796953 1 O s 64 -1.694566 3 O s
Vector 142 Occ=0.000000D+00 E= 1.634180D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.907366 1 O s 68 -8.445035 3 O s
122 4.619764 5 C s 44 -4.520601 2 N pz
95 -4.541320 4 O s 43 3.593702 2 N py
42 -2.749001 2 N px 64 2.732343 3 O s
10 -2.183912 1 O s 227 -1.635020 8 Cl s
Vector 143 Occ=0.000000D+00 E= 1.708815D+00
MO Center= -9.1D-01, -7.6D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.906568 1 O s 40 -3.946912 2 N pz
68 3.810234 3 O s 64 -3.728643 3 O s
39 2.990545 2 N py 41 -2.245528 2 N s
37 -2.095556 2 N s 122 1.976801 5 C s
38 -1.680472 2 N px 118 1.557213 5 C s
Vector 144 Occ=0.000000D+00 E= 1.740307D+00
MO Center= -5.6D-01, -4.5D-01, 8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.030143 5 C s 157 -2.271987 6 Cl s
192 -2.272516 7 Cl s 38 2.236416 2 N px
41 -2.162520 2 N s 91 -2.052255 4 O s
123 -1.885171 5 C px 10 -1.504459 1 O s
118 1.392997 5 C s 68 1.067291 3 O s
Vector 145 Occ=0.000000D+00 E= 1.774110D+00
MO Center= -4.9D-01, -7.9D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.096595 5 C s 91 -4.484206 4 O s
118 3.869099 5 C s 38 3.049773 2 N px
95 -3.037598 4 O s 157 -2.800004 6 Cl s
192 -2.808251 7 Cl s 37 -2.421417 2 N s
121 2.426629 5 C pz 227 -2.389099 8 Cl s
Vector 146 Occ=0.000000D+00 E= 1.801031D+00
MO Center= 1.7D-01, -3.8D-01, 5.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.045607 4 O py 124 0.980573 5 C py
133 -0.917390 5 C d 0 157 0.881947 6 Cl s
192 -0.849330 7 Cl s 106 -0.716133 4 O d 0
94 0.695181 4 O pz 125 0.666462 5 C pz
120 -0.559571 5 C py 135 -0.554667 5 C d 2
Vector 147 Occ=0.000000D+00 E= 1.848654D+00
MO Center= -5.2D-01, -9.5D-01, 1.6D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.818143 5 C s 41 -4.789390 2 N s
37 4.101191 2 N s 157 -2.853984 6 Cl s
192 -2.847384 7 Cl s 14 2.441642 1 O s
10 -2.040778 1 O s 123 -1.998779 5 C px
91 -1.363975 4 O s 92 1.198931 4 O px
Vector 148 Occ=0.000000D+00 E= 1.856085D+00
MO Center= -5.6D-01, -7.6D-01, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.066287 2 N py 192 -0.759219 7 Cl s
157 0.733589 6 Cl s 40 0.715429 2 N pz
124 0.686929 5 C py 120 0.619970 5 C py
104 0.575040 4 O d -2 66 -0.508771 3 O py
12 -0.497774 1 O py 43 -0.486977 2 N py
Vector 149 Occ=0.000000D+00 E= 2.085600D+00
MO Center= -6.4D-01, -8.0D-01, 1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.720304 2 N d -2 52 -0.667072 2 N d 0
104 0.525528 4 O d -2 124 -0.503163 5 C py
12 0.482516 1 O py 25 -0.468577 1 O d 0
79 0.468062 3 O d 0 157 -0.468278 6 Cl s
192 0.456748 7 Cl s 27 -0.420588 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.164601D+00
MO Center= 3.3D-01, -3.6D-01, 4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.607014 5 C s 95 -3.838466 4 O s
157 -3.371009 6 Cl s 192 -3.373831 7 Cl s
118 2.932309 5 C s 94 2.626895 4 O pz
121 2.220786 5 C pz 91 -1.789974 4 O s
93 -1.679177 4 O py 123 -1.618239 5 C px
Vector 151 Occ=0.000000D+00 E= 2.207395D+00
MO Center= -5.6D-01, 2.9D-02, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -1.120516 6 Cl py 149 1.020363 6 Cl py
188 -0.931974 7 Cl pz 185 0.863283 7 Cl pz
155 0.757180 6 Cl py 191 0.635860 7 Cl pz
52 0.623019 2 N d 0 186 -0.565968 7 Cl px
183 0.518362 7 Cl px 54 0.498328 2 N d 2
Vector 152 Occ=0.000000D+00 E= 2.218306D+00
MO Center= 5.5D-01, -2.2D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.199750 5 C s 91 -4.914692 4 O s
37 3.838110 2 N s 41 -2.899654 2 N s
92 2.291705 4 O px 157 -2.037698 6 Cl s
192 -2.036702 7 Cl s 95 -1.889983 4 O s
38 1.819198 2 N px 118 1.449323 5 C s
Vector 153 Occ=0.000000D+00 E= 2.229712D+00
MO Center= 1.1D+00, 4.0D-01, -9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.383529 8 Cl py 219 1.274393 8 Cl py
225 0.969223 8 Cl py 223 -0.929991 8 Cl pz
220 0.856583 8 Cl pz 151 -0.819904 6 Cl px
186 0.818705 7 Cl px 148 0.745145 6 Cl px
183 -0.746714 7 Cl px 226 0.651477 8 Cl pz
Vector 154 Occ=0.000000D+00 E= 2.235628D+00
MO Center= -4.6D-01, -1.0D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.644000 6 Cl py 54 0.548973 2 N d 2
149 -0.546737 6 Cl py 186 0.535901 7 Cl px
52 0.526049 2 N d 0 188 0.519865 7 Cl pz
50 0.512326 2 N d -2 183 -0.514741 7 Cl px
53 -0.495781 2 N d 1 25 0.487263 1 O d 0
Vector 155 Occ=0.000000D+00 E= 2.246660D+00
MO Center= 4.2D-01, 3.7D-01, -6.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.038687 5 C s 227 -2.053229 8 Cl s
41 -1.962859 2 N s 157 -1.678592 6 Cl s
192 -1.677598 7 Cl s 91 -1.525595 4 O s
38 1.432057 2 N px 37 1.335902 2 N s
68 1.264886 3 O s 92 1.087617 4 O px
Vector 156 Occ=0.000000D+00 E= 2.267142D+00
MO Center= 1.7D-01, 4.4D-01, -7.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.094512 5 C s 157 -4.538991 6 Cl s
192 -4.540277 7 Cl s 123 -2.931883 5 C px
91 -2.023799 4 O s 37 1.617802 2 N s
95 -1.615174 4 O s 124 1.176669 5 C py
188 -1.103705 7 Cl pz 41 -1.051919 2 N s
Vector 157 Occ=0.000000D+00 E= 2.283961D+00
MO Center= 4.9D-01, 4.7D-01, -8.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.708742 8 Cl py 151 -0.655747 6 Cl px
219 -0.649365 8 Cl py 186 0.638152 7 Cl px
148 0.601266 6 Cl px 183 -0.583512 7 Cl px
223 0.475934 8 Cl pz 220 -0.436029 8 Cl pz
165 -0.398160 6 Cl d 2 231 -0.377392 8 Cl d -2
Vector 158 Occ=0.000000D+00 E= 2.302355D+00
MO Center= -5.4D-02, 3.6D-01, -5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.881402 2 N s 91 -2.792819 4 O s
122 2.546928 5 C s 227 -2.322216 8 Cl s
123 1.951996 5 C px 64 -1.629287 3 O s
92 1.224093 4 O px 125 -1.189254 5 C pz
118 1.113673 5 C s 121 0.787043 5 C pz
Vector 159 Occ=0.000000D+00 E= 2.336964D+00
MO Center= -2.0D-01, 5.9D-01, -8.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.810314 6 Cl pz 187 0.740005 7 Cl py
150 -0.662349 6 Cl pz 184 -0.601181 7 Cl py
120 0.572440 5 C py 161 0.515648 6 Cl d -2
188 -0.430113 7 Cl pz 156 -0.390851 6 Cl pz
121 0.384165 5 C pz 199 -0.383217 7 Cl d 1
Vector 160 Occ=0.000000D+00 E= 2.346937D+00
MO Center= 8.7D-01, 4.3D-01, -9.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -0.680289 7 Cl s 157 0.667203 6 Cl s
233 0.640017 8 Cl d 0 238 -0.429594 8 Cl d 0
124 0.400793 5 C py 235 0.399824 8 Cl d 2
164 -0.393674 6 Cl d 1 196 0.343379 7 Cl d -2
199 0.333616 7 Cl d 1 232 0.291228 8 Cl d -1
Vector 161 Occ=0.000000D+00 E= 2.354637D+00
MO Center= 6.2D-01, 2.4D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.124061 3 O s 37 -1.415141 2 N s
38 1.376701 2 N px 65 1.097181 3 O px
122 -1.035118 5 C s 192 0.724248 7 Cl s
157 0.690187 6 Cl s 123 0.622638 5 C px
232 0.583191 8 Cl d -1 91 -0.571226 4 O s
Vector 162 Occ=0.000000D+00 E= 2.356897D+00
MO Center= -2.1D-01, 4.9D-01, -7.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.236551 6 Cl pz 187 1.166229 7 Cl py
192 1.101966 7 Cl s 157 -1.073683 6 Cl s
150 -0.949686 6 Cl pz 184 -0.859182 7 Cl py
124 -0.775040 5 C py 120 0.752462 5 C py
176 -0.635163 7 Cl s 141 0.621665 6 Cl s
Vector 163 Occ=0.000000D+00 E= 2.357132D+00
MO Center= 3.6D-01, 3.9D-01, -6.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.391708 5 C s 38 -1.180251 2 N px
64 -1.017220 3 O s 10 0.952336 1 O s
188 -0.752826 7 Cl pz 94 0.687303 4 O pz
152 0.684548 6 Cl py 185 0.650058 7 Cl pz
37 -0.601829 2 N s 91 0.597311 4 O s
Vector 164 Occ=0.000000D+00 E= 2.372398D+00
MO Center= 2.7D-01, 1.9D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.013475 5 C s 41 -2.570224 2 N s
157 -2.326095 6 Cl s 192 -2.336399 7 Cl s
123 -2.178921 5 C px 37 -1.730909 2 N s
10 1.622189 1 O s 64 1.302079 3 O s
227 1.121078 8 Cl s 38 1.063506 2 N px
Vector 165 Occ=0.000000D+00 E= 2.400998D+00
MO Center= 1.2D-01, 3.1D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.027290 6 Cl s 192 -1.000521 7 Cl s
188 -0.896675 7 Cl pz 124 0.859589 5 C py
152 -0.860040 6 Cl py 151 -0.777663 6 Cl px
185 0.693679 7 Cl pz 141 -0.649207 6 Cl s
176 0.649202 7 Cl s 149 0.624407 6 Cl py
Vector 166 Occ=0.000000D+00 E= 2.443469D+00
MO Center= 5.2D-01, 4.7D-01, -8.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.894416 5 C s 227 -4.300801 8 Cl s
41 2.334183 2 N s 123 2.172518 5 C px
91 1.988508 4 O s 68 -1.879126 3 O s
125 -1.716735 5 C pz 118 -1.313676 5 C s
157 -1.223175 6 Cl s 192 -1.223857 7 Cl s
Vector 167 Occ=0.000000D+00 E= 2.457584D+00
MO Center= -6.0D-02, 3.2D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.364970 5 C s 157 -6.242530 6 Cl s
192 -6.231595 7 Cl s 41 -5.746517 2 N s
123 -4.707962 5 C px 37 2.100767 2 N s
227 1.997146 8 Cl s 91 -1.647713 4 O s
194 1.454460 7 Cl py 98 1.395548 4 O pz
Vector 168 Occ=0.000000D+00 E= 2.459456D+00
MO Center= 7.4D-02, 4.9D-01, -7.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.658974 6 Cl px 133 -0.596604 5 C d 0
163 0.582426 6 Cl d 0 186 -0.576936 7 Cl px
124 0.557369 5 C py 168 -0.555746 6 Cl d 0
222 -0.556721 8 Cl py 197 0.546567 7 Cl d -1
202 -0.536757 7 Cl d -1 148 -0.463348 6 Cl px
Vector 169 Occ=0.000000D+00 E= 2.475690D+00
MO Center= -4.1D-01, -2.7D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.177825 3 O s 10 -3.197189 1 O s
68 3.128136 3 O s 14 -2.910525 1 O s
40 2.827020 2 N pz 65 2.500145 3 O px
39 -2.367366 2 N py 38 2.310240 2 N px
13 1.816201 1 O pz 37 -1.814624 2 N s
Vector 170 Occ=0.000000D+00 E= 2.515722D+00
MO Center= 6.4D-02, -2.9D-01, 4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.368370 5 C s 37 6.905390 2 N s
64 -3.615547 3 O s 10 -3.508881 1 O s
41 -3.140005 2 N s 157 -3.123027 6 Cl s
192 -3.131902 7 Cl s 123 -2.724162 5 C px
65 -2.094334 3 O px 13 1.967290 1 O pz
Vector 171 Occ=0.000000D+00 E= 2.525032D+00
MO Center= -2.7D-01, 5.9D-01, -8.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.066520 6 Cl s 192 -1.045042 7 Cl s
200 -0.566157 7 Cl d 2 205 0.556806 7 Cl d 2
190 0.542771 7 Cl py 162 -0.528815 6 Cl d -1
155 0.518858 6 Cl py 167 0.503723 6 Cl d -1
165 0.450624 6 Cl d 2 156 0.435037 6 Cl pz
Vector 172 Occ=0.000000D+00 E= 2.551485D+00
MO Center= 6.4D-01, 9.4D-02, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.241762 2 N s 10 -3.229927 1 O s
227 -2.553245 8 Cl s 122 2.480198 5 C s
41 -2.347232 2 N s 91 -2.218978 4 O s
38 1.641982 2 N px 13 1.609795 1 O pz
68 1.278512 3 O s 92 1.213288 4 O px
Vector 173 Occ=0.000000D+00 E= 2.561216D+00
MO Center= 6.4D-01, 4.6D-01, -8.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.277855 7 Cl s 157 1.271412 6 Cl s
124 0.632888 5 C py 231 0.586032 8 Cl d -2
236 -0.533977 8 Cl d -2 154 0.496952 6 Cl px
125 0.425205 5 C pz 190 0.410502 7 Cl py
234 -0.386183 8 Cl d 1 225 0.371115 8 Cl py
Vector 174 Occ=0.000000D+00 E= 2.582439D+00
MO Center= 5.5D-01, -9.7D-02, -2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.644428 2 N s 10 -4.611769 1 O s
13 2.352676 1 O pz 91 -2.075354 4 O s
40 1.818894 2 N pz 38 1.686976 2 N px
12 -1.642289 1 O py 14 -1.619631 1 O s
39 -1.564451 2 N py 95 -1.571799 4 O s
Vector 175 Occ=0.000000D+00 E= 2.628058D+00
MO Center= -6.3D-01, -7.2D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.086464 5 C s 64 -3.839862 3 O s
41 -3.190350 2 N s 157 -2.809438 6 Cl s
192 -2.807935 7 Cl s 37 2.743244 2 N s
123 -2.489627 5 C px 65 -2.047668 3 O px
38 -1.995184 2 N px 227 1.668426 8 Cl s
Vector 176 Occ=0.000000D+00 E= 2.633772D+00
MO Center= 3.1D-01, 3.1D-01, -5.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.823962 5 C py 121 1.895523 5 C pz
141 1.719705 6 Cl s 176 -1.721210 7 Cl s
187 0.848084 7 Cl py 192 -0.748986 7 Cl s
157 0.733064 6 Cl s 116 -0.711898 5 C py
153 0.640242 6 Cl pz 190 0.616305 7 Cl py
Vector 177 Occ=0.000000D+00 E= 2.663256D+00
MO Center= -6.0D-01, -3.1D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.691631 5 C s 227 1.655274 8 Cl s
68 1.601778 3 O s 41 -1.424052 2 N s
37 -1.402103 2 N s 122 -1.370893 5 C s
119 1.295167 5 C px 67 -1.014055 3 O pz
123 -0.997973 5 C px 38 -0.960905 2 N px
Vector 178 Occ=0.000000D+00 E= 2.700512D+00
MO Center= -2.6D-01, 9.0D-02, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.661610 5 C s 157 -2.536884 6 Cl s
192 -2.533815 7 Cl s 121 2.475326 5 C pz
227 -2.002782 8 Cl s 91 -1.980129 4 O s
120 -1.875073 5 C py 95 -1.806979 4 O s
118 1.799794 5 C s 68 -1.553359 3 O s
Vector 179 Occ=0.000000D+00 E= 2.782808D+00
MO Center= -9.6D-02, 3.7D-01, -5.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.451973 5 C s 119 -3.436443 5 C px
211 2.401203 8 Cl s 227 -2.128133 8 Cl s
118 -1.732359 5 C s 37 -1.707044 2 N s
121 1.682882 5 C pz 68 1.610104 3 O s
221 -1.400787 8 Cl px 38 1.377465 2 N px
Vector 180 Occ=0.000000D+00 E= 2.949895D+00
MO Center= 4.5D-03, 2.4D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.474914 5 C s 91 -3.998640 4 O s
37 2.472229 2 N s 141 -2.387851 6 Cl s
176 -2.387217 7 Cl s 95 -2.064707 4 O s
122 1.871680 5 C s 187 1.626775 7 Cl py
94 1.594658 4 O pz 119 -1.528729 5 C px
Vector 181 Occ=0.000000D+00 E= 3.241921D+00
MO Center= 1.5D-01, 2.3D-01, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.897520 6 Cl s 176 -2.896187 7 Cl s
120 2.570120 5 C py 187 2.028063 7 Cl py
121 1.702085 5 C pz 153 1.593442 6 Cl pz
116 1.511077 5 C py 151 1.223834 6 Cl px
117 1.000431 5 C pz 184 -0.940936 7 Cl py
Vector 182 Occ=0.000000D+00 E= 3.251267D+00
MO Center= 6.1D-01, 2.1D-01, -5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.506633 5 C s 91 -3.110888 4 O s
211 3.006956 8 Cl s 121 2.668980 5 C pz
227 -2.358489 8 Cl s 95 -2.319965 4 O s
221 -2.227189 8 Cl px 119 -1.904607 5 C px
41 1.723696 2 N s 94 1.583474 4 O pz
Vector 183 Occ=0.000000D+00 E= 3.276525D+00
MO Center= 3.0D-01, 1.9D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.981931 4 O s 95 2.169017 4 O s
119 -2.113758 5 C px 141 -1.944991 6 Cl s
176 -1.947212 7 Cl s 121 -1.814046 5 C pz
41 -1.736410 2 N s 211 1.694047 8 Cl s
120 1.652782 5 C py 115 -1.452645 5 C px
Vector 184 Occ=0.000000D+00 E= 3.394542D+00
MO Center= 2.0D-01, 1.2D-01, -2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.844477 5 C d -2 133 0.713538 5 C d 0
131 -0.671693 5 C d -2 128 -0.490714 5 C d 0
151 -0.472641 6 Cl px 129 -0.464652 5 C d 1
141 -0.464482 6 Cl s 176 0.465493 7 Cl s
132 0.421118 5 C d -1 120 -0.416343 5 C py
Vector 185 Occ=0.000000D+00 E= 3.447174D+00
MO Center= 2.6D-01, 1.6D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.917412 2 N s 94 0.919294 4 O pz
91 -0.898590 4 O s 38 -0.833899 2 N px
131 -0.824080 5 C d -2 132 -0.773289 5 C d -1
119 0.755867 5 C px 64 -0.735534 3 O s
126 0.709613 5 C d -2 134 -0.666569 5 C d 1
Vector 186 Occ=0.000000D+00 E= 3.476373D+00
MO Center= 2.6D-01, 2.2D-01, -4.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.888659 5 C d 0 128 0.818789 5 C d 0
130 0.619403 5 C d 2 135 -0.601505 5 C d 2
116 -0.419219 5 C py 132 -0.390415 5 C d -1
129 -0.384322 5 C d 1 120 0.381657 5 C py
93 0.368935 4 O py 127 0.337916 5 C d -1
Vector 187 Occ=0.000000D+00 E= 3.552768D+00
MO Center= 2.6D-01, 7.4D-02, -1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.253273 5 C s 94 0.909891 4 O pz
68 -0.879683 3 O s 64 -0.841391 3 O s
130 -0.834845 5 C d 2 91 -0.797861 4 O s
41 0.782828 2 N s 38 -0.745843 2 N px
135 0.708788 5 C d 2 129 -0.702815 5 C d 1
Vector 188 Occ=0.000000D+00 E= 3.620218D+00
MO Center= 2.7D-01, -3.6D-02, -2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.525838 4 O s 37 1.409798 2 N s
94 1.393827 4 O pz 117 1.365171 5 C pz
122 -1.289448 5 C s 41 1.176624 2 N s
95 -1.162606 4 O s 93 -0.995745 4 O py
127 -0.945608 5 C d -1 116 -0.926986 5 C py
Vector 189 Occ=0.000000D+00 E= 3.689474D+00
MO Center= -7.0D-01, -8.4D-01, 1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.359057 2 N py 124 -1.034373 5 C py
31 -1.027915 2 N py 36 0.911511 2 N pz
192 0.843295 7 Cl s 157 -0.835701 6 Cl s
39 -0.695735 2 N py 125 -0.695176 5 C pz
32 -0.689389 2 N pz 40 -0.466190 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.181550D+00
MO Center= -4.8D-01, -7.5D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.069467 5 C s 91 -2.579066 4 O s
227 -2.153581 8 Cl s 34 2.007579 2 N px
92 1.974526 4 O px 64 1.603454 3 O s
123 1.435483 5 C px 38 1.196772 2 N px
96 -1.198897 4 O px 30 -1.087402 2 N px
Vector 191 Occ=0.000000D+00 E= 4.276100D+00
MO Center= -8.4D-01, -9.8D-01, 1.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.412655 5 C s 157 -2.724971 6 Cl s
192 -2.726663 7 Cl s 123 -1.954486 5 C px
41 -1.757488 2 N s 36 -1.672974 2 N pz
68 -1.537287 3 O s 14 1.484652 1 O s
10 1.408588 1 O s 64 -1.348402 3 O s
Vector 192 Occ=0.000000D+00 E= 4.657218D+00
MO Center= -7.6D-01, -8.7D-01, 1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.938098 2 N s 95 1.591296 4 O s
41 -1.375584 2 N s 64 -1.318264 3 O s
10 -1.259509 1 O s 227 -1.142530 8 Cl s
91 -1.061248 4 O s 123 0.999239 5 C px
51 -0.969757 2 N d -1 42 -0.852046 2 N px
Vector 193 Occ=0.000000D+00 E= 4.668394D+00
MO Center= -7.7D-01, -8.8D-01, 1.5D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.791563 2 N d -2 47 -0.595182 2 N d 0
50 -0.587023 2 N d -2 157 -0.489269 6 Cl s
192 0.481534 7 Cl s 52 0.439819 2 N d 0
48 -0.400752 2 N d 1 46 -0.385765 2 N d -1
124 -0.321776 5 C py 53 0.298111 2 N d 1
Vector 194 Occ=0.000000D+00 E= 4.683342D+00
MO Center= -7.2D-01, -8.6D-01, 1.5D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.662929 2 N d 0 120 -0.619651 5 C py
49 0.592684 2 N d 2 52 -0.582755 2 N d 0
54 -0.529474 2 N d 2 141 -0.469417 6 Cl s
176 0.469129 7 Cl s 48 -0.461816 2 N d 1
53 0.419950 2 N d 1 121 -0.418467 5 C pz
Vector 195 Occ=0.000000D+00 E= 4.866230D+00
MO Center= -8.9D-01, -9.8D-01, 1.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.981834 5 C s 14 1.097104 1 O s
227 -1.064912 8 Cl s 95 -0.991227 4 O s
10 -0.970741 1 O s 68 -0.924561 3 O s
157 -0.853039 6 Cl s 192 -0.854985 7 Cl s
52 0.728209 2 N d 0 11 0.710892 1 O px
Vector 196 Occ=0.000000D+00 E= 4.940618D+00
MO Center= -3.6D-01, -6.8D-01, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.371947 5 C py 157 1.266617 6 Cl s
192 -1.261999 7 Cl s 89 -0.996791 4 O py
125 0.919133 5 C pz 93 0.790186 4 O py
85 0.780251 4 O py 62 0.683007 3 O py
90 -0.668623 4 O pz 58 -0.561633 3 O py
Vector 197 Occ=0.000000D+00 E= 4.951157D+00
MO Center= -8.9D-01, -8.7D-01, 1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.058309 5 C s 227 -1.665734 8 Cl s
91 1.629627 4 O s 42 -1.542756 2 N px
68 -1.533996 3 O s 37 -1.172785 2 N s
53 -1.115308 2 N d 1 95 1.022258 4 O s
123 0.940330 5 C px 54 -0.887813 2 N d 2
Vector 198 Occ=0.000000D+00 E= 4.957826D+00
MO Center= -8.3D-01, -1.3D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.077807 1 O py 4 -0.882467 1 O py
9 0.723556 1 O pz 12 -0.720816 1 O py
157 -0.611754 6 Cl s 192 0.614392 7 Cl s
5 -0.592079 1 O pz 62 -0.570470 3 O py
13 -0.483320 1 O pz 58 0.471005 3 O py
Vector 199 Occ=0.000000D+00 E= 5.006651D+00
MO Center= -6.8D-01, -6.3D-01, 1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.908549 4 O py 124 -0.908167 5 C py
62 0.889927 3 O py 93 -0.796621 4 O py
192 0.786590 7 Cl s 157 -0.780729 6 Cl s
58 -0.701717 3 O py 85 -0.693206 4 O py
66 -0.686556 3 O py 43 -0.664858 2 N py
Vector 200 Occ=0.000000D+00 E= 5.160343D+00
MO Center= -2.1D-01, -9.3D-01, 1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.512351 5 C s 157 -1.225561 6 Cl s
192 -1.227717 7 Cl s 41 -1.162141 2 N s
95 -1.003405 4 O s 7 0.982331 1 O px
64 0.854914 3 O s 38 0.701839 2 N px
3 -0.687508 1 O px 92 0.684438 4 O px
Vector 201 Occ=0.000000D+00 E= 5.227994D+00
MO Center= -1.3D+00, -6.8D-01, 1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.298743 5 C s 42 -1.637007 2 N px
91 -1.477637 4 O s 227 -1.454778 8 Cl s
157 -1.229345 6 Cl s 192 -1.228438 7 Cl s
10 1.159910 1 O s 68 -1.105007 3 O s
38 1.049050 2 N px 63 -0.990521 3 O pz
Vector 202 Occ=0.000000D+00 E= 5.315751D+00
MO Center= -1.5D-01, -8.2D-01, 1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.979082 5 C s 64 -1.795567 3 O s
157 -1.504417 6 Cl s 192 -1.505457 7 Cl s
41 -1.452931 2 N s 38 -1.273185 2 N px
91 1.245539 4 O s 88 -1.139716 4 O px
10 0.942016 1 O s 53 -0.926218 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.528747D+00
MO Center= -1.9D-01, -7.0D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.374594 4 O s 90 1.182042 4 O pz
41 -1.018911 2 N s 118 -0.898107 5 C s
86 -0.795676 4 O pz 64 0.680280 3 O s
37 -0.669424 2 N s 42 -0.658140 2 N px
88 -0.659863 4 O px 89 -0.658326 4 O py
Vector 204 Occ=0.000000D+00 E= 5.962651D+00
MO Center= -6.4D-01, -8.2D-01, 1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.633992 2 N s 10 -1.892003 1 O s
64 -1.632942 3 O s 34 -1.216748 2 N px
122 1.105918 5 C s 61 -1.064337 3 O px
41 -0.986672 2 N s 9 0.926958 1 O pz
227 -0.798497 8 Cl s 88 -0.784385 4 O px
Vector 205 Occ=0.000000D+00 E= 6.226267D+00
MO Center= -1.0D+00, -9.8D-01, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.832521 1 O s 64 -2.690962 3 O s
122 -1.842281 5 C s 36 -1.623603 2 N pz
14 -1.588725 1 O s 68 1.367681 3 O s
35 1.356900 2 N py 34 -1.312834 2 N px
9 -1.204762 1 O pz 61 -1.116812 3 O px
Vector 206 Occ=0.000000D+00 E= 6.668655D+00
MO Center= -9.3D-01, -1.2D+00, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.738702 1 O d -2 21 -0.499172 1 O d 1
74 0.489918 3 O d 0 23 -0.359197 1 O d -2
22 0.271438 1 O d 2 76 0.257928 3 O d 2
26 0.242064 1 O d 1 73 0.240195 3 O d -1
79 -0.232359 3 O d 0 19 -0.137051 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.675646D+00
MO Center= -1.0D+00, -6.9D-01, 1.3D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.537354 3 O d 0 72 0.520400 3 O d -2
99 0.411132 4 O d -2 157 -0.389938 6 Cl s
18 0.384069 1 O d -2 192 0.383483 7 Cl s
73 -0.319535 3 O d -1 102 -0.276966 4 O d 1
79 0.266635 3 O d 0 124 -0.264361 5 C py
Vector 208 Occ=0.000000D+00 E= 6.736219D+00
MO Center= -5.7D-01, -1.5D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.188201 5 C s 41 -1.978769 2 N s
157 -1.397184 6 Cl s 192 -1.396636 7 Cl s
123 -1.282853 5 C px 64 -0.987762 3 O s
22 0.901272 1 O d 2 10 0.779913 1 O s
40 -0.626066 2 N pz 227 0.589344 8 Cl s
Vector 209 Occ=0.000000D+00 E= 6.782466D+00
MO Center= -1.7D+00, -3.9D-01, 1.1D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.088936 5 C s 157 -1.375560 6 Cl s
192 -1.377383 7 Cl s 123 -1.158800 5 C px
41 -0.993305 2 N s 10 -0.967069 1 O s
73 -0.875928 3 O d -1 64 0.764881 3 O s
38 0.708711 2 N px 91 -0.694345 4 O s
Vector 210 Occ=0.000000D+00 E= 6.810102D+00
MO Center= -5.6D-01, -7.8D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.435679 5 C py 20 0.424496 1 O d 0
99 0.410885 4 O d -2 103 0.374770 4 O d 2
102 -0.369986 4 O d 1 74 0.356888 3 O d 0
76 0.349429 3 O d 2 141 -0.323025 6 Cl s
176 0.323444 7 Cl s 101 0.318229 4 O d 0
Vector 211 Occ=0.000000D+00 E= 6.854669D+00
MO Center= -8.6D-02, -6.4D-01, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.687136 4 O d -2 101 -0.525436 4 O d 0
104 -0.462566 4 O d -2 72 -0.404071 3 O d -2
106 0.361532 4 O d 0 102 -0.345558 4 O d 1
100 -0.338254 4 O d -1 157 0.255313 6 Cl s
77 0.251995 3 O d -2 192 -0.251819 7 Cl s
Vector 212 Occ=0.000000D+00 E= 6.896506D+00
MO Center= -8.3D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.733256 1 O d 0 25 -0.509718 1 O d 0
22 0.504549 1 O d 2 157 -0.393270 6 Cl s
192 0.390784 7 Cl s 39 -0.360183 2 N py
27 -0.348959 1 O d 2 74 -0.332366 3 O d 0
124 -0.325976 5 C py 19 0.320091 1 O d -1
Vector 213 Occ=0.000000D+00 E= 6.900552D+00
MO Center= -5.2D-01, -7.5D-01, 1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.791983 5 C s 95 -1.642915 4 O s
37 1.178435 2 N s 157 -1.068386 6 Cl s
192 -1.069209 7 Cl s 91 -0.764727 4 O s
123 -0.682401 5 C px 118 0.647883 5 C s
92 0.561140 4 O px 103 0.518406 4 O d 2
Vector 214 Occ=0.000000D+00 E= 6.958682D+00
MO Center= -4.0D-01, -5.9D-01, 1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.670589 4 O d 0 120 -0.527502 5 C py
72 -0.489599 3 O d -2 106 -0.487964 4 O d 0
103 0.462324 4 O d 2 77 0.380763 3 O d -2
75 0.374506 3 O d 1 121 -0.354425 5 C pz
108 -0.332108 4 O d 2 141 -0.310424 6 Cl s
Vector 215 Occ=0.000000D+00 E= 6.996932D+00
MO Center= -3.4D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.369502 5 C s 95 -1.509377 4 O s
157 -0.934164 6 Cl s 192 -0.934613 7 Cl s
37 0.927367 2 N s 91 -0.762556 4 O s
118 0.644626 5 C s 92 0.637143 4 O px
21 -0.598443 1 O d 1 123 -0.535686 5 C px
Vector 216 Occ=0.000000D+00 E= 7.095576D+00
MO Center= -1.1D+00, -9.0D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.224351 5 C s 37 2.871377 2 N s
95 -2.453756 4 O s 91 -1.836324 4 O s
118 1.771560 5 C s 157 -1.509511 6 Cl s
192 -1.509104 7 Cl s 10 -1.033718 1 O s
38 0.912341 2 N px 121 0.816711 5 C pz
Vector 217 Occ=0.000000D+00 E= 7.186692D+00
MO Center= -9.5D-01, -1.0D+00, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.151717 5 C s 14 3.024002 1 O s
68 -2.852830 3 O s 40 -1.622310 2 N pz
44 -1.479993 2 N pz 64 -1.429848 3 O s
95 -1.397749 4 O s 10 1.386204 1 O s
39 1.323600 2 N py 157 -1.246977 6 Cl s
Vector 218 Occ=0.000000D+00 E= 7.223695D+00
MO Center= -1.1D+00, -8.4D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.838858 2 N s 64 -2.101017 3 O s
38 -1.667750 2 N px 10 -1.599270 1 O s
68 -1.467399 3 O s 65 -1.197165 3 O px
14 -1.001289 1 O s 13 0.877721 1 O pz
67 -0.802878 3 O pz 66 0.782831 3 O py
Vector 219 Occ=0.000000D+00 E= 7.237661D+00
MO Center= 1.9D-01, -6.8D-01, 9.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.902024 2 N s 91 -1.257059 4 O s
14 -1.145271 1 O s 118 1.057271 5 C s
122 0.990814 5 C s 10 -0.985184 1 O s
68 0.910140 3 O s 123 -0.799971 5 C px
95 -0.721472 4 O s 119 0.716463 5 C px
Vector 220 Occ=0.000000D+00 E= 7.393196D+00
MO Center= 3.4D-01, -6.5D-01, 8.7D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.850561 2 N s 118 1.736607 5 C s
94 1.674319 4 O pz 37 -1.484084 2 N s
95 -1.287255 4 O s 93 -0.942342 4 O py
38 -0.917062 2 N px 92 -0.888882 4 O px
121 0.867151 5 C pz 108 0.795049 4 O d 2
Vector 221 Occ=0.000000D+00 E= 9.733999D+00
MO Center= -4.4D-01, 6.3D-01, -8.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264417 6 Cl s 174 -2.263577 7 Cl s
138 -1.893951 6 Cl s 173 1.893244 7 Cl s
140 -1.477053 6 Cl s 175 1.476560 7 Cl s
157 -1.409553 6 Cl s 192 1.406296 7 Cl s
141 1.293062 6 Cl s 176 -1.292871 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.746420D+00
MO Center= 1.6D+00, 3.3D-01, -9.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.654770 5 C s 123 -3.365689 5 C px
157 -3.243219 6 Cl s 192 -3.244949 7 Cl s
209 -2.975394 8 Cl s 41 -2.853878 2 N s
227 2.586143 8 Cl s 208 2.485248 8 Cl s
210 1.980231 8 Cl s 211 -1.856650 8 Cl s
Vector 223 Occ=0.000000D+00 E= 9.785755D+00
MO Center= -9.5D-02, 5.8D-01, -8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.518271 5 C s 41 -2.240924 2 N s
139 -2.116483 6 Cl s 174 -2.117846 7 Cl s
138 1.760033 6 Cl s 173 1.761166 7 Cl s
140 1.458384 6 Cl s 175 1.459316 7 Cl s
141 -1.444765 6 Cl s 176 -1.445735 7 Cl s
Vector 224 Occ=0.000000D+00 E= 2.347080D+01
MO Center= 2.9D-01, 1.5D-01, -3.1D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.210955 5 C s 109 2.028850 5 C s
122 1.358203 5 C s 114 0.723744 5 C s
118 -0.712158 5 C s 157 -0.538879 6 Cl s
192 -0.539000 7 Cl s 41 -0.491946 2 N s
91 -0.448255 4 O s 98 -0.317357 4 O pz
Vector 225 Occ=0.000000D+00 E= 2.581864D+01
MO Center= -3.3D-01, 6.1D-01, -8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.208509 6 Cl py 143 2.187959 6 Cl py
182 1.868899 7 Cl pz 179 1.851483 7 Cl pz
149 -1.558903 6 Cl py 180 1.421020 7 Cl px
177 1.407800 7 Cl px 185 -1.318761 7 Cl pz
183 -1.002808 7 Cl px 145 -0.885860 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.585997D+01
MO Center= 1.2D+00, 3.9D-01, -9.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.347931 8 Cl py 213 2.326654 8 Cl py
219 -1.659067 8 Cl py 217 1.574132 8 Cl pz
214 1.559867 8 Cl pz 180 -1.272010 7 Cl px
177 -1.260415 7 Cl px 145 1.238359 6 Cl px
142 1.227024 6 Cl px 220 -1.112294 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.590908D+01
MO Center= 1.1D+00, 4.0D-01, -9.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.800781 8 Cl pz 214 1.785389 8 Cl pz
216 -1.507402 8 Cl py 213 -1.494485 8 Cl py
215 1.471887 8 Cl px 212 1.459145 8 Cl px
180 1.430842 7 Cl px 177 1.418476 7 Cl px
122 -1.408503 5 C s 145 1.389677 6 Cl px
Vector 228 Occ=0.000000D+00 E= 2.602352D+01
MO Center= -3.8D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.866420 5 C s 182 -2.345288 7 Cl pz
179 -2.327854 7 Cl pz 146 1.988045 6 Cl py
143 1.973315 6 Cl py 185 1.680432 7 Cl pz
149 -1.425048 6 Cl py 147 -1.392387 6 Cl pz
144 -1.381961 6 Cl pz 157 -1.182170 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.605627D+01
MO Center= 5.4D-01, 4.9D-01, -8.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.856893 7 Cl px 177 1.843778 7 Cl px
217 -1.823524 8 Cl pz 214 -1.810589 8 Cl pz
145 1.644119 6 Cl px 142 1.632595 6 Cl px
183 -1.336130 7 Cl px 220 1.311102 8 Cl pz
216 1.247589 8 Cl py 213 1.238779 8 Cl py
Vector 230 Occ=0.000000D+00 E= 2.607368D+01
MO Center= 1.3D-01, 5.4D-01, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.630246 6 Cl pz 144 1.618905 6 Cl pz
182 -1.482163 7 Cl pz 179 -1.472009 7 Cl pz
216 1.371188 8 Cl py 213 1.361818 8 Cl py
180 1.265185 7 Cl px 177 1.256587 7 Cl px
145 -1.225006 6 Cl px 142 -1.216735 6 Cl px
Vector 231 Occ=0.000000D+00 E= 2.712199D+01
MO Center= -3.3D-01, 5.9D-01, -7.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.312460 7 Cl py 181 2.305276 7 Cl py
184 -1.820024 7 Cl py 144 1.801267 6 Cl pz
147 1.795748 6 Cl pz 142 1.520559 6 Cl px
145 1.515998 6 Cl px 150 -1.416468 6 Cl pz
187 1.417852 7 Cl py 120 1.364577 5 C py
Vector 232 Occ=0.000000D+00 E= 2.728337D+01
MO Center= 1.7D+00, 3.2D-01, -9.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.162734 8 Cl px 215 3.149615 8 Cl px
227 2.581270 8 Cl s 218 -2.498061 8 Cl px
221 1.911234 8 Cl px 123 -1.659794 5 C px
211 -1.651950 8 Cl s 122 -1.627440 5 C s
118 1.394094 5 C s 119 1.270234 5 C px
Vector 233 Occ=0.000000D+00 E= 2.744318D+01
MO Center= -3.6D-01, 6.1D-01, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.422622 5 C s 157 -2.468780 6 Cl s
192 -2.469045 7 Cl s 178 -2.443540 7 Cl py
181 -2.430854 7 Cl py 144 1.945683 6 Cl pz
147 1.935613 6 Cl pz 184 1.936818 7 Cl py
150 -1.541861 6 Cl pz 123 -1.530466 5 C px
Vector 234 Occ=0.000000D+00 E= 3.538954D+01
MO Center= -7.5D-01, -8.7D-01, 1.5D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.297011 2 N s 28 2.150113 2 N s
41 -0.611941 2 N s 122 0.594448 5 C s
33 0.519631 2 N s 64 -0.438691 3 O s
10 -0.383135 1 O s 95 0.251081 4 O s
157 -0.244078 6 Cl s 192 -0.244271 7 Cl s
Vector 235 Occ=0.000000D+00 E= 4.985270D+01
MO Center= -4.8D-01, -1.1D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.767940 1 O s 1 1.694418 1 O s
122 1.267380 5 C s 83 -1.234694 4 O s
82 1.181628 4 O s 56 -0.924313 3 O s
55 0.885792 3 O s 91 -0.759692 4 O s
41 -0.730076 2 N s 37 0.633894 2 N s
Vector 236 Occ=0.000000D+00 E= 4.989771D+01
MO Center= -8.0D-01, -5.0D-01, 9.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.746834 3 O s 55 1.672189 3 O s
83 1.561760 4 O s 82 -1.492998 4 O s
68 0.585932 3 O s 91 0.585289 4 O s
64 -0.365166 3 O s 42 0.332797 2 N px
41 -0.277628 2 N s 60 0.278453 3 O s
Vector 237 Occ=0.000000D+00 E= 4.994541D+01
MO Center= -6.4D-01, -9.6D-01, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.534465 1 O s 1 1.467366 1 O s
56 1.268669 3 O s 83 1.251970 4 O s
55 -1.213075 3 O s 82 -1.195497 4 O s
91 0.552270 4 O s 14 0.515528 1 O s
64 0.473285 3 O s 122 -0.467953 5 C s
Vector 238 Occ=0.000000D+00 E= 2.157286D+02
MO Center= -4.3D-01, 6.2D-01, -7.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.357182 6 Cl s 172 -1.356404 7 Cl s
136 -1.091022 6 Cl s 171 1.090397 7 Cl s
138 -1.031075 6 Cl s 173 1.030485 7 Cl s
139 0.706394 6 Cl s 174 -0.705991 7 Cl s
140 -0.335284 6 Cl s 175 0.335099 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157506D+02
MO Center= 1.9D+00, 3.0D-01, -1.0D+00, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.878425 8 Cl s 206 -1.509932 8 Cl s
208 -1.427971 8 Cl s 122 -1.081900 5 C s
209 0.979907 8 Cl s 123 0.717856 5 C px
157 0.673584 6 Cl s 192 0.673870 7 Cl s
227 -0.613656 8 Cl s 41 0.548875 2 N s
Vector 240 Occ=0.000000D+00 E= 2.157940D+02
MO Center= -3.3D-01, 6.1D-01, -8.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.328205 6 Cl s 172 -1.329063 7 Cl s
122 1.213367 5 C s 136 1.067421 6 Cl s
171 1.068111 7 Cl s 138 1.011470 6 Cl s
173 1.012124 7 Cl s 139 -0.696927 6 Cl s
174 -0.697378 7 Cl s 41 -0.604087 2 N s
center of mass
--------------
x = 0.01143996 y = 0.01571587 z = -0.02689726
moments of inertia (a.u.)
------------------
1741.507103237753 -187.249205458887 350.482497042432
-187.249205458887 1841.415784200916 258.413796633556
350.482497042432 258.413796633556 1484.599800367144
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.185929 0.092965 0.092965 -0.000000
1 0 1 0 0.275149 0.137574 0.137574 0.000000
1 0 0 1 -0.466569 -0.233284 -0.233284 0.000000
2 2 0 0 -49.446083 -219.005916 -219.005916 388.565749
2 1 1 0 0.124819 -46.215090 -46.215090 92.554999
2 1 0 1 0.809735 87.252845 87.252845 -173.695955
2 0 2 0 -47.792941 -193.683257 -193.683257 339.573574
2 0 1 1 2.372082 66.460764 66.460764 -130.549445
2 0 0 2 -49.958012 -284.173536 -284.173536 518.389061
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.078789 -2.976867 4.765150 0.002906 -0.023638 0.034363
2 N -1.414706 -1.650223 2.889389 0.047783 0.016706 -0.039443
3 O -3.376015 -0.709498 2.083629 -0.030411 0.015296 -0.013584
4 O 0.822843 -1.217797 1.563406 -0.013118 -0.010075 0.019021
5 C 0.549494 0.300352 -0.614805 -0.022131 -0.007572 0.018044
6 Cl -1.289871 -1.135934 -3.050719 0.006061 -0.000599 -0.005388
7 Cl -0.342684 3.484635 0.051663 0.006883 0.003393 -0.002713
8 Cl 3.730300 0.532637 -1.932379 0.002028 0.006490 -0.010300
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 22.75 |
----------------------------------------
| WALL | 0.02 | 22.75 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1699.13162250 0.0D+00 0.04169 0.01424 0.00000 0.00000 124.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.22871 0.04169
2 Stretch 2 3 1.22753 0.03663
3 Stretch 2 4 1.39525 -0.02797
4 Stretch 4 5 1.41243 0.00200
5 Stretch 5 6 1.78513 0.00084
6 Stretch 5 7 1.78513 0.00085
7 Stretch 5 8 1.82604 0.00624
8 Bend 1 2 3 129.39343 -0.00086
9 Bend 1 2 4 112.16067 0.00308
10 Bend 2 4 5 114.63199 -0.01491
11 Bend 3 2 4 118.44590 -0.00223
12 Bend 4 5 6 113.76330 0.00292
13 Bend 4 5 7 113.75052 0.00292
14 Bend 4 5 8 104.80250 0.01015
15 Bend 6 5 7 113.60030 0.00095
16 Bend 6 5 8 104.80627 -0.00928
17 Bend 7 5 8 104.81398 -0.00928
18 Torsion 1 2 4 5 -179.97233 0.00000
19 Torsion 2 4 5 6 -66.07715 -0.00359
20 Torsion 2 4 5 7 66.11759 0.00361
21 Torsion 2 4 5 8 -179.97827 0.00001
22 Torsion 3 2 4 5 0.03178 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 125.9
Time prior to 1st pass: 125.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1058581226 -2.35D+03 5.94D-03 2.02D-01 133.6
d= 0,ls=0.0,diis 2 -1699.1370206713 -3.12D-02 7.94D-04 1.25D-02 141.3
d= 0,ls=0.0,diis 3 -1699.1342704244 2.75D-03 4.38D-04 4.39D-02 149.1
d= 0,ls=0.0,diis 4 -1699.1379967209 -3.73D-03 1.46D-04 2.74D-03 156.9
d= 0,ls=0.0,diis 5 -1699.1382195511 -2.23D-04 5.49D-05 4.07D-04 165.6
d= 0,ls=0.0,diis 6 -1699.1382543923 -3.48D-05 2.25D-05 1.04D-05 173.3
d= 0,ls=0.0,diis 7 -1699.1382553265 -9.34D-07 6.14D-06 1.61D-06 180.8
Total DFT energy = -1699.138255326463
One electron energy = -3645.733908925135
Coulomb energy = 1413.931898994377
Exchange-Corr. energy = -122.729715295051
Nuclear repulsion energy = 655.393469899347
Numeric. integr. density = 88.000006908496
Total iterative time = 54.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015994D+02
MO Center= -6.9D-01, -5.5D-01, -1.7D+00, r^2= 5.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.653979 6 Cl s 136 0.411549 6 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015994D+02
MO Center= -1.9D-01, 1.9D+00, -3.9D-02, r^2= 5.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.653979 7 Cl s 171 0.411549 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015959D+02
MO Center= 2.0D+00, 1.9D-01, -9.0D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 4 Occ=2.000000D+00 E=-1.925845D+01
MO Center= 3.8D-01, -5.9D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551302 4 O s 83 0.469680 4 O s
Vector 5 Occ=2.000000D+00 E=-1.922490D+01
MO Center= -1.8D+00, -4.6D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551280 3 O s 56 0.469692 3 O s
Vector 6 Occ=2.000000D+00 E=-1.922203D+01
MO Center= -4.9D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551280 1 O s 2 0.469704 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465076D+01
MO Center= -7.8D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557532 2 N s 29 0.465589 2 N s
Vector 8 Occ=2.000000D+00 E=-1.044264D+01
MO Center= 3.1D-01, 2.0D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563372 5 C s 110 0.463543 5 C s
Vector 9 Occ=2.000000D+00 E=-9.513702D+00
MO Center= -6.7D-01, -4.3D-01, -1.6D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.594915 6 Cl s 138 0.485270 6 Cl s
137 -0.318791 6 Cl s 174 -0.135664 7 Cl s
136 -0.118752 6 Cl s 173 -0.110582 7 Cl s
172 0.072658 7 Cl s 140 0.059029 6 Cl s
192 -0.030169 7 Cl s 141 -0.029677 6 Cl s
Vector 10 Occ=2.000000D+00 E=-9.513700D+00
MO Center= -2.2D-01, 1.8D+00, -1.2D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.594882 7 Cl s 173 0.485282 7 Cl s
172 -0.318792 7 Cl s 139 0.135520 6 Cl s
171 -0.118752 7 Cl s 138 0.110631 6 Cl s
137 -0.072663 6 Cl s 175 0.059250 7 Cl s
122 0.046307 5 C s 176 -0.030413 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.509741D+00
MO Center= 2.0D+00, 1.9D-01, -9.0D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610152 8 Cl s 208 0.497745 8 Cl s
207 -0.326973 8 Cl s 206 -0.121800 8 Cl s
210 0.060479 8 Cl s 227 0.037503 8 Cl s
123 -0.033029 5 C px 211 -0.029670 8 Cl s
157 -0.026637 6 Cl s 192 -0.026639 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.279214D+00
MO Center= -6.8D-01, -4.9D-01, -1.6D+00, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.864506 6 Cl pz 142 0.667811 6 Cl px
143 0.539348 6 Cl py 147 0.233784 6 Cl pz
145 0.180592 6 Cl px 178 0.180578 7 Cl py
146 0.145851 6 Cl py 177 -0.050977 7 Cl px
181 0.048834 7 Cl py 179 0.041991 7 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.279211D+00
MO Center= -2.1D-01, 1.8D+00, -7.8D-02, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.144181 7 Cl py 177 -0.322901 7 Cl px
181 0.309414 7 Cl py 179 0.266121 7 Cl pz
144 -0.136436 6 Cl pz 142 -0.105381 6 Cl px
180 -0.087320 7 Cl px 143 -0.085132 6 Cl py
182 0.071965 7 Cl pz 184 0.049359 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.275477D+00
MO Center= 2.1D+00, 1.9D-01, -9.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.185902 8 Cl px 214 -0.338582 8 Cl pz
215 0.320700 8 Cl px 217 -0.091563 8 Cl pz
218 0.051144 8 Cl px
Vector 15 Occ=2.000000D+00 E=-7.267994D+00
MO Center= -6.9D-01, -5.3D-01, -1.7D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.873947 6 Cl py 144 -0.798823 6 Cl pz
142 0.328275 6 Cl px 146 0.236245 6 Cl py
147 -0.215939 6 Cl pz 179 0.107871 7 Cl pz
145 0.088739 6 Cl px 149 0.036917 6 Cl py
150 -0.033734 6 Cl pz 178 -0.030855 7 Cl py
Vector 16 Occ=2.000000D+00 E=-7.267992D+00
MO Center= -2.0D-01, 1.9D+00, -5.2D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.162449 7 Cl pz 178 -0.332208 7 Cl py
182 0.314233 7 Cl pz 177 -0.219125 7 Cl px
181 -0.089804 7 Cl py 143 -0.081180 6 Cl py
144 0.074114 6 Cl pz 180 -0.059234 7 Cl px
185 0.049100 7 Cl pz 142 -0.030373 6 Cl px
Vector 17 Occ=2.000000D+00 E=-7.267805D+00
MO Center= -6.9D-01, -5.3D-01, -1.7D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.973928 6 Cl px 143 -0.670908 6 Cl py
144 -0.333773 6 Cl pz 145 0.263272 6 Cl px
146 -0.181358 6 Cl py 177 -0.106528 7 Cl px
147 -0.090225 6 Cl pz 148 0.041116 6 Cl px
180 -0.028797 7 Cl px 149 -0.028328 6 Cl py
Vector 18 Occ=2.000000D+00 E=-7.267803D+00
MO Center= -2.0D-01, 1.9D+00, -5.2D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.164452 7 Cl px 180 0.314774 7 Cl px
179 0.293881 7 Cl pz 178 0.260273 7 Cl py
142 0.089150 6 Cl px 182 0.079441 7 Cl pz
181 0.070357 7 Cl py 143 -0.061307 6 Cl py
183 0.049162 7 Cl px 144 -0.030607 6 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.263951D+00
MO Center= 2.0D+00, 1.9D-01, -9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.973454 8 Cl pz 213 -0.709231 8 Cl py
212 0.268531 8 Cl px 217 0.263146 8 Cl pz
216 -0.191720 8 Cl py 215 0.072587 8 Cl px
220 0.041075 8 Cl pz 219 -0.029930 8 Cl py
Vector 20 Occ=2.000000D+00 E=-7.263784D+00
MO Center= 2.0D+00, 1.9D-01, -9.0D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009693 8 Cl py 214 0.678509 8 Cl pz
216 0.272938 8 Cl py 212 0.207086 8 Cl px
217 0.183413 8 Cl pz 215 0.055979 8 Cl px
219 0.042604 8 Cl py 220 0.028630 8 Cl pz
Vector 21 Occ=2.000000D+00 E=-1.341762D+00
MO Center= -8.6D-01, -9.2D-01, 1.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.423429 2 N s 6 0.253229 1 O s
60 0.248596 3 O s 10 0.169565 1 O s
64 0.166594 3 O s 29 -0.147620 2 N s
87 0.139752 4 O s 91 0.129564 4 O s
41 0.121534 2 N s 37 0.112064 2 N s
Vector 22 Occ=2.000000D+00 E=-1.158486D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.357297 3 O s 6 0.350450 1 O s
64 -0.268579 3 O s 10 0.258191 1 O s
34 0.146185 2 N px 36 0.131079 2 N pz
56 0.123871 3 O s 2 -0.121257 1 O s
35 -0.117820 2 N py 30 0.105499 2 N px
Vector 23 Occ=2.000000D+00 E=-1.143805D+00
MO Center= 8.3D-02, -4.9D-01, 7.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.468147 4 O s 91 0.405787 4 O s
114 0.198460 5 C s 83 -0.163186 4 O s
60 -0.125149 3 O s 6 -0.117823 1 O s
95 -0.114353 4 O s 82 -0.101959 4 O s
34 0.091785 2 N px 10 -0.082715 1 O s
Vector 24 Occ=2.000000D+00 E=-9.535460D-01
MO Center= 2.3D-01, 2.6D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.440623 5 C s 114 -0.274153 5 C s
140 -0.265526 6 Cl s 175 -0.265513 7 Cl s
141 -0.255924 6 Cl s 176 -0.255926 7 Cl s
210 -0.241527 8 Cl s 211 -0.231881 8 Cl s
157 -0.220531 6 Cl s 192 -0.220575 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.734553D-01
MO Center= -3.2D-01, 5.8D-01, -7.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.430255 6 Cl s 175 -0.430446 7 Cl s
141 0.389401 6 Cl s 176 -0.389575 7 Cl s
139 -0.281088 6 Cl s 174 0.281213 7 Cl s
138 -0.151761 6 Cl s 173 0.151829 7 Cl s
157 -0.111950 6 Cl s 192 0.111966 7 Cl s
Vector 26 Occ=2.000000D+00 E=-8.682471D-01
MO Center= 1.0D+00, 3.0D-01, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.486986 8 Cl s 211 0.437033 8 Cl s
209 -0.317890 8 Cl s 140 -0.252269 6 Cl s
175 -0.251928 7 Cl s 141 -0.226634 6 Cl s
176 -0.226324 7 Cl s 208 -0.171668 8 Cl s
139 0.164650 6 Cl s 174 0.164428 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.739736D-01
MO Center= 1.3D-01, -4.5D-01, 6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.241155 8 Cl s 122 -0.228829 5 C s
211 0.227374 8 Cl s 33 0.217564 2 N s
37 0.217881 2 N s 90 0.181578 4 O pz
6 -0.168777 1 O s 114 -0.166827 5 C s
10 -0.163999 1 O s 209 -0.155504 8 Cl s
Vector 28 Occ=2.000000D+00 E=-6.428389D-01
MO Center= -9.1D-01, -5.8D-01, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.322335 3 O s 60 0.288274 3 O s
33 -0.276313 2 N s 10 0.253454 1 O s
37 -0.217674 2 N s 6 0.215071 1 O s
114 -0.201972 5 C s 122 0.199704 5 C s
61 -0.145841 3 O px 118 -0.144705 5 C s
Vector 29 Occ=2.000000D+00 E=-6.261800D-01
MO Center= -7.8D-01, -8.6D-01, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.275673 2 N py 36 0.184900 2 N pz
31 0.181851 2 N py 39 0.159152 2 N py
8 0.141277 1 O py 62 0.141198 3 O py
32 0.121972 2 N pz 40 0.106740 2 N pz
89 0.102967 4 O py 66 0.102109 3 O py
Vector 30 Occ=2.000000D+00 E=-6.094627D-01
MO Center= -2.7D-01, -8.9D-02, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.462046 5 C s 114 -0.252459 5 C s
118 -0.233630 5 C s 141 0.207418 6 Cl s
176 0.207356 7 Cl s 140 0.189802 6 Cl s
175 0.189737 7 Cl s 10 -0.164470 1 O s
187 0.148300 7 Cl py 87 0.147533 4 O s
Vector 31 Occ=2.000000D+00 E=-5.857145D-01
MO Center= -9.0D-01, -9.2D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.300501 1 O s 64 -0.267170 3 O s
122 -0.234009 5 C s 6 0.230486 1 O s
60 -0.205438 3 O s 61 0.198418 3 O px
9 0.179527 1 O pz 36 -0.147908 2 N pz
57 0.140014 3 O px 34 -0.135108 2 N px
Vector 32 Occ=2.000000D+00 E=-5.303133D-01
MO Center= 7.0D-01, -1.3D-01, -1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.248134 8 Cl px 211 0.218523 8 Cl s
122 -0.210550 5 C s 115 -0.187366 5 C px
210 0.165346 8 Cl s 212 -0.165513 8 Cl px
88 -0.142689 4 O px 117 0.135520 5 C pz
119 -0.135494 5 C px 91 -0.121331 4 O s
Vector 33 Occ=2.000000D+00 E=-5.300122D-01
MO Center= -1.3D-01, 2.7D-01, -3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.214985 7 Cl py 116 0.207307 5 C py
141 0.177310 6 Cl s 176 -0.177329 7 Cl s
153 -0.171579 6 Cl pz 151 -0.164370 6 Cl px
178 0.142574 7 Cl py 117 0.138970 5 C pz
140 0.137845 6 Cl s 175 -0.137842 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.809784D-01
MO Center= 1.3D-01, -1.1D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.287557 5 C s 91 -0.224545 4 O s
87 -0.187907 4 O s 221 -0.183726 8 Cl px
123 -0.179571 5 C px 115 0.171895 5 C px
152 -0.157441 6 Cl py 157 -0.149245 6 Cl s
192 -0.149272 7 Cl s 187 0.135335 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.105678D-01
MO Center= -1.1D-01, -4.4D-01, 6.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.221436 4 O px 92 0.194244 4 O px
7 0.180894 1 O px 223 0.164464 8 Cl pz
11 0.156725 1 O px 84 0.152291 4 O px
61 0.142922 3 O px 186 -0.127143 7 Cl px
222 -0.127391 8 Cl py 3 0.125736 1 O px
Vector 36 Occ=2.000000D+00 E=-4.056896D-01
MO Center= 1.1D-01, -1.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.275436 4 O py 93 0.251811 4 O py
85 0.189306 4 O py 90 0.184916 4 O pz
151 0.173701 6 Cl px 94 0.169048 4 O pz
188 0.140404 7 Cl pz 186 -0.132821 7 Cl px
86 0.127092 4 O pz 152 0.117257 6 Cl py
Vector 37 Occ=2.000000D+00 E=-3.874698D-01
MO Center= -7.5D-01, -4.7D-01, 9.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.229499 3 O py 66 0.201134 3 O py
8 -0.193349 1 O py 153 -0.169401 6 Cl pz
12 -0.166649 1 O py 58 0.157397 3 O py
63 0.153884 3 O pz 187 -0.139241 7 Cl py
67 0.134867 3 O pz 4 -0.132482 1 O py
Vector 38 Occ=2.000000D+00 E=-3.812780D-01
MO Center= -4.2D-01, 4.8D-01, -5.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.284476 7 Cl pz 152 0.274482 6 Cl py
186 -0.197346 7 Cl px 179 0.176788 7 Cl pz
143 -0.170221 6 Cl py 153 -0.170929 6 Cl pz
191 -0.170832 7 Cl pz 155 0.168222 6 Cl py
151 -0.162712 6 Cl px 185 -0.133401 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-3.732960D-01
MO Center= 2.7D-01, -9.2D-02, 5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.265155 8 Cl py 153 0.192083 6 Cl pz
187 0.189396 7 Cl py 223 0.177985 8 Cl pz
213 -0.165123 8 Cl py 225 0.163958 8 Cl py
8 -0.162695 1 O py 12 -0.142597 1 O py
62 0.134083 3 O py 186 0.130065 7 Cl px
Vector 40 Occ=2.000000D+00 E=-3.681393D-01
MO Center= -1.1D-02, -4.1D-01, 6.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.278902 1 O px 11 0.247646 1 O px
3 0.191673 1 O px 223 -0.190588 8 Cl pz
186 0.156543 7 Cl px 153 -0.155200 6 Cl pz
151 0.152376 6 Cl px 188 -0.141815 7 Cl pz
221 0.122097 8 Cl px 214 0.118353 8 Cl pz
Vector 41 Occ=2.000000D+00 E=-3.554956D-01
MO Center= -4.1D-01, -3.4D-01, 6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.253132 3 O pz 223 0.234036 8 Cl pz
67 0.227397 3 O pz 59 0.174885 3 O pz
7 0.167143 1 O px 222 -0.151751 8 Cl py
62 -0.144233 3 O py 214 -0.144605 8 Cl pz
226 0.143795 8 Cl pz 11 0.142454 1 O px
Vector 42 Occ=2.000000D+00 E=-3.468573D-01
MO Center= -2.6D-01, 4.6D-01, -6.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.384527 7 Cl pz 152 0.350369 6 Cl py
191 0.248575 7 Cl pz 179 -0.235197 7 Cl pz
155 0.226862 6 Cl py 143 -0.213980 6 Cl py
185 0.178515 7 Cl pz 153 -0.167171 6 Cl pz
149 0.162287 6 Cl py 93 -0.117807 4 O py
Vector 43 Occ=2.000000D+00 E=-3.448559D-01
MO Center= 7.4D-01, 2.4D-01, -5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.289465 8 Cl pz 122 0.245698 5 C s
222 -0.234132 8 Cl py 151 0.228819 6 Cl px
186 0.225624 7 Cl px 221 0.193399 8 Cl px
226 0.194243 8 Cl pz 214 -0.178035 8 Cl pz
225 -0.155276 8 Cl py 154 0.146611 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.333865D-01
MO Center= 5.8D-01, 4.5D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.320936 7 Cl px 222 -0.321100 8 Cl py
151 -0.275261 6 Cl px 189 0.217543 7 Cl px
223 -0.215693 8 Cl pz 225 -0.215653 8 Cl py
177 -0.194747 7 Cl px 213 0.195679 8 Cl py
154 -0.186608 6 Cl px 142 0.166817 6 Cl px
Vector 45 Occ=0.000000D+00 E=-1.047756D-01
MO Center= -9.1D-01, -8.8D-01, 1.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367037 2 N py 157 -0.351504 6 Cl s
192 0.351420 7 Cl s 35 0.315617 2 N py
124 -0.290717 5 C py 40 0.246272 2 N pz
66 -0.241041 3 O py 12 -0.239482 1 O py
36 0.211799 2 N pz 31 0.209220 2 N py
Vector 46 Occ=0.000000D+00 E=-8.095787D-02
MO Center= 6.5D-01, 4.0D-01, -7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.519058 5 C s 227 -1.373586 8 Cl s
157 -1.164674 6 Cl s 192 -1.164572 7 Cl s
118 0.824664 5 C s 125 -0.517847 5 C pz
228 0.482944 8 Cl px 114 0.458338 5 C s
224 0.387140 8 Cl px 194 0.344965 7 Cl py
Vector 47 Occ=0.000000D+00 E=-6.023242D-02
MO Center= 1.5D-01, 9.9D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.998961 5 C s 157 -1.876934 6 Cl s
192 -1.877102 7 Cl s 123 -1.730835 5 C px
41 -1.337371 2 N s 227 1.173635 8 Cl s
194 0.596461 7 Cl py 160 -0.498192 6 Cl pz
68 0.485414 3 O s 37 -0.416511 2 N s
Vector 48 Occ=0.000000D+00 E=-1.733232D-02
MO Center= -2.4D-01, 5.1D-01, -6.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.335536 6 Cl s 192 -1.334626 7 Cl s
124 0.856360 5 C py 194 0.620736 7 Cl py
125 0.574066 5 C pz 160 0.501969 6 Cl pz
120 0.459759 5 C py 158 0.419561 6 Cl px
190 0.324172 7 Cl py 116 0.309991 5 C py
Vector 49 Occ=0.000000D+00 E=-8.129125D-03
MO Center= -1.5D-01, -1.9D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.023685 5 C s 41 1.162752 2 N s
157 -0.946178 6 Cl s 192 -0.947319 7 Cl s
14 -0.830472 1 O s 95 -0.733429 4 O s
37 0.663625 2 N s 68 -0.663202 3 O s
194 0.618299 7 Cl py 123 -0.582368 5 C px
Vector 50 Occ=0.000000D+00 E= 1.252631D-02
MO Center= 6.7D-01, 2.3D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.640714 5 C s 227 -3.806587 8 Cl s
123 2.730903 5 C px 41 1.443816 2 N s
228 1.423311 8 Cl px 125 -0.918573 5 C pz
68 -0.757687 3 O s 95 -0.498121 4 O s
158 -0.482641 6 Cl px 14 -0.479113 1 O s
Vector 51 Occ=0.000000D+00 E= 3.655306D-02
MO Center= 1.6D-02, 3.5D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.863793 6 Cl s 192 -1.848196 7 Cl s
124 1.403792 5 C py 194 1.226073 7 Cl py
125 0.957093 5 C pz 160 0.904090 6 Cl pz
159 0.718554 6 Cl py 158 0.623494 6 Cl px
195 0.393518 7 Cl pz 190 -0.364438 7 Cl py
Vector 52 Occ=0.000000D+00 E= 3.669324D-02
MO Center= 6.3D-01, 1.7D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.059690 2 N s 14 -1.803498 1 O s
122 1.405165 5 C s 125 -1.277279 5 C pz
192 -1.146321 7 Cl s 157 -1.119703 6 Cl s
68 -1.050030 3 O s 124 0.947478 5 C py
228 -0.900320 8 Cl px 195 0.667811 7 Cl pz
Vector 53 Occ=0.000000D+00 E= 4.205579D-02
MO Center= 1.2D-01, 3.2D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.698012 5 C s 14 2.437938 1 O s
123 -2.442341 5 C px 227 2.154268 8 Cl s
157 -2.109143 6 Cl s 192 -2.109841 7 Cl s
41 -1.787484 2 N s 44 -1.517133 2 N pz
194 1.215243 7 Cl py 160 -1.188799 6 Cl pz
Vector 54 Occ=0.000000D+00 E= 6.908888D-02
MO Center= -1.5D-01, 1.1D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.243436 5 C s 157 -3.543879 6 Cl s
192 -3.544914 7 Cl s 125 -2.384659 5 C pz
123 -2.207855 5 C px 124 2.054742 5 C py
14 1.418235 1 O s 159 -1.424512 6 Cl py
68 -1.336373 3 O s 44 -1.313171 2 N pz
Vector 55 Occ=0.000000D+00 E= 7.344191D-02
MO Center= 3.9D-01, 3.1D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.334737 5 C py 157 3.063433 6 Cl s
192 -3.063235 7 Cl s 125 2.239723 5 C pz
229 -0.950173 8 Cl py 158 0.867914 6 Cl px
193 -0.817625 7 Cl px 123 0.684577 5 C px
230 -0.638260 8 Cl pz 195 0.546064 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.838953D-02
MO Center= 4.5D-01, -3.1D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.628975 5 C s 41 2.564551 2 N s
68 -2.083884 3 O s 42 -1.969827 2 N px
14 -1.779933 1 O s 227 -1.701656 8 Cl s
95 1.401733 4 O s 157 -1.295389 6 Cl s
192 -1.293331 7 Cl s 230 -1.169257 8 Cl pz
Vector 57 Occ=0.000000D+00 E= 8.426513D-02
MO Center= -6.5D-02, 1.0D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -2.641799 5 C px 68 2.476713 3 O s
42 2.165578 2 N px 14 -2.062172 1 O s
95 -1.399415 4 O s 227 1.364678 8 Cl s
122 1.216015 5 C s 157 -1.080271 6 Cl s
192 -1.079477 7 Cl s 43 -1.065489 2 N py
Vector 58 Occ=0.000000D+00 E= 8.914283D-02
MO Center= 2.8D-01, 6.0D-01, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.301164 2 N s 227 -6.267398 8 Cl s
123 5.127136 5 C px 125 -3.341945 5 C pz
122 2.685688 5 C s 95 -1.787895 4 O s
44 -1.439614 2 N pz 124 1.196254 5 C py
228 1.113300 8 Cl px 42 0.859888 2 N px
Vector 59 Occ=0.000000D+00 E= 8.953851D-02
MO Center= 4.1D-01, 4.5D-01, -8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.597710 6 Cl s 192 -1.598043 7 Cl s
124 0.920738 5 C py 229 0.668857 8 Cl py
125 0.631900 5 C pz 154 0.535624 6 Cl px
190 0.526648 7 Cl py 158 -0.504575 6 Cl px
193 0.478955 7 Cl px 120 0.472888 5 C py
Vector 60 Occ=0.000000D+00 E= 1.098482D-01
MO Center= 3.7D-01, 6.0D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.779093 5 C s 157 -12.704263 6 Cl s
192 -12.708669 7 Cl s 123 -6.772876 5 C px
194 4.017604 7 Cl py 160 -3.322351 6 Cl pz
41 -2.977968 2 N s 124 2.870432 5 C py
125 -2.202632 5 C pz 159 -2.078439 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.170298D-01
MO Center= 3.1D-01, 5.3D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 1.828663 7 Cl px 158 -1.547954 6 Cl px
229 -1.311729 8 Cl py 159 1.155761 6 Cl py
157 -1.052389 6 Cl s 192 1.045374 7 Cl s
124 -1.024930 5 C py 230 -0.880975 8 Cl pz
125 -0.689847 5 C pz 195 0.645373 7 Cl pz
Vector 62 Occ=0.000000D+00 E= 1.177782D-01
MO Center= 1.2D-01, 1.8D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.195322 5 C s 227 -13.171832 8 Cl s
157 -8.136128 6 Cl s 192 -7.938971 7 Cl s
125 -5.201170 5 C pz 123 4.256610 5 C px
95 -3.974255 4 O s 228 3.906226 8 Cl px
41 3.688926 2 N s 158 -2.523082 6 Cl px
Vector 63 Occ=0.000000D+00 E= 1.180514D-01
MO Center= 1.9D-01, 3.9D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.411202 5 C py 192 -6.766463 7 Cl s
157 6.545142 6 Cl s 125 4.878527 5 C pz
160 1.770209 6 Cl pz 229 -1.762081 8 Cl py
195 -1.717356 7 Cl pz 123 1.576982 5 C px
194 1.377434 7 Cl py 159 -1.314244 6 Cl py
Vector 64 Occ=0.000000D+00 E= 1.268251D-01
MO Center= -3.4D-01, -6.2D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.530316 5 C s 227 -6.319605 8 Cl s
68 -6.020803 3 O s 157 -5.351527 6 Cl s
192 -5.373403 7 Cl s 41 4.487002 2 N s
14 3.804223 1 O s 44 -3.622276 2 N pz
95 -3.183413 4 O s 43 2.933534 2 N py
Vector 65 Occ=0.000000D+00 E= 1.384068D-01
MO Center= -3.4D-01, -2.8D-01, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.280861 6 Cl s 192 -7.295175 7 Cl s
124 5.665637 5 C py 125 3.808432 5 C pz
194 2.027638 7 Cl py 43 -1.815589 2 N py
158 1.734113 6 Cl px 160 1.445360 6 Cl pz
44 -1.218326 2 N pz 193 -1.173879 7 Cl px
Vector 66 Occ=0.000000D+00 E= 1.438112D-01
MO Center= 3.4D-01, 1.5D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.427133 5 C s 157 -8.474369 6 Cl s
192 -8.462865 7 Cl s 41 -4.505705 2 N s
227 -4.281214 8 Cl s 42 -3.902674 2 N px
68 -2.880488 3 O s 14 2.703270 1 O s
194 2.693554 7 Cl py 160 -2.166081 6 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.611340D-01
MO Center= -9.2D-01, -1.6D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 14.201348 5 C px 227 -11.697741 8 Cl s
122 -9.493164 5 C s 157 8.903711 6 Cl s
192 8.893249 7 Cl s 125 -4.761997 5 C pz
41 4.314687 2 N s 95 3.627412 4 O s
160 3.268119 6 Cl pz 194 -2.966892 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.683954D-01
MO Center= -2.8D-01, -1.8D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -5.242518 7 Cl s 157 5.119334 6 Cl s
194 2.200606 7 Cl py 160 1.799083 6 Cl pz
124 1.290469 5 C py 158 1.051697 6 Cl px
43 0.955392 2 N py 125 0.795676 5 C pz
159 0.792269 6 Cl py 141 -0.730620 6 Cl s
Vector 69 Occ=0.000000D+00 E= 1.693958D-01
MO Center= 2.4D-01, 5.4D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.375244 6 Cl s 192 6.295605 7 Cl s
125 6.018108 5 C pz 122 -5.801552 5 C s
41 -5.599418 2 N s 124 -4.793827 5 C py
123 3.738393 5 C px 227 -3.484260 8 Cl s
95 2.182256 4 O s 230 -2.004474 8 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.909992D-01
MO Center= -2.8D-01, -1.7D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 43.880786 5 C s 227 -14.243254 8 Cl s
157 -13.246434 6 Cl s 192 -13.238506 7 Cl s
41 -8.808122 2 N s 228 4.035031 8 Cl px
125 -3.421186 5 C pz 194 2.733871 7 Cl py
124 2.562331 5 C py 159 -2.064682 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.210048D-01
MO Center= -5.2D-01, -4.0D-01, 7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.246304 5 C s 123 -19.068860 5 C px
157 -18.244440 6 Cl s 192 -18.259378 7 Cl s
227 11.345035 8 Cl s 41 -10.130502 2 N s
194 4.688085 7 Cl py 160 -3.988847 6 Cl pz
68 3.661859 3 O s 44 3.271723 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.414853D-01
MO Center= -7.2D-01, -7.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.599736 6 Cl s 192 -5.532060 7 Cl s
124 2.712825 5 C py 125 1.817619 5 C pz
194 1.717052 7 Cl py 160 1.621541 6 Cl pz
16 -1.492499 1 O py 17 -1.001927 1 O pz
43 0.992156 2 N py 70 0.841925 3 O py
Vector 73 Occ=0.000000D+00 E= 2.526594D-01
MO Center= -3.6D-01, -8.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 35.834606 5 C s 157 -16.414162 6 Cl s
192 -16.466948 7 Cl s 123 -9.817818 5 C px
41 -7.703023 2 N s 194 4.245832 7 Cl py
160 -3.524420 6 Cl pz 42 2.217137 2 N px
15 -2.132984 1 O px 159 -2.027217 6 Cl py
Vector 74 Occ=0.000000D+00 E= 2.547094D-01
MO Center= -6.9D-01, -4.2D-01, 8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 8.506846 6 Cl s 192 -8.346134 7 Cl s
124 7.592955 5 C py 125 5.170396 5 C pz
43 -2.514330 2 N py 70 1.904348 3 O py
194 1.836786 7 Cl py 44 -1.750797 2 N pz
123 1.694380 5 C px 160 1.656682 6 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.563416D-01
MO Center= -2.8D-01, -6.2D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.840127 8 Cl s 41 8.028336 2 N s
123 -7.243830 5 C px 42 6.388189 2 N px
122 -5.858358 5 C s 14 -4.754471 1 O s
124 3.432844 5 C py 192 -2.968783 7 Cl s
43 -2.824984 2 N py 157 -2.727189 6 Cl s
Vector 76 Occ=0.000000D+00 E= 2.719187D-01
MO Center= 3.7D-01, -4.6D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -20.686450 8 Cl s 122 20.280372 5 C s
123 14.533347 5 C px 228 4.614670 8 Cl px
44 3.687943 2 N pz 42 -2.834328 2 N px
71 -2.704823 3 O pz 96 -2.077986 4 O px
41 -2.058222 2 N s 230 -2.010116 8 Cl pz
Vector 77 Occ=0.000000D+00 E= 2.944098D-01
MO Center= -8.7D-01, -9.1D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.332734 2 N s 95 -4.171668 4 O s
227 3.705850 8 Cl s 14 -3.208524 1 O s
123 -2.367102 5 C px 42 2.089817 2 N px
37 -1.237787 2 N s 68 -1.243785 3 O s
125 1.241647 5 C pz 17 1.218991 1 O pz
Vector 78 Occ=0.000000D+00 E= 2.954664D-01
MO Center= -1.4D-02, -6.9D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.309911 5 C py 157 7.126289 6 Cl s
192 -7.084056 7 Cl s 125 4.918735 5 C pz
43 3.194272 2 N py 97 -2.873298 4 O py
44 2.136546 2 N pz 98 -1.929104 4 O pz
16 -1.618275 1 O py 70 -1.552865 3 O py
Vector 79 Occ=0.000000D+00 E= 3.040958D-01
MO Center= -2.7D-02, -4.1D-01, 6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 40.777385 5 C s 41 -20.769998 2 N s
157 -16.556277 6 Cl s 192 -16.566475 7 Cl s
123 -9.841127 5 C px 68 5.562698 3 O s
44 4.587757 2 N pz 96 -4.185666 4 O px
194 4.188936 7 Cl py 95 4.113856 4 O s
Vector 80 Occ=0.000000D+00 E= 3.165323D-01
MO Center= -1.2D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 29.460165 5 C s 157 -12.408236 6 Cl s
192 -12.434279 7 Cl s 68 -5.937714 3 O s
123 -5.730004 5 C px 95 -4.076692 4 O s
42 -3.816740 2 N px 41 3.627163 2 N s
194 3.354233 7 Cl py 160 -2.908778 6 Cl pz
Vector 81 Occ=0.000000D+00 E= 3.273779D-01
MO Center= 3.2D-01, 4.8D-01, -8.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.583396 5 C py 125 2.410953 5 C pz
157 1.180218 6 Cl s 192 -1.182523 7 Cl s
194 -1.033567 7 Cl py 43 -1.016620 2 N py
229 -1.000158 8 Cl py 190 0.946785 7 Cl py
159 -0.875047 6 Cl py 97 -0.839702 4 O py
Vector 82 Occ=0.000000D+00 E= 3.318386D-01
MO Center= -2.4D-01, -3.4D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.373653 4 O s 227 -5.690528 8 Cl s
44 5.579665 2 N pz 14 -4.040992 1 O s
43 -3.401822 2 N py 98 -3.021336 4 O pz
125 -2.849279 5 C pz 68 2.541957 3 O s
228 2.210406 8 Cl px 97 1.901665 4 O py
Vector 83 Occ=0.000000D+00 E= 3.421278D-01
MO Center= -1.1D-01, 1.6D-02, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.771714 5 C s 123 -13.609086 5 C px
157 -11.639432 6 Cl s 192 -11.643969 7 Cl s
68 -8.543897 3 O s 227 7.015336 8 Cl s
42 -5.686527 2 N px 125 4.365102 5 C pz
41 -4.071361 2 N s 160 -3.340001 6 Cl pz
Vector 84 Occ=0.000000D+00 E= 3.657384D-01
MO Center= -4.3D-01, -5.2D-01, 9.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.258186 5 C s 157 -10.362013 6 Cl s
192 -10.365430 7 Cl s 95 -9.174023 4 O s
14 6.551120 1 O s 123 -6.068726 5 C px
44 -4.023788 2 N pz 42 3.900538 2 N px
68 3.301985 3 O s 41 -3.185182 2 N s
Vector 85 Occ=0.000000D+00 E= 3.723429D-01
MO Center= -3.9D-01, 4.1D-01, -5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.949768 6 Cl py 157 0.945492 6 Cl s
192 -0.913074 7 Cl s 195 -0.880365 7 Cl pz
190 0.827263 7 Cl py 191 0.796891 7 Cl pz
159 -0.743123 6 Cl py 154 0.543510 6 Cl px
97 0.529669 4 O py 16 -0.411007 1 O py
Vector 86 Occ=0.000000D+00 E= 3.980824D-01
MO Center= -5.2D-01, 1.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.342836 4 O s 122 7.318546 5 C s
41 -6.053546 2 N s 42 -5.905425 2 N px
68 -4.646630 3 O s 14 3.910422 1 O s
227 -3.437627 8 Cl s 96 -2.154969 4 O px
123 1.935177 5 C px 125 1.939863 5 C pz
Vector 87 Occ=0.000000D+00 E= 4.000220D-01
MO Center= 3.1D-01, -5.5D-03, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.835138 5 C px 227 -7.626910 8 Cl s
68 -5.332037 3 O s 95 5.328825 4 O s
42 -4.745112 2 N px 14 4.141748 1 O s
157 3.753474 6 Cl s 192 3.759917 7 Cl s
122 -3.560413 5 C s 125 -3.028959 5 C pz
Vector 88 Occ=0.000000D+00 E= 4.075950D-01
MO Center= 8.9D-02, 5.2D-01, -8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.070740 5 C py 190 1.504193 7 Cl py
121 1.387586 5 C pz 154 1.269388 6 Cl px
156 1.130160 6 Cl pz 43 1.110869 2 N py
141 0.987634 6 Cl s 176 -0.989328 7 Cl s
189 -0.878573 7 Cl px 44 0.751654 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.188472D-01
MO Center= 9.9D-02, 4.4D-01, -6.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.223749 5 C py 43 -1.079562 2 N py
189 -0.999882 7 Cl px 125 0.824940 5 C pz
154 0.793700 6 Cl px 225 -0.760222 8 Cl py
44 -0.717141 2 N pz 156 -0.712478 6 Cl pz
193 0.693983 7 Cl px 158 -0.625537 6 Cl px
Vector 90 Occ=0.000000D+00 E= 4.206357D-01
MO Center= 1.3D+00, 1.8D-01, -6.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.328050 8 Cl s 123 -6.947178 5 C px
122 -3.483114 5 C s 41 -3.223577 2 N s
14 -2.367861 1 O s 125 2.272457 5 C pz
98 2.243677 4 O pz 95 1.635503 4 O s
96 -1.562832 4 O px 228 -1.487858 8 Cl px
Vector 91 Occ=0.000000D+00 E= 4.223991D-01
MO Center= 9.5D-01, 4.2D-01, -9.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.348931 8 Cl py 229 -1.286650 8 Cl py
193 1.041607 7 Cl px 226 0.900076 8 Cl pz
230 -0.858083 8 Cl pz 189 -0.839939 7 Cl px
158 -0.804233 6 Cl px 154 0.701778 6 Cl px
159 0.639260 6 Cl py 160 0.528967 6 Cl pz
Vector 92 Occ=0.000000D+00 E= 4.224841D-01
MO Center= 4.3D-02, 3.4D-01, -5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.104478 4 O s 44 4.362712 2 N pz
14 -3.744516 1 O s 41 -3.573572 2 N s
43 -2.574546 2 N py 96 -1.926788 4 O px
42 -1.743911 2 N px 68 1.746765 3 O s
121 -1.491435 5 C pz 119 1.446986 5 C px
Vector 93 Occ=0.000000D+00 E= 4.289806D-01
MO Center= 1.5D-02, -1.6D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 12.666331 8 Cl s 123 -10.374470 5 C px
14 -10.319368 1 O s 42 7.106108 2 N px
68 6.253424 3 O s 122 -3.659673 5 C s
157 -3.506205 6 Cl s 192 -3.513204 7 Cl s
43 -2.970856 2 N py 41 2.582401 2 N s
Vector 94 Occ=0.000000D+00 E= 4.338750D-01
MO Center= -1.0D-01, 5.8D-01, -8.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.276891 5 C py 156 -1.250742 6 Cl pz
190 -1.025844 7 Cl py 191 1.009150 7 Cl pz
195 -1.000309 7 Cl pz 159 -0.864062 6 Cl py
125 0.855278 5 C pz 120 -0.766573 5 C py
160 0.680491 6 Cl pz 155 0.667859 6 Cl py
Vector 95 Occ=0.000000D+00 E= 4.442679D-01
MO Center= 7.6D-01, 1.8D-01, -5.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 32.369607 5 C s 157 -13.372972 6 Cl s
192 -13.372132 7 Cl s 95 -9.296083 4 O s
123 -8.740978 5 C px 14 4.272954 1 O s
44 -3.621042 2 N pz 41 -3.115291 2 N s
118 2.947837 5 C s 194 2.861291 7 Cl py
Vector 96 Occ=0.000000D+00 E= 4.543295D-01
MO Center= 5.3D-01, 3.3D-01, -6.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.193427 2 N py 70 -0.834627 3 O py
44 0.806817 2 N pz 97 -0.673681 4 O py
71 -0.565080 3 O pz 98 -0.455781 4 O pz
238 0.456290 8 Cl d 0 192 0.421383 7 Cl s
157 -0.404620 6 Cl s 156 -0.377369 6 Cl pz
Vector 97 Occ=0.000000D+00 E= 4.644366D-01
MO Center= -7.1D-02, 2.7D-01, -3.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.448991 5 C s 157 -10.057314 6 Cl s
192 -10.065694 7 Cl s 68 -4.416767 3 O s
123 -4.387837 5 C px 98 3.763145 4 O pz
96 -2.485447 4 O px 124 2.404764 5 C py
125 -2.238300 5 C pz 194 2.033744 7 Cl py
Vector 98 Occ=0.000000D+00 E= 4.723941D-01
MO Center= -1.0D-01, -5.6D-02, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.680835 5 C s 157 -13.838842 6 Cl s
192 -13.839949 7 Cl s 123 -10.147248 5 C px
68 -7.120286 3 O s 14 6.996410 1 O s
41 -5.684496 2 N s 95 -5.337686 4 O s
227 4.663811 8 Cl s 44 -3.797718 2 N pz
Vector 99 Occ=0.000000D+00 E= 4.745349D-01
MO Center= 6.4D-02, 5.2D-01, -7.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.648644 8 Cl py 156 0.592973 6 Cl pz
191 -0.492991 7 Cl pz 226 0.444359 8 Cl pz
189 0.421138 7 Cl px 195 0.411893 7 Cl pz
203 0.402042 7 Cl d 0 154 -0.392197 6 Cl px
190 0.366503 7 Cl py 229 -0.359361 8 Cl py
Vector 100 Occ=0.000000D+00 E= 4.770500D-01
MO Center= 3.0D-01, -2.4D-01, 2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.878849 5 C s 68 -10.610094 3 O s
14 9.962417 1 O s 42 -6.094962 2 N px
44 -4.757284 2 N pz 227 -4.700655 8 Cl s
43 4.437934 2 N py 157 -3.547375 6 Cl s
192 -3.551420 7 Cl s 95 -2.898075 4 O s
Vector 101 Occ=0.000000D+00 E= 5.259255D-01
MO Center= -2.1D-01, 3.8D-01, -5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.005505 5 C s 157 -9.535938 6 Cl s
192 -9.517063 7 Cl s 41 -8.905858 2 N s
123 -7.395584 5 C px 98 2.717531 4 O pz
95 -2.352359 4 O s 194 2.300339 7 Cl py
227 2.297993 8 Cl s 160 -2.059774 6 Cl pz
Vector 102 Occ=0.000000D+00 E= 5.327977D-01
MO Center= -2.6D-01, 1.3D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.378436 5 C s 123 -9.206253 5 C px
157 -8.043118 6 Cl s 192 -8.025419 7 Cl s
95 -6.334853 4 O s 227 5.516661 8 Cl s
41 -4.818387 2 N s 14 4.757796 1 O s
68 -3.671187 3 O s 194 1.886913 7 Cl py
Vector 103 Occ=0.000000D+00 E= 5.352550D-01
MO Center= 5.9D-02, 4.2D-01, -6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.368653 7 Cl s 157 6.307588 6 Cl s
124 4.636988 5 C py 125 3.118248 5 C pz
120 1.696817 5 C py 160 1.404298 6 Cl pz
155 1.377534 6 Cl py 194 1.379801 7 Cl py
191 1.300188 7 Cl pz 121 1.144152 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.973760D-01
MO Center= 4.3D-01, -1.5D-01, 8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.897123 5 C s 41 -13.872279 2 N s
157 -6.341810 6 Cl s 192 -6.343785 7 Cl s
96 -4.279842 4 O px 98 4.151659 4 O pz
68 3.957100 3 O s 95 3.766273 4 O s
227 -3.012535 8 Cl s 44 2.864355 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.301780D-01
MO Center= 3.8D-01, 5.0D-01, -8.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.184850 7 Cl px 225 -1.064397 8 Cl py
154 -0.992732 6 Cl px 193 -0.806616 7 Cl px
229 0.750919 8 Cl py 155 0.719927 6 Cl py
226 -0.715019 8 Cl pz 158 0.631433 6 Cl px
159 -0.562701 6 Cl py 230 0.504756 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.459569D-01
MO Center= -6.0D-02, 4.5D-01, -6.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.189781 6 Cl s 192 -4.179908 7 Cl s
124 1.446095 5 C py 190 1.110506 7 Cl py
120 1.091193 5 C py 194 1.034019 7 Cl py
125 0.970155 5 C pz 160 0.883146 6 Cl pz
156 0.844545 6 Cl pz 154 0.742284 6 Cl px
Vector 107 Occ=0.000000D+00 E= 6.590024D-01
MO Center= 6.8D-01, 4.2D-01, -8.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.813017 5 C s 157 -13.341128 6 Cl s
192 -13.344560 7 Cl s 123 -10.982889 5 C px
227 8.377996 8 Cl s 41 -7.259172 2 N s
194 3.159747 7 Cl py 98 3.015486 4 O pz
160 -2.602067 6 Cl pz 96 -2.388698 4 O px
Vector 108 Occ=0.000000D+00 E= 6.851913D-01
MO Center= 9.7D-02, 3.7D-01, -5.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.163630 8 Cl s 123 -4.194408 5 C px
68 -1.756386 3 O s 14 1.707391 1 O s
125 1.673496 5 C pz 41 -1.573261 2 N s
37 1.275500 2 N s 122 -1.268386 5 C s
118 -1.178870 5 C s 228 -0.917369 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.268972D-01
MO Center= 3.1D-01, -6.3D-02, 3.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.454081 8 Cl s 123 -5.114321 5 C px
122 -4.338000 5 C s 95 2.987972 4 O s
118 -2.888789 5 C s 14 -2.615503 1 O s
40 1.974472 2 N pz 68 1.889003 3 O s
157 -1.673623 6 Cl s 192 -1.674765 7 Cl s
Vector 110 Occ=0.000000D+00 E= 7.354138D-01
MO Center= -6.5D-01, -6.8D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.863720 6 Cl s 192 -3.872231 7 Cl s
124 3.304716 5 C py 125 2.219288 5 C pz
39 1.703471 2 N py 40 1.144448 2 N pz
43 -1.081062 2 N py 120 0.842414 5 C py
158 0.775463 6 Cl px 44 -0.724122 2 N pz
Vector 111 Occ=0.000000D+00 E= 8.099013D-01
MO Center= 1.7D-01, 8.8D-02, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.529640 5 C py 121 1.695582 5 C pz
141 1.182416 6 Cl s 176 -1.183326 7 Cl s
124 -0.983157 5 C py 157 -0.787888 6 Cl s
192 0.785165 7 Cl s 225 -0.668553 8 Cl py
125 -0.657408 5 C pz 191 -0.654539 7 Cl pz
Vector 112 Occ=0.000000D+00 E= 8.381968D-01
MO Center= -4.3D-01, -1.3D-01, 3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.685003 2 N s 68 -4.146958 3 O s
38 -2.911416 2 N px 121 2.603748 5 C pz
227 -2.492897 8 Cl s 123 2.021121 5 C px
125 -1.977231 5 C pz 14 -1.849138 1 O s
120 -1.825537 5 C py 40 1.669028 2 N pz
Vector 113 Occ=0.000000D+00 E= 8.798125D-01
MO Center= -6.3D-01, -6.7D-01, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.923301 6 Cl s 192 -3.813889 7 Cl s
124 2.215875 5 C py 125 1.486950 5 C pz
194 0.891645 7 Cl py 120 0.879245 5 C py
160 0.755654 6 Cl pz 158 0.590607 6 Cl px
190 0.590961 7 Cl py 121 0.586767 5 C pz
Vector 114 Occ=0.000000D+00 E= 8.813991D-01
MO Center= -5.7D-01, -5.0D-01, 9.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.362853 5 C s 41 -10.232494 2 N s
192 -7.158194 7 Cl s 157 -7.099684 6 Cl s
123 -4.521203 5 C px 37 4.244649 2 N s
44 3.018655 2 N pz 118 -2.326819 5 C s
42 -2.073690 2 N px 68 2.043329 3 O s
Vector 115 Occ=0.000000D+00 E= 8.922627D-01
MO Center= -4.9D-01, -3.1D-01, 6.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.478702 5 C s 95 -6.819116 4 O s
157 -6.595088 6 Cl s 192 -6.591390 7 Cl s
123 -4.803138 5 C px 68 4.683018 3 O s
38 3.880645 2 N px 121 3.225191 5 C pz
64 2.529735 3 O s 42 2.410597 2 N px
Vector 116 Occ=0.000000D+00 E= 9.164717D-01
MO Center= 1.9D-01, -4.7D-01, 6.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -5.526047 5 C s 37 5.089480 2 N s
95 4.995411 4 O s 122 -3.630915 5 C s
10 -3.361250 1 O s 14 -3.357442 1 O s
98 -3.174352 4 O pz 119 -2.999843 5 C px
40 2.923120 2 N pz 39 -2.268533 2 N py
Vector 117 Occ=0.000000D+00 E= 9.704758D-01
MO Center= -9.3D-02, -5.6D-01, 8.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.139151 5 C s 95 -6.050182 4 O s
227 -4.042747 8 Cl s 157 -2.877437 6 Cl s
192 -2.874843 7 Cl s 14 2.163252 1 O s
38 1.791158 2 N px 44 -1.678744 2 N pz
118 1.449857 5 C s 64 1.407544 3 O s
Vector 118 Occ=0.000000D+00 E= 9.776003D-01
MO Center= 5.0D-04, -6.4D-01, 9.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.543149 5 C s 157 -4.398021 6 Cl s
192 -4.402900 7 Cl s 41 -2.798783 2 N s
123 -2.692231 5 C px 38 -1.979206 2 N px
95 1.973336 4 O s 96 -1.916522 4 O px
118 -1.695635 5 C s 37 1.383613 2 N s
Vector 119 Occ=0.000000D+00 E= 1.011587D+00
MO Center= -6.7D-01, -5.1D-01, 9.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.985593 3 O py 70 -0.832718 3 O py
12 -0.803662 1 O py 67 0.663002 3 O pz
97 -0.563650 4 O py 71 -0.559650 3 O pz
13 -0.542034 1 O pz 16 0.516472 1 O py
131 0.452805 5 C d -2 140 0.429201 6 Cl s
Vector 120 Occ=0.000000D+00 E= 1.015500D+00
MO Center= -2.7D-01, -6.3D-01, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.186163 5 C py 157 2.684247 6 Cl s
192 -2.689431 7 Cl s 125 2.136757 5 C pz
97 -1.393292 4 O py 98 -0.944472 4 O pz
120 0.719047 5 C py 123 0.651661 5 C px
93 0.640082 4 O py 66 -0.580635 3 O py
Vector 121 Occ=0.000000D+00 E= 1.019366D+00
MO Center= 1.6D-01, -1.2D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.152613 4 O s 37 3.024390 2 N s
122 -2.837888 5 C s 41 -2.585248 2 N s
14 -2.216898 1 O s 157 1.949300 6 Cl s
192 1.946768 7 Cl s 94 -1.681412 4 O pz
98 1.636469 4 O pz 10 -1.605145 1 O s
Vector 122 Occ=0.000000D+00 E= 1.055376D+00
MO Center= -9.5D-02, -5.9D-01, 9.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.079168 1 O py 157 1.024818 6 Cl s
192 -1.023788 7 Cl s 16 -0.908270 1 O py
43 0.871374 2 N py 13 0.729742 1 O pz
17 -0.607360 1 O pz 44 0.588634 2 N pz
140 0.558807 6 Cl s 175 -0.557776 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.068964D+00
MO Center= -8.5D-01, -3.6D-01, 7.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.572184 5 C s 37 7.771362 2 N s
68 -7.302111 3 O s 118 5.738934 5 C s
98 4.251457 4 O pz 64 -4.217078 3 O s
157 -4.002123 6 Cl s 192 -4.004483 7 Cl s
38 -3.826916 2 N px 95 -3.604687 4 O s
Vector 124 Occ=0.000000D+00 E= 1.083403D+00
MO Center= -7.4D-01, -9.7D-01, 1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.293410 3 O s 95 5.824230 4 O s
41 -5.101669 2 N s 122 -4.171482 5 C s
38 3.646680 2 N px 44 3.398468 2 N pz
14 -3.223302 1 O s 37 -2.997629 2 N s
64 2.689078 3 O s 43 -2.281815 2 N py
Vector 125 Occ=0.000000D+00 E= 1.091145D+00
MO Center= -8.4D-01, -6.8D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.537566 2 N py 66 1.123098 3 O py
70 -1.046097 3 O py 16 -1.008493 1 O py
44 1.004879 2 N pz 12 0.985000 1 O py
124 -0.814272 5 C py 67 0.747361 3 O pz
71 -0.698659 3 O pz 17 -0.679070 1 O pz
Vector 126 Occ=0.000000D+00 E= 1.099082D+00
MO Center= -4.6D-01, -7.2D-01, 1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.683079 5 C s 14 9.355143 1 O s
192 -6.765802 7 Cl s 157 -6.679417 6 Cl s
68 -5.895591 3 O s 41 -5.749949 2 N s
10 4.747303 1 O s 40 -4.708617 2 N pz
118 -4.591110 5 C s 123 -4.461960 5 C px
Vector 127 Occ=0.000000D+00 E= 1.100907D+00
MO Center= -6.2D-01, 1.8D-01, -9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.587459 6 Cl s 192 -2.353983 7 Cl s
141 -1.960439 6 Cl s 176 1.919598 7 Cl s
140 1.497334 6 Cl s 175 -1.486246 7 Cl s
194 1.156911 7 Cl py 160 1.004444 6 Cl pz
190 -0.767479 7 Cl py 124 0.668531 5 C py
Vector 128 Occ=0.000000D+00 E= 1.133250D+00
MO Center= -4.1D-01, -4.1D-01, 7.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.480752 5 C s 37 4.216735 2 N s
227 -3.932079 8 Cl s 118 3.776787 5 C s
95 -3.693136 4 O s 157 -3.643129 6 Cl s
192 -3.641369 7 Cl s 91 -2.410681 4 O s
121 2.408632 5 C pz 14 -2.155651 1 O s
Vector 129 Occ=0.000000D+00 E= 1.162298D+00
MO Center= -4.4D-01, -2.4D-01, 4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.265758 8 Cl s 95 -7.323642 4 O s
123 -7.317840 5 C px 118 5.831007 5 C s
42 5.219157 2 N px 157 -3.927258 6 Cl s
192 -3.932769 7 Cl s 14 -3.660727 1 O s
37 2.848458 2 N s 68 2.473175 3 O s
Vector 130 Occ=0.000000D+00 E= 1.199787D+00
MO Center= -1.5D-01, 3.3D-02, -1.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.780409 5 C s 123 -4.590351 5 C px
14 3.689382 1 O s 118 3.627564 5 C s
157 -3.061778 6 Cl s 192 -3.051351 7 Cl s
68 -2.898559 3 O s 141 -2.532207 6 Cl s
176 -2.531052 7 Cl s 96 1.843658 4 O px
Vector 131 Occ=0.000000D+00 E= 1.200932D+00
MO Center= 7.6D-02, -6.8D-01, 9.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.794120 5 C py 192 -2.738779 7 Cl s
157 2.723147 6 Cl s 125 1.877252 5 C pz
93 1.798242 4 O py 97 -1.680253 4 O py
43 1.251810 2 N py 94 1.207257 4 O pz
98 -1.127344 4 O pz 44 0.837503 2 N pz
Vector 132 Occ=0.000000D+00 E= 1.235498D+00
MO Center= 9.8D-01, -2.6D-01, 8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.174591 5 C s 41 -6.710806 2 N s
157 -5.438282 6 Cl s 192 -5.447575 7 Cl s
211 -4.238169 8 Cl s 123 -3.379915 5 C px
14 2.651018 1 O s 118 2.597439 5 C s
42 -2.551714 2 N px 38 2.317543 2 N px
Vector 133 Occ=0.000000D+00 E= 1.252200D+00
MO Center= -1.1D-01, 2.6D-01, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.352201 6 Cl s 176 -4.352498 7 Cl s
120 4.313533 5 C py 121 2.895288 5 C pz
157 -2.623826 6 Cl s 192 2.604368 7 Cl s
124 -2.101286 5 C py 190 1.587899 7 Cl py
125 -1.407840 5 C pz 140 -1.272048 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.268068D+00
MO Center= 3.7D-01, -1.1D-01, 5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.704823 5 C s 211 4.061552 8 Cl s
119 -3.848982 5 C px 227 -3.487033 8 Cl s
95 -3.149886 4 O s 38 2.512288 2 N px
92 2.473946 4 O px 157 -2.367896 6 Cl s
192 -2.365819 7 Cl s 118 -1.702034 5 C s
Vector 135 Occ=0.000000D+00 E= 1.302131D+00
MO Center= 4.8D-02, -3.7D-02, 4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.215629 5 C s 14 5.928493 1 O s
68 -4.776225 3 O s 157 -4.664666 6 Cl s
192 -4.670425 7 Cl s 41 -3.935197 2 N s
141 -3.559561 6 Cl s 176 -3.562380 7 Cl s
123 -2.856798 5 C px 119 -2.721013 5 C px
Vector 136 Occ=0.000000D+00 E= 1.423391D+00
MO Center= -2.5D-01, -8.4D-01, 1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.127604 5 C s 37 -4.912954 2 N s
157 -4.010039 6 Cl s 192 -4.012634 7 Cl s
118 3.571416 5 C s 41 -3.078057 2 N s
98 2.594215 4 O pz 121 2.555633 5 C pz
14 2.336844 1 O s 40 2.088700 2 N pz
Vector 137 Occ=0.000000D+00 E= 1.461671D+00
MO Center= -5.9D-01, -4.4D-01, 8.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.725506 5 C s 41 -3.671188 2 N s
157 -2.562655 6 Cl s 192 -2.566921 7 Cl s
68 2.036862 3 O s 10 1.848168 1 O s
119 -1.560585 5 C px 64 -1.521892 3 O s
123 -1.381327 5 C px 37 -1.166674 2 N s
Vector 138 Occ=0.000000D+00 E= 1.471746D+00
MO Center= -1.3D+00, -8.7D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 0.761493 6 Cl s 192 -0.728512 7 Cl s
79 -0.611928 3 O d 0 23 -0.474976 1 O d -2
124 0.356815 5 C py 26 0.339744 1 O d 1
81 -0.315877 3 O d 2 78 -0.303505 3 O d -1
176 0.251944 7 Cl s 141 -0.247047 6 Cl s
Vector 139 Occ=0.000000D+00 E= 1.506272D+00
MO Center= -5.7D-01, -8.7D-01, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.437577 6 Cl s 192 -1.428523 7 Cl s
120 1.347597 5 C py 124 1.154301 5 C py
141 1.009158 6 Cl s 176 -1.006443 7 Cl s
121 0.905903 5 C pz 125 0.773849 5 C pz
97 -0.583914 4 O py 190 0.542987 7 Cl py
Vector 140 Occ=0.000000D+00 E= 1.517207D+00
MO Center= -1.3D+00, -1.0D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.134631 3 O s 41 -4.639926 2 N s
64 -4.505837 3 O s 10 -4.428006 1 O s
37 4.436309 2 N s 14 3.920011 1 O s
95 -3.089021 4 O s 122 2.492329 5 C s
42 2.213640 2 N px 227 -2.129726 8 Cl s
Vector 141 Occ=0.000000D+00 E= 1.611527D+00
MO Center= -1.7D-01, -5.4D-01, 8.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.292038 4 O s 122 -4.762141 5 C s
41 -2.958802 2 N s 91 -2.825095 4 O s
123 2.739561 5 C px 37 2.596032 2 N s
44 2.520287 2 N pz 157 2.521094 6 Cl s
192 2.523305 7 Cl s 64 -2.448272 3 O s
Vector 142 Occ=0.000000D+00 E= 1.658395D+00
MO Center= -8.8D-01, -1.1D+00, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.694784 1 O s 68 -8.270603 3 O s
122 4.085791 5 C s 10 -3.976228 1 O s
42 -3.846037 2 N px 44 -3.475397 2 N pz
64 3.484831 3 O s 43 3.118222 2 N py
227 -3.041796 8 Cl s 95 -2.361363 4 O s
Vector 143 Occ=0.000000D+00 E= 1.719306D+00
MO Center= -6.8D-01, -5.9D-01, 1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.748402 1 O s 40 -3.418652 2 N pz
64 -3.068432 3 O s 39 2.875234 2 N py
38 -2.847630 2 N px 37 -2.330156 2 N s
95 -2.013113 4 O s 118 1.613537 5 C s
13 -1.409941 1 O pz 94 1.127262 4 O pz
Vector 144 Occ=0.000000D+00 E= 1.751293D+00
MO Center= -8.4D-01, -7.4D-01, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.078152 5 C s 41 -2.810313 2 N s
40 -2.391536 2 N pz 157 -2.115424 6 Cl s
192 -2.114355 7 Cl s 10 2.086483 1 O s
64 -1.900590 3 O s 39 1.772347 2 N py
123 -1.583941 5 C px 14 1.200579 1 O s
Vector 145 Occ=0.000000D+00 E= 1.780873D+00
MO Center= -4.6D-01, -8.3D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.449252 5 C s 91 -5.018862 4 O s
118 3.768857 5 C s 38 3.747199 2 N px
95 -3.010193 4 O s 64 2.367851 3 O s
121 2.328495 5 C pz 157 -2.319736 6 Cl s
192 -2.328966 7 Cl s 37 -1.779890 2 N s
Vector 146 Occ=0.000000D+00 E= 1.796867D+00
MO Center= 1.3D-01, -4.1D-01, 5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.118542 4 O py 120 -1.008030 5 C py
124 0.964850 5 C py 157 0.823976 6 Cl s
133 -0.799554 5 C d 0 192 -0.792539 7 Cl s
94 0.740336 4 O pz 121 -0.697406 5 C pz
125 0.658188 5 C pz 106 -0.628995 4 O d 0
Vector 147 Occ=0.000000D+00 E= 1.871766D+00
MO Center= -5.4D-01, -9.1D-01, 1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.578584 5 C s 37 4.910546 2 N s
41 -3.534939 2 N s 10 -2.233143 1 O s
192 -2.216703 7 Cl s 157 -2.201870 6 Cl s
14 1.676860 1 O s 64 -1.494481 3 O s
123 -1.228535 5 C px 42 -1.162991 2 N px
Vector 148 Occ=0.000000D+00 E= 1.875068D+00
MO Center= -5.3D-01, -6.7D-01, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.011315 6 Cl s 39 1.003545 2 N py
124 0.977572 5 C py 192 -0.980566 7 Cl s
40 0.674355 2 N pz 125 0.651964 5 C pz
104 0.537917 4 O d -2 66 -0.531762 3 O py
77 -0.518002 3 O d -2 106 -0.505917 4 O d 0
Vector 149 Occ=0.000000D+00 E= 2.112179D+00
MO Center= -6.6D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.750680 2 N d 0 12 -0.610811 1 O py
50 -0.609173 2 N d -2 124 0.546721 5 C py
39 0.510499 2 N py 25 0.507017 1 O d 0
157 0.483644 6 Cl s 192 -0.474899 7 Cl s
27 0.470243 1 O d 2 79 -0.457360 3 O d 0
Vector 150 Occ=0.000000D+00 E= 2.132182D+00
MO Center= 2.4D-01, -4.1D-01, 5.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.864131 5 C s 95 -2.673414 4 O s
94 2.636254 4 O pz 118 2.607826 5 C s
157 -2.290638 6 Cl s 192 -2.293713 7 Cl s
121 2.032523 5 C pz 38 -1.882038 2 N px
41 1.872618 2 N s 93 -1.663689 4 O py
Vector 151 Occ=0.000000D+00 E= 2.218596D+00
MO Center= 7.1D-01, 4.2D-01, -8.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.175549 8 Cl py 219 1.084337 8 Cl py
186 1.049655 7 Cl px 183 -0.963104 7 Cl px
151 -0.924721 6 Cl px 148 0.849393 6 Cl px
225 0.834320 8 Cl py 223 -0.788968 8 Cl pz
189 -0.780096 7 Cl px 220 0.727733 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.223392D+00
MO Center= -2.3D-01, 3.6D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.268671 6 Cl py 188 1.179458 7 Cl pz
149 -1.124732 6 Cl py 185 -1.065302 7 Cl pz
155 -0.789138 6 Cl py 191 -0.767882 7 Cl pz
157 -0.625117 6 Cl s 192 0.627630 7 Cl s
124 -0.599160 5 C py 222 0.517606 8 Cl py
Vector 153 Occ=0.000000D+00 E= 2.239394D+00
MO Center= 7.1D-01, 3.6D-01, -7.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.886808 5 C s 41 -2.608518 2 N s
227 -1.982198 8 Cl s 37 1.796354 2 N s
91 -1.751447 4 O s 68 1.696074 3 O s
38 1.263261 2 N px 221 -1.152458 8 Cl px
92 1.065906 4 O px 151 -1.035647 6 Cl px
Vector 154 Occ=0.000000D+00 E= 2.248019D+00
MO Center= -5.8D-02, 4.8D-01, -7.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.034003 5 C s 157 -2.085116 6 Cl s
192 -2.085122 7 Cl s 37 1.417929 2 N s
91 -1.297962 4 O s 188 -1.193587 7 Cl pz
185 1.081145 7 Cl pz 125 -0.929541 5 C pz
152 0.914630 6 Cl py 123 -0.896685 5 C px
Vector 155 Occ=0.000000D+00 E= 2.257381D+00
MO Center= 7.0D-01, -1.5D-01, 1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.561245 5 C s 91 -4.807032 4 O s
37 4.350953 2 N s 157 -2.226565 6 Cl s
192 -2.222069 7 Cl s 95 -2.046876 4 O s
92 2.021288 4 O px 118 1.687470 5 C s
41 -1.575239 2 N s 38 1.566718 2 N px
Vector 156 Occ=0.000000D+00 E= 2.258701D+00
MO Center= -2.7D-01, -2.4D-01, 4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.700960 8 Cl py 50 0.655443 2 N d -2
219 -0.641460 8 Cl py 53 -0.614378 2 N d 1
54 0.614393 2 N d 2 77 0.581942 3 O d -2
25 0.549465 1 O d 0 52 0.540868 2 N d 0
66 0.538928 3 O py 186 0.477161 7 Cl px
Vector 157 Occ=0.000000D+00 E= 2.275815D+00
MO Center= 3.6D-01, 1.9D-01, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.607001 6 Cl px 186 -0.548718 7 Cl px
222 -0.550407 8 Cl py 148 -0.532465 6 Cl px
219 0.509463 8 Cl py 183 0.489393 7 Cl px
223 -0.370702 8 Cl pz 54 0.360081 2 N d 2
165 0.359931 6 Cl d 2 52 0.356521 2 N d 0
Vector 158 Occ=0.000000D+00 E= 2.300344D+00
MO Center= -2.0D-01, 4.1D-01, -5.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -2.676286 8 Cl s 91 -2.515029 4 O s
37 2.472166 2 N s 123 2.391138 5 C px
122 1.748542 5 C s 64 -1.430942 3 O s
118 0.986723 5 C s 92 0.914406 4 O px
186 0.817524 7 Cl px 125 -0.772285 5 C pz
Vector 159 Occ=0.000000D+00 E= 2.337643D+00
MO Center= 4.3D-01, 4.7D-01, -8.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.529814 8 Cl d 0 153 0.453200 6 Cl pz
164 -0.444648 6 Cl d 1 120 0.421292 5 C py
187 0.419819 7 Cl py 196 0.399323 7 Cl d -2
150 -0.351852 6 Cl pz 238 -0.345139 8 Cl d 0
235 0.320584 8 Cl d 2 184 -0.314715 7 Cl py
Vector 160 Occ=0.000000D+00 E= 2.339337D+00
MO Center= 3.1D-02, 5.8D-01, -8.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.869965 6 Cl pz 187 0.831653 7 Cl py
150 -0.696872 6 Cl pz 120 0.659472 5 C py
184 -0.656380 7 Cl py 161 0.488824 6 Cl d -2
121 0.441520 5 C pz 141 0.441036 6 Cl s
176 -0.441488 7 Cl s 156 -0.413451 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.353045D+00
MO Center= 1.2D+00, 3.2D-01, -8.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.774906 5 C s 123 -1.568890 5 C px
157 -1.285140 6 Cl s 192 -1.287094 7 Cl s
227 1.098460 8 Cl s 232 -0.711196 8 Cl d -1
237 0.473080 8 Cl d -1 37 0.449615 2 N s
231 -0.411919 8 Cl d -2 64 -0.395665 3 O s
Vector 162 Occ=0.000000D+00 E= 2.357275D+00
MO Center= -2.0D-01, 5.6D-01, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.144121 6 Cl pz 187 1.031750 7 Cl py
192 0.951074 7 Cl s 157 -0.919723 6 Cl s
150 -0.890938 6 Cl pz 184 -0.768730 7 Cl py
124 -0.702771 5 C py 120 0.648938 5 C py
156 -0.570673 6 Cl pz 141 0.523942 6 Cl s
Vector 163 Occ=0.000000D+00 E= 2.357635D+00
MO Center= 2.0D-01, 4.2D-01, -7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.111630 5 C s 157 -1.154473 6 Cl s
192 -1.127168 7 Cl s 95 -0.911146 4 O s
38 -0.896275 2 N px 188 -0.784867 7 Cl pz
37 -0.774089 2 N s 10 0.755580 1 O s
94 0.751336 4 O pz 152 0.719588 6 Cl py
Vector 164 Occ=0.000000D+00 E= 2.386040D+00
MO Center= 6.6D-03, 2.0D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.901124 5 C s 64 2.153721 3 O s
38 1.664556 2 N px 37 -1.386185 2 N s
41 -1.375609 2 N s 91 -1.111762 4 O s
10 1.023290 1 O s 65 1.027543 3 O px
192 -0.964093 7 Cl s 157 -0.958829 6 Cl s
Vector 165 Occ=0.000000D+00 E= 2.401292D+00
MO Center= 4.1D-01, 2.7D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.404352 6 Cl s 192 -1.407158 7 Cl s
124 1.178361 5 C py 125 0.790642 5 C pz
152 -0.748642 6 Cl py 188 -0.721914 7 Cl pz
185 0.556359 7 Cl pz 151 -0.551213 6 Cl px
149 0.543433 6 Cl py 141 -0.535349 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.438862D+00
MO Center= -3.2D-02, 1.8D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.157279 5 C s 157 -7.491269 6 Cl s
192 -7.488868 7 Cl s 41 -6.074070 2 N s
123 -5.963214 5 C px 37 3.816954 2 N s
91 -2.634644 4 O s 227 2.282606 8 Cl s
95 -2.256525 4 O s 64 -2.202560 3 O s
Vector 167 Occ=0.000000D+00 E= 2.453519D+00
MO Center= 3.5D-01, 3.7D-01, -6.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.760744 5 C s 227 -3.675427 8 Cl s
91 2.343226 4 O s 123 2.172211 5 C px
95 1.548901 4 O s 41 1.467904 2 N s
118 -1.436931 5 C s 10 -1.140979 1 O s
125 -1.144297 5 C pz 40 1.083820 2 N pz
Vector 168 Occ=0.000000D+00 E= 2.478961D+00
MO Center= -1.5D-01, 5.5D-01, -7.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.617559 5 C d 0 151 -0.586527 6 Cl px
163 -0.581055 6 Cl d 0 202 0.575060 7 Cl d -1
197 -0.569679 7 Cl d -1 168 0.565519 6 Cl d 0
222 0.542044 8 Cl py 186 0.520418 7 Cl px
124 -0.491900 5 C py 219 -0.428342 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.505105D+00
MO Center= -5.8D-01, -9.8D-02, 3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.790609 3 O s 68 3.655328 3 O s
38 3.167237 2 N px 37 -3.148746 2 N s
65 2.880177 3 O px 14 -2.117947 1 O s
10 -1.989606 1 O s 39 -1.738816 2 N py
40 1.626781 2 N pz 44 1.355034 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.515389D+00
MO Center= 3.3D-01, 5.1D-01, -8.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.521151 6 Cl d 2 231 -0.462605 8 Cl d -2
189 0.444777 7 Cl px 170 -0.428128 6 Cl d 2
196 0.406421 7 Cl d -2 225 -0.398146 8 Cl py
200 -0.372979 7 Cl d 2 236 0.369839 8 Cl d -2
186 -0.362546 7 Cl px 154 -0.340888 6 Cl px
Vector 171 Occ=0.000000D+00 E= 2.518697D+00
MO Center= -3.3D-02, -5.1D-01, 7.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.544624 2 N s 122 6.426843 5 C s
10 -4.566779 1 O s 64 -3.554462 3 O s
41 -2.589120 2 N s 13 2.416226 1 O pz
157 -2.291538 6 Cl s 192 -2.290407 7 Cl s
65 -2.083388 3 O px 14 -2.029912 1 O s
Vector 172 Occ=0.000000D+00 E= 2.548489D+00
MO Center= 7.7D-02, 5.6D-01, -8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.707146 7 Cl s 157 1.698330 6 Cl s
124 0.791932 5 C py 190 0.664435 7 Cl py
125 0.531607 5 C pz 167 0.530914 6 Cl d -1
205 0.529645 7 Cl d 2 155 0.505937 6 Cl py
162 -0.503701 6 Cl d -1 200 -0.460073 7 Cl d 2
Vector 173 Occ=0.000000D+00 E= 2.551806D+00
MO Center= 1.1D+00, 3.2D-01, -8.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.254925 8 Cl s 123 -1.827632 5 C px
41 1.387173 2 N s 37 -1.334060 2 N s
157 -1.309528 6 Cl s 192 -1.303917 7 Cl s
224 -1.067527 8 Cl px 119 -0.942942 5 C px
14 -0.894436 1 O s 38 -0.898585 2 N px
Vector 174 Occ=0.000000D+00 E= 2.566124D+00
MO Center= 5.6D-01, -2.5D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.054724 2 N s 10 -5.216869 1 O s
13 2.497082 1 O pz 38 2.397930 2 N px
91 -1.911604 4 O s 68 1.884129 3 O s
12 -1.810281 1 O py 40 1.630861 2 N pz
14 -1.593926 1 O s 39 -1.583994 2 N py
Vector 175 Occ=0.000000D+00 E= 2.644438D+00
MO Center= -6.9D-01, -5.4D-01, 1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.481583 5 C s 64 -4.599869 3 O s
157 -3.932143 6 Cl s 192 -3.930027 7 Cl s
10 3.012899 1 O s 38 -2.971540 2 N px
41 -2.969232 2 N s 65 -2.673103 3 O px
40 -2.282799 2 N pz 123 -2.284054 5 C px
Vector 176 Occ=0.000000D+00 E= 2.656761D+00
MO Center= 4.5D-01, 2.9D-01, -5.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.859839 5 C py 121 1.912721 5 C pz
141 1.737138 6 Cl s 176 -1.739388 7 Cl s
187 0.795265 7 Cl py 116 -0.774674 5 C py
192 -0.732876 7 Cl s 157 0.723770 6 Cl s
151 0.670902 6 Cl px 112 0.596001 5 C py
Vector 177 Occ=0.000000D+00 E= 2.660620D+00
MO Center= -3.0D-01, 7.0D-02, -9.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.841342 5 C s 37 -2.454780 2 N s
121 1.982380 5 C pz 118 1.640153 5 C s
120 -1.405703 5 C py 157 -1.306395 6 Cl s
192 -1.311172 7 Cl s 91 -1.176989 4 O s
41 -1.077854 2 N s 98 0.907635 4 O pz
Vector 178 Occ=0.000000D+00 E= 2.712125D+00
MO Center= -7.1D-01, -4.2D-01, 8.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.902767 5 C s 227 -1.910034 8 Cl s
37 -1.857115 2 N s 42 -1.699254 2 N px
68 -1.682465 3 O s 10 1.629601 1 O s
119 1.524906 5 C px 53 -1.426331 2 N d 1
11 -1.225654 1 O px 40 -1.116906 2 N pz
Vector 179 Occ=0.000000D+00 E= 2.768074D+00
MO Center= -5.2D-02, 2.3D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.463287 5 C px 122 -2.789435 5 C s
227 2.235761 8 Cl s 211 -2.134186 8 Cl s
118 1.639075 5 C s 221 1.251122 8 Cl px
38 -1.179028 2 N px 14 -1.125616 1 O s
115 -1.112798 5 C px 98 1.083877 4 O pz
Vector 180 Occ=0.000000D+00 E= 2.938362D+00
MO Center= 1.1D-01, 2.1D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.561700 5 C s 91 -3.155296 4 O s
37 2.320392 2 N s 141 -2.112786 6 Cl s
176 -2.112453 7 Cl s 64 -1.725975 3 O s
94 1.615725 4 O pz 68 -1.606740 3 O s
187 1.491332 7 Cl py 95 -1.463550 4 O s
Vector 181 Occ=0.000000D+00 E= 3.241907D+00
MO Center= 4.2D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.652578 5 C s 91 4.436210 4 O s
95 2.969828 4 O s 121 -2.946346 5 C pz
94 -2.211682 4 O pz 118 -2.009287 5 C s
117 -1.907092 5 C pz 41 -1.872196 2 N s
227 1.871623 8 Cl s 120 1.801739 5 C py
Vector 182 Occ=0.000000D+00 E= 3.255220D+00
MO Center= 2.0D-01, 2.6D-01, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.932172 6 Cl s 176 -2.927553 7 Cl s
120 2.613002 5 C py 187 1.992009 7 Cl py
121 1.772554 5 C pz 153 1.544737 6 Cl pz
116 1.465687 5 C py 151 1.279191 6 Cl px
117 0.995436 5 C pz 184 -0.909234 7 Cl py
Vector 183 Occ=0.000000D+00 E= 3.317975D+00
MO Center= 4.3D-01, 1.8D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.923878 5 C px 211 -2.873997 8 Cl s
221 2.056162 8 Cl px 141 1.898093 6 Cl s
176 1.900729 7 Cl s 115 1.595416 5 C px
91 -1.565955 4 O s 187 -1.344962 7 Cl py
95 -1.323361 4 O s 37 1.193278 2 N s
Vector 184 Occ=0.000000D+00 E= 3.401776D+00
MO Center= 2.6D-01, 1.8D-01, -3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.845590 5 C d 0 131 0.776311 5 C d -2
128 0.753052 5 C d 0 126 -0.703308 5 C d -2
132 -0.495849 5 C d -1 127 0.443698 5 C d -1
93 0.386877 4 O py 134 -0.324376 5 C d 1
168 -0.306273 6 Cl d 0 129 0.297130 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.426469D+00
MO Center= 2.3D-01, 2.2D-01, -4.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.220054 5 C s 91 -0.973944 4 O s
129 0.905971 5 C d 1 10 0.823449 1 O s
95 -0.778462 4 O s 119 0.721098 5 C px
134 -0.714989 5 C d 1 40 -0.688348 2 N pz
94 0.663238 4 O pz 123 -0.662137 5 C px
Vector 186 Occ=0.000000D+00 E= 3.467275D+00
MO Center= 2.0D-01, 2.4D-01, -4.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.574382 5 C d 2 126 -0.561010 5 C d -2
116 0.531668 5 C py 128 -0.532089 5 C d 0
129 0.531282 5 C d 1 184 -0.430246 7 Cl py
133 0.420700 5 C d 0 187 0.408009 7 Cl py
135 0.405770 5 C d 2 117 0.357748 5 C pz
Vector 187 Occ=0.000000D+00 E= 3.532018D+00
MO Center= 3.2D-01, 1.6D-01, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.789068 5 C s 119 -1.336722 5 C px
227 -1.150397 8 Cl s 135 -1.086460 5 C d 2
41 -0.972789 2 N s 130 0.971650 5 C d 2
211 0.960523 8 Cl s 38 0.836068 2 N px
132 0.811845 5 C d -1 92 0.759038 4 O px
Vector 188 Occ=0.000000D+00 E= 3.632639D+00
MO Center= 3.0D-01, -5.1D-02, -1.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.667330 4 O s 94 -1.533700 4 O pz
117 -1.421824 5 C pz 37 -1.208295 2 N s
41 -1.050682 2 N s 93 1.052432 4 O py
64 0.970837 3 O s 116 0.954795 5 C py
127 0.895718 5 C d -1 118 -0.850042 5 C s
Vector 189 Occ=0.000000D+00 E= 3.699291D+00
MO Center= -7.3D-01, -8.4D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.372597 2 N py 124 -1.185821 5 C py
157 -1.068456 6 Cl s 192 1.068834 7 Cl s
31 -1.025389 2 N py 36 0.920860 2 N pz
125 -0.796280 5 C pz 32 -0.687914 2 N pz
39 -0.664042 2 N py 40 -0.445272 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.200731D+00
MO Center= -4.5D-01, -7.6D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.495107 4 O s 122 -2.461256 5 C s
34 -1.821640 2 N px 92 -1.783788 4 O px
64 -1.547538 3 O s 96 1.193209 4 O px
227 1.117183 8 Cl s 36 1.085671 2 N pz
38 -1.084841 2 N px 98 -1.023269 4 O pz
Vector 191 Occ=0.000000D+00 E= 4.361821D+00
MO Center= -9.0D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.267271 5 C s 157 -2.240394 6 Cl s
192 -2.240874 7 Cl s 10 1.595908 1 O s
36 -1.521220 2 N pz 68 -1.516675 3 O s
64 -1.469367 3 O s 14 1.459666 1 O s
123 -1.440915 5 C px 65 -1.335916 3 O px
Vector 192 Occ=0.000000D+00 E= 4.621743D+00
MO Center= -7.6D-01, -8.9D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.795715 2 N d 0 52 -0.656552 2 N d 0
49 0.564957 2 N d 2 54 -0.497424 2 N d 2
120 -0.444702 5 C py 8 0.410170 1 O py
141 -0.363871 6 Cl s 176 0.364073 7 Cl s
46 0.340439 2 N d -1 48 -0.312960 2 N d 1
Vector 193 Occ=0.000000D+00 E= 4.637358D+00
MO Center= -8.0D-01, -9.1D-01, 1.6D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.873676 2 N s 10 -1.551267 1 O s
41 -1.515613 2 N s 95 1.461170 4 O s
64 -1.248712 3 O s 227 -1.194457 8 Cl s
123 1.007097 5 C px 51 -0.963872 2 N d -1
42 -0.881844 2 N px 91 -0.826654 4 O s
Vector 194 Occ=0.000000D+00 E= 4.670547D+00
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.874078 2 N d -2 50 -0.695986 2 N d -2
48 -0.517241 2 N d 1 157 -0.455620 6 Cl s
192 0.453679 7 Cl s 53 0.427508 2 N d 1
47 -0.367872 2 N d 0 62 -0.320032 3 O py
120 -0.318639 5 C py 124 -0.315421 5 C py
Vector 195 Occ=0.000000D+00 E= 4.829072D+00
MO Center= -8.6D-01, -9.5D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.471221 5 C s 227 -1.590682 8 Cl s
14 1.301951 1 O s 10 -1.201048 1 O s
68 -1.164182 3 O s 95 -1.164917 4 O s
64 1.049178 3 O s 52 0.885531 2 N d 0
54 -0.867864 2 N d 2 157 -0.829801 6 Cl s
Vector 196 Occ=0.000000D+00 E= 4.951457D+00
MO Center= -5.1D-01, -6.9D-01, 1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.366430 5 C py 157 1.254775 6 Cl s
192 -1.256548 7 Cl s 89 -0.942968 4 O py
125 0.918663 5 C pz 85 0.741366 4 O py
93 0.738069 4 O py 62 0.729761 3 O py
90 -0.635542 4 O pz 58 -0.596494 3 O py
Vector 197 Occ=0.000000D+00 E= 4.952885D+00
MO Center= -8.7D-01, -8.9D-01, 1.6D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.716833 2 N s 91 -1.525961 4 O s
53 1.208679 2 N d 1 95 -1.186210 4 O s
68 1.171119 3 O s 227 1.165490 8 Cl s
42 1.155389 2 N px 92 0.950045 4 O px
123 -0.901065 5 C px 38 0.892364 2 N px
Vector 198 Occ=0.000000D+00 E= 4.982552D+00
MO Center= -8.2D-01, -1.2D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.039157 1 O py 4 -0.848422 1 O py
9 0.696971 1 O pz 12 -0.688934 1 O py
157 -0.615315 6 Cl s 192 0.618202 7 Cl s
62 -0.605723 3 O py 5 -0.569062 1 O pz
58 0.498723 3 O py 13 -0.462126 1 O pz
Vector 199 Occ=0.000000D+00 E= 5.018474D+00
MO Center= -5.6D-01, -6.7D-01, 1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.067904 5 C py 89 -0.966262 4 O py
157 0.967770 6 Cl s 192 -0.969875 7 Cl s
93 0.837383 4 O py 62 -0.804265 3 O py
85 0.740782 4 O py 125 0.717790 5 C pz
43 0.680695 2 N py 97 -0.668388 4 O py
Vector 200 Occ=0.000000D+00 E= 5.133053D+00
MO Center= -4.5D-01, -9.3D-01, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.551389 5 C s 95 -1.090654 4 O s
157 -1.065651 6 Cl s 192 -1.066766 7 Cl s
7 1.053012 1 O px 91 0.993727 4 O s
64 0.916720 3 O s 10 -0.853143 1 O s
54 -0.750516 2 N d 2 123 -0.749779 5 C px
Vector 201 Occ=0.000000D+00 E= 5.208043D+00
MO Center= -1.1D+00, -6.7D-01, 1.3D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.466553 5 C s 41 -1.561710 2 N s
157 -1.528724 6 Cl s 192 -1.529031 7 Cl s
42 -1.513114 2 N px 227 -1.488105 8 Cl s
10 1.205778 1 O s 40 -1.173778 2 N pz
63 -1.030185 3 O pz 92 0.881722 4 O px
Vector 202 Occ=0.000000D+00 E= 5.298089D+00
MO Center= -2.3D-01, -9.0D-01, 1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.525892 5 C s 64 -1.950212 3 O s
38 -1.625820 2 N px 91 1.474769 4 O s
53 -1.081484 2 N d 1 88 -1.057740 4 O px
157 -1.043636 6 Cl s 192 -1.044795 7 Cl s
7 -0.964578 1 O px 50 -0.913687 2 N d -2
Vector 203 Occ=0.000000D+00 E= 5.587306D+00
MO Center= -6.5D-02, -6.3D-01, 9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.300022 4 O pz 95 1.221682 4 O s
41 -1.038001 2 N s 86 -0.863162 4 O pz
88 -0.794123 4 O px 53 -0.783013 2 N d 1
118 -0.766720 5 C s 89 -0.710104 4 O py
40 0.626549 2 N pz 91 0.627826 4 O s
Vector 204 Occ=0.000000D+00 E= 5.973429D+00
MO Center= -8.5D-01, -8.8D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.902806 2 N s 10 -2.338189 1 O s
64 -2.089368 3 O s 122 1.802775 5 C s
61 -1.248135 3 O px 227 -1.185126 8 Cl s
34 -1.037401 2 N px 9 1.018404 1 O pz
41 -0.973773 2 N s 95 -0.925915 4 O s
Vector 205 Occ=0.000000D+00 E= 6.284625D+00
MO Center= -1.0D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.567128 1 O s 64 -3.289853 3 O s
34 -1.718067 2 N px 36 -1.663756 2 N pz
38 -1.610114 2 N px 35 1.467347 2 N py
40 -1.338944 2 N pz 122 -1.345117 5 C s
61 -1.282256 3 O px 9 -1.243097 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.668037D+00
MO Center= -1.2D+00, -9.6D-01, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.652598 3 O d 0 18 0.590513 1 O d -2
21 -0.397499 1 O d 1 73 0.329121 3 O d -1
76 0.315995 3 O d 2 79 -0.314268 3 O d 0
23 -0.287215 1 O d -2 72 -0.219495 3 O d -2
22 0.213549 1 O d 2 26 0.191277 1 O d 1
Vector 207 Occ=0.000000D+00 E= 6.672927D+00
MO Center= -8.4D-01, -1.0D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.590564 1 O d -2 72 0.430254 3 O d -2
157 -0.425322 6 Cl s 192 0.423087 7 Cl s
74 -0.416279 3 O d 0 99 0.354823 4 O d -2
21 -0.334598 1 O d 1 124 -0.330917 5 C py
20 -0.304795 1 O d 0 23 -0.295447 1 O d -2
Vector 208 Occ=0.000000D+00 E= 6.739861D+00
MO Center= -4.9D-01, -1.5D+00, 2.4D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.741656 5 C s 41 -1.481518 2 N s
64 -1.175129 3 O s 157 -1.151320 6 Cl s
192 -1.150627 7 Cl s 10 1.025195 1 O s
123 -0.956319 5 C px 22 0.877948 1 O d 2
38 -0.812225 2 N px 118 0.748404 5 C s
Vector 209 Occ=0.000000D+00 E= 6.750550D+00
MO Center= -1.8D+00, -4.7D-01, 1.2D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.838751 5 C s 157 -1.695801 6 Cl s
192 -1.696610 7 Cl s 41 -1.338719 2 N s
123 -1.305010 5 C px 73 -0.891840 3 O d -1
10 -0.885120 1 O s 91 -0.788340 4 O s
37 0.722355 2 N s 38 0.724156 2 N px
Vector 210 Occ=0.000000D+00 E= 6.814305D+00
MO Center= -4.3D-01, -7.6D-01, 1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.529288 4 O d -2 120 -0.525332 5 C py
102 -0.434032 4 O d 1 141 -0.407658 6 Cl s
176 0.407550 7 Cl s 20 0.403739 1 O d 0
103 0.379548 4 O d 2 121 -0.353110 5 C pz
104 -0.335655 4 O d -2 76 0.316083 3 O d 2
Vector 211 Occ=0.000000D+00 E= 6.875312D+00
MO Center= -3.8D-01, -6.6D-01, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.629485 4 O d -2 72 -0.496906 3 O d -2
101 -0.456911 4 O d 0 104 -0.415938 4 O d -2
77 0.338094 3 O d -2 102 -0.323359 4 O d 1
75 0.310700 3 O d 1 106 0.310777 4 O d 0
100 -0.299159 4 O d -1 20 -0.272183 1 O d 0
Vector 212 Occ=0.000000D+00 E= 6.890388D+00
MO Center= -1.8D-01, -6.5D-01, 1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.879442 5 C s 95 -1.958108 4 O s
37 1.363327 2 N s 157 -1.092576 6 Cl s
192 -1.093275 7 Cl s 118 0.903060 5 C s
91 -0.802724 4 O s 123 -0.651794 5 C px
103 0.623898 4 O d 2 92 0.584279 4 O px
Vector 213 Occ=0.000000D+00 E= 6.903475D+00
MO Center= -8.0D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.694467 1 O d 0 22 0.514614 1 O d 2
25 -0.500160 1 O d 0 157 -0.449587 6 Cl s
192 0.447777 7 Cl s 124 -0.409447 5 C py
39 -0.406719 2 N py 27 -0.369202 1 O d 2
21 -0.308531 1 O d 1 12 0.303776 1 O py
Vector 214 Occ=0.000000D+00 E= 6.978629D+00
MO Center= -2.8D-01, -5.9D-01, 9.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.747653 4 O d 0 120 -0.558524 5 C py
106 -0.545963 4 O d 0 103 0.465152 4 O d 2
72 -0.434540 3 O d -2 121 -0.375119 5 C pz
77 0.362676 3 O d -2 100 0.342071 4 O d -1
141 -0.336672 6 Cl s 176 0.336943 7 Cl s
Vector 215 Occ=0.000000D+00 E= 7.024863D+00
MO Center= -5.6D-01, -1.1D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.135037 5 C s 64 -1.093310 3 O s
95 -1.064617 4 O s 38 -0.941377 2 N px
157 -0.815591 6 Cl s 192 -0.815910 7 Cl s
40 -0.686811 2 N pz 10 0.662203 1 O s
39 0.653165 2 N py 37 0.624202 2 N s
Vector 216 Occ=0.000000D+00 E= 7.088352D+00
MO Center= -1.2D+00, -8.9D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.534815 5 C s 95 -2.076163 4 O s
37 2.045376 2 N s 91 -1.436310 4 O s
118 1.433798 5 C s 157 -1.132575 6 Cl s
192 -1.132080 7 Cl s 40 -0.782704 2 N pz
227 -0.738401 8 Cl s 38 0.734580 2 N px
Vector 217 Occ=0.000000D+00 E= 7.196764D+00
MO Center= -1.1D+00, -9.2D-01, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.162493 2 N s 64 -2.188096 3 O s
10 -1.929075 1 O s 38 -1.520505 2 N px
14 -1.425562 1 O s 68 -1.318984 3 O s
65 -1.240947 3 O px 13 0.984261 1 O pz
40 0.884287 2 N pz 122 0.820255 5 C s
Vector 218 Occ=0.000000D+00 E= 7.230545D+00
MO Center= -1.1D+00, -1.0D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.365558 5 C s 14 3.307459 1 O s
68 -3.245651 3 O s 44 -1.350388 2 N pz
42 -1.328862 2 N px 40 -1.258737 2 N pz
38 -1.246386 2 N px 157 -1.207290 6 Cl s
192 -1.207338 7 Cl s 43 1.177826 2 N py
Vector 219 Occ=0.000000D+00 E= 7.321980D+00
MO Center= 2.8D-01, -6.0D-01, 8.1D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.949864 5 C s 37 1.865764 2 N s
91 -1.685704 4 O s 118 1.299769 5 C s
95 -1.075897 4 O s 123 -0.915037 5 C px
157 -0.889659 6 Cl s 192 -0.889566 7 Cl s
119 0.757627 5 C px 107 -0.717471 4 O d 1
Vector 220 Occ=0.000000D+00 E= 7.415164D+00
MO Center= 2.4D-01, -6.2D-01, 8.5D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.703811 5 C s 94 1.647481 4 O pz
41 1.466176 2 N s 37 -1.415325 2 N s
95 -0.977822 4 O s 38 -0.933630 2 N px
92 -0.921327 4 O px 93 -0.917559 4 O py
108 0.784357 4 O d 2 121 0.743984 5 C pz
Vector 221 Occ=0.000000D+00 E= 9.736580D+00
MO Center= -4.5D-01, 6.7D-01, -8.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.266320 6 Cl s 174 -2.263709 7 Cl s
138 -1.895056 6 Cl s 173 1.892877 7 Cl s
140 -1.485446 6 Cl s 175 1.483661 7 Cl s
157 -1.456297 6 Cl s 192 1.459040 7 Cl s
141 1.336654 6 Cl s 176 -1.334809 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.753883D+00
MO Center= 1.3D+00, 3.2D-01, -8.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.755142 5 C s 123 -2.784077 5 C px
209 -2.707483 8 Cl s 157 -2.399662 6 Cl s
192 -2.398136 7 Cl s 227 2.274011 8 Cl s
208 2.259769 8 Cl s 41 -1.914816 2 N s
210 1.809951 8 Cl s 211 -1.681220 8 Cl s
Vector 223 Occ=0.000000D+00 E= 9.767560D+00
MO Center= 2.8D-01, 5.3D-01, -8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.509729 5 C s 139 -1.917971 6 Cl s
174 -1.919176 7 Cl s 209 1.723208 8 Cl s
138 1.598461 6 Cl s 173 1.599466 7 Cl s
208 -1.439188 8 Cl s 41 -1.367440 2 N s
140 1.295539 6 Cl s 175 1.296341 7 Cl s
Vector 224 Occ=0.000000D+00 E= 2.347234D+01
MO Center= 3.1D-01, 2.0D-01, -3.8D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.209699 5 C s 109 2.027919 5 C s
122 1.234455 5 C s 118 -0.736101 5 C s
114 0.719582 5 C s 157 -0.504660 6 Cl s
192 -0.504709 7 Cl s 91 -0.434355 4 O s
95 0.394281 4 O s 98 -0.370428 4 O pz
Vector 225 Occ=0.000000D+00 E= 2.582626D+01
MO Center= -4.0D-01, 6.6D-01, -8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.093011 6 Cl py 143 2.073638 6 Cl py
180 1.722256 7 Cl px 177 1.706230 7 Cl px
182 1.628237 7 Cl pz 179 1.613169 7 Cl pz
149 -1.477951 6 Cl py 183 -1.214825 7 Cl px
145 -1.199922 6 Cl px 142 -1.188718 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.583759D+01
MO Center= 1.3D+00, 3.3D-01, -8.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.353200 8 Cl py 213 2.331506 8 Cl py
219 -1.661337 8 Cl py 217 1.578934 8 Cl pz
214 1.564378 8 Cl pz 182 1.151229 7 Cl pz
179 1.140669 7 Cl pz 220 -1.114712 8 Cl pz
222 0.878735 8 Cl py 145 0.866471 6 Cl px
Vector 227 Occ=0.000000D+00 E= 2.588125D+01
MO Center= 1.0D+00, 3.9D-01, -8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.043673 5 C s 217 -1.832570 8 Cl pz
214 -1.816397 8 Cl pz 180 -1.561135 7 Cl px
177 -1.547388 7 Cl px 145 -1.488218 6 Cl px
142 -1.475140 6 Cl px 216 1.470946 8 Cl py
213 1.457996 8 Cl py 220 1.297984 8 Cl pz
Vector 228 Occ=0.000000D+00 E= 2.597594D+01
MO Center= -2.4D-02, 5.9D-01, -8.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.029088 5 C s 182 -2.024768 7 Cl pz
179 -2.008806 7 Cl pz 147 -1.529268 6 Cl pz
144 -1.517000 6 Cl pz 185 1.445305 7 Cl pz
146 1.411324 6 Cl py 143 1.400280 6 Cl py
217 -1.178298 8 Cl pz 214 -1.168922 8 Cl pz
Vector 229 Occ=0.000000D+00 E= 2.605531D+01
MO Center= 3.4D-01, 5.2D-01, -8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -1.635829 7 Cl px 177 -1.624278 7 Cl px
217 1.604507 8 Cl pz 214 1.593245 8 Cl pz
146 1.554866 6 Cl py 143 1.543798 6 Cl py
145 -1.297483 6 Cl px 142 -1.288387 6 Cl px
182 -1.207000 7 Cl pz 179 -1.198465 7 Cl pz
Vector 230 Occ=0.000000D+00 E= 2.606063D+01
MO Center= 1.9D-01, 5.5D-01, -8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.639892 6 Cl pz 144 1.628385 6 Cl pz
216 1.418078 8 Cl py 213 1.408084 8 Cl py
182 -1.392140 7 Cl pz 179 -1.382340 7 Cl pz
180 1.287588 7 Cl px 177 1.278520 7 Cl px
145 -1.224875 6 Cl px 142 -1.216238 6 Cl px
Vector 231 Occ=0.000000D+00 E= 2.713999D+01
MO Center= -3.3D-01, 6.3D-01, -8.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.286522 7 Cl py 181 2.279243 7 Cl py
184 -1.799068 7 Cl py 144 1.778196 6 Cl pz
147 1.772581 6 Cl pz 142 1.568588 6 Cl px
145 1.563822 6 Cl px 150 -1.398372 6 Cl pz
187 1.393238 7 Cl py 120 1.363485 5 C py
Vector 232 Occ=0.000000D+00 E= 2.725237D+01
MO Center= 1.8D+00, 2.4D-01, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.260640 8 Cl px 215 3.248160 8 Cl px
218 -2.567293 8 Cl px 227 2.354920 8 Cl s
221 1.937655 8 Cl px 123 -1.695304 5 C px
118 1.648924 5 C s 211 -1.561800 8 Cl s
119 1.204805 5 C px 122 -1.026437 5 C s
Vector 233 Occ=0.000000D+00 E= 2.739981D+01
MO Center= -3.3D-01, 6.4D-01, -8.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.822880 5 C s 157 -2.742566 6 Cl s
192 -2.742859 7 Cl s 178 -2.417324 7 Cl py
181 -2.405464 7 Cl py 144 1.918827 6 Cl pz
184 1.914269 7 Cl py 123 -1.903338 5 C px
147 1.909494 6 Cl pz 41 -1.570370 2 N s
Vector 234 Occ=0.000000D+00 E= 3.546783D+01
MO Center= -7.9D-01, -8.9D-01, 1.6D+00, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.303597 2 N s 28 2.151280 2 N s
41 -0.600413 2 N s 64 -0.583957 3 O s
33 0.566939 2 N s 122 0.512101 5 C s
10 -0.500660 1 O s 37 0.397264 2 N s
95 0.279754 4 O s 38 -0.276047 2 N px
Vector 235 Occ=0.000000D+00 E= 4.985252D+01
MO Center= -4.8D-01, -1.0D+00, 1.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.621058 1 O s 1 1.553620 1 O s
83 -1.329541 4 O s 82 1.273166 4 O s
56 -1.052434 3 O s 55 1.008576 3 O s
122 0.930941 5 C s 91 -0.736872 4 O s
41 -0.662101 2 N s 37 0.567947 2 N s
Vector 236 Occ=0.000000D+00 E= 4.991513D+01
MO Center= -5.6D-01, -5.8D-01, 1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.752089 4 O s 82 1.675237 4 O s
56 1.496613 3 O s 55 -1.432088 3 O s
91 -0.664018 4 O s 2 0.462635 1 O s
68 -0.460720 3 O s 1 -0.442701 1 O s
118 0.330262 5 C s 87 0.309548 4 O s
Vector 237 Occ=0.000000D+00 E= 4.997281D+01
MO Center= -9.1D-01, -1.0D+00, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.635498 1 O s 1 1.562960 1 O s
56 1.474364 3 O s 55 -1.408883 3 O s
83 0.828982 4 O s 82 -0.791532 4 O s
14 0.528807 1 O s 64 0.477157 3 O s
68 -0.451353 3 O s 10 -0.422117 1 O s
Vector 238 Occ=0.000000D+00 E= 2.157337D+02
MO Center= -4.4D-01, 6.6D-01, -8.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.357343 6 Cl s 172 -1.356300 7 Cl s
136 -1.091135 6 Cl s 171 1.090296 7 Cl s
138 -1.031336 6 Cl s 173 1.030544 7 Cl s
139 0.706823 6 Cl s 174 -0.706279 7 Cl s
140 -0.337142 6 Cl s 157 -0.336579 6 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157553D+02
MO Center= 2.0D+00, 2.0D-01, -9.0D-01, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.903334 8 Cl s 206 -1.529923 8 Cl s
208 -1.447117 8 Cl s 209 0.993224 8 Cl s
227 -0.558929 8 Cl s 210 -0.479306 8 Cl s
123 0.466102 5 C px 211 0.431678 8 Cl s
157 0.369015 6 Cl s 192 0.368856 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157720D+02
MO Center= -4.0D-01, 6.6D-01, -8.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.345455 6 Cl s 172 1.346600 7 Cl s
136 -1.081395 6 Cl s 171 -1.082315 7 Cl s
138 -1.023783 6 Cl s 173 -1.024654 7 Cl s
122 -0.961415 5 C s 139 0.704234 6 Cl s
174 0.704833 7 Cl s 41 0.503641 2 N s
center of mass
--------------
x = 0.02225327 y = 0.01235229 z = -0.02520375
moments of inertia (a.u.)
------------------
1750.501870142495 -166.931525014733 336.717821971582
-166.931525014733 1892.856903684247 269.178470564433
336.717821971582 269.178470564433 1535.516335919677
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.102554 -0.407840 -0.407840 0.918233
1 0 1 0 0.233034 0.262939 0.262939 -0.292844
1 0 0 1 -0.378625 -0.266610 -0.266610 0.154596
2 2 0 0 -48.949595 -230.167586 -230.167586 411.385577
2 1 1 0 0.246448 -41.279811 -41.279811 82.806070
2 1 0 1 0.488104 83.861563 83.861563 -167.235022
2 0 2 0 -47.675912 -194.655620 -194.655620 341.635328
2 0 1 1 2.209781 69.017848 69.017848 -135.825916
2 0 0 2 -49.584109 -285.210941 -285.210941 520.837773
Line search:
step= 1.00 grad=-1.8D-02 hess= 1.2D-02 energy= -1699.138255 mode=downhill
new step= 0.78 predicted energy= -1699.138821
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 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 -0.50637843 -1.56980262 2.49360510
2 N 7.0000 -0.77668269 -0.88571710 1.55607098
3 O 8.0000 -1.83177448 -0.44072150 1.21423867
4 O 8.0000 0.38853114 -0.60180330 0.77794138
5 C 6.0000 0.30239153 0.19485375 -0.38249371
6 Cl 17.0000 -0.68978318 -0.56161195 -1.65780364
7 Cl 17.0000 -0.19123731 1.87141304 -0.02400355
8 Cl 17.0000 2.03521068 0.20863605 -0.93196250
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 656.1974223803
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7593477232 -0.2193693364 0.0939779532
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 184.9
Time prior to 1st pass: 185.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1372653278 -2.36D+03 1.17D-03 9.82D-03 192.8
d= 0,ls=0.0,diis 2 -1699.1387547262 -1.49D-03 1.75D-04 5.26D-04 200.2
d= 0,ls=0.0,diis 3 -1699.1386250000 1.30D-04 9.55D-05 2.00D-03 208.0
d= 0,ls=0.0,diis 4 -1699.1387959493 -1.71D-04 3.06D-05 1.21D-04 216.0
d= 0,ls=0.0,diis 5 -1699.1388058028 -9.85D-06 1.21D-05 1.82D-05 223.5
d= 0,ls=0.0,diis 6 -1699.1388073574 -1.55D-06 5.28D-06 8.80D-07 230.9
d= 0,ls=0.0,diis 7 -1699.1388074209 -6.35D-08 1.57D-06 2.90D-07 238.9
Total DFT energy = -1699.138807420888
One electron energy = -3647.337037291105
Coulomb energy = 1414.716881809472
Exchange-Corr. energy = -122.716074319538
Nuclear repulsion energy = 656.197422380282
Numeric. integr. density = 88.000006389659
Total iterative time = 54.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015999D+02
MO Center= -5.7D-01, 4.2D-02, -1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.567157 6 Cl s 136 0.356913 6 Cl s
172 0.325801 7 Cl s 171 0.205027 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015999D+02
MO Center= -3.1D-01, 1.3D+00, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.567158 7 Cl s 171 0.356913 7 Cl s
137 -0.325802 6 Cl s 136 -0.205027 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015960D+02
MO Center= 2.0D+00, 2.1D-01, -9.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 4 Occ=2.000000D+00 E=-1.926394D+01
MO Center= 3.9D-01, -6.0D-01, 7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551304 4 O s 83 0.469676 4 O s
Vector 5 Occ=2.000000D+00 E=-1.922512D+01
MO Center= -1.8D+00, -4.4D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551286 3 O s 56 0.469699 3 O s
Vector 6 Occ=2.000000D+00 E=-1.922190D+01
MO Center= -5.1D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551288 1 O s 2 0.469712 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465116D+01
MO Center= -7.8D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557544 2 N s 29 0.465609 2 N s
Vector 8 Occ=2.000000D+00 E=-1.044364D+01
MO Center= 3.0D-01, 1.9D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563371 5 C s 110 0.463545 5 C s
Vector 9 Occ=2.000000D+00 E=-9.514184D+00
MO Center= -2.0D-01, 1.8D+00, -4.7D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.605852 7 Cl s 173 0.494207 7 Cl s
172 -0.324658 7 Cl s 171 -0.120938 7 Cl s
139 -0.072459 6 Cl s 175 0.060184 7 Cl s
138 -0.059008 6 Cl s 137 0.038780 6 Cl s
122 0.037520 5 C s 157 -0.031953 6 Cl s
Vector 10 Occ=2.000000D+00 E=-9.514183D+00
MO Center= -6.8D-01, -5.3D-01, -1.6D+00, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.605832 6 Cl s 138 0.494214 6 Cl s
137 -0.324659 6 Cl s 136 -0.120938 6 Cl s
174 0.072288 7 Cl s 140 0.060312 6 Cl s
173 0.059068 7 Cl s 122 0.047676 5 C s
172 -0.038786 7 Cl s 192 -0.032173 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.509866D+00
MO Center= 2.0D+00, 2.1D-01, -9.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610160 8 Cl s 208 0.497742 8 Cl s
207 -0.326972 8 Cl s 206 -0.121800 8 Cl s
210 0.060469 8 Cl s 227 0.037890 8 Cl s
123 -0.034570 5 C px 122 0.031359 5 C s
211 -0.029750 8 Cl s 157 -0.028838 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.279726D+00
MO Center= -4.4D-01, 6.5D-01, -8.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.819428 7 Cl py 144 0.626646 6 Cl pz
142 0.472956 6 Cl px 143 0.386155 6 Cl py
177 -0.223422 7 Cl px 181 0.221594 7 Cl py
179 0.185326 7 Cl pz 147 0.169461 6 Cl pz
145 0.127901 6 Cl px 146 0.104424 6 Cl py
Vector 13 Occ=2.000000D+00 E=-7.279726D+00
MO Center= -4.4D-01, 6.6D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.824701 7 Cl py 144 -0.622634 6 Cl pz
142 -0.469910 6 Cl px 143 -0.383699 6 Cl py
177 -0.224838 7 Cl px 181 0.223018 7 Cl py
179 0.186529 7 Cl pz 147 -0.168375 6 Cl pz
145 -0.127072 6 Cl px 146 -0.103762 6 Cl py
Vector 14 Occ=2.000000D+00 E=-7.275612D+00
MO Center= 2.0D+00, 2.1D-01, -9.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.175284 8 Cl px 214 -0.373970 8 Cl pz
215 0.317828 8 Cl px 217 -0.101133 8 Cl pz
218 0.050686 8 Cl px
Vector 15 Occ=2.000000D+00 E=-7.268471D+00
MO Center= -2.5D-01, 1.6D+00, -2.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.124553 7 Cl pz 143 0.333132 6 Cl py
182 0.303989 7 Cl pz 178 -0.270098 7 Cl py
144 -0.257056 6 Cl pz 146 0.090053 6 Cl py
181 -0.073014 7 Cl py 147 -0.069488 6 Cl pz
142 0.068599 6 Cl px 177 -0.057803 7 Cl px
Vector 16 Occ=2.000000D+00 E=-7.268470D+00
MO Center= -6.3D-01, -2.7D-01, -1.5D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.904971 6 Cl py 144 -0.698089 6 Cl pz
179 -0.414038 7 Cl pz 146 0.244631 6 Cl py
147 -0.188708 6 Cl pz 142 0.186040 6 Cl px
182 -0.111922 7 Cl pz 178 0.099418 7 Cl py
145 0.050290 6 Cl px 149 0.038228 6 Cl py
Vector 17 Occ=2.000000D+00 E=-7.268259D+00
MO Center= -2.1D-01, 1.8D+00, -7.1D-02, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.173642 7 Cl px 180 0.317258 7 Cl px
178 0.290566 7 Cl py 142 -0.173043 6 Cl px
179 0.130090 7 Cl pz 143 0.092502 6 Cl py
181 0.078545 7 Cl py 144 0.073608 6 Cl pz
183 0.049544 7 Cl px 145 -0.046778 6 Cl px
Vector 18 Occ=2.000000D+00 E=-7.268258D+00
MO Center= -6.8D-01, -4.9D-01, -1.6D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.004241 6 Cl px 143 -0.536232 6 Cl py
144 -0.427483 6 Cl pz 145 0.271466 6 Cl px
177 0.202264 7 Cl px 146 -0.144953 6 Cl py
147 -0.115557 6 Cl pz 180 0.054675 7 Cl px
178 0.050094 7 Cl py 148 0.042393 6 Cl px
Vector 19 Occ=2.000000D+00 E=-7.264086D+00
MO Center= 2.0D+00, 2.1D-01, -9.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.960438 8 Cl pz 213 -0.709296 8 Cl py
212 0.311751 8 Cl px 217 0.259627 8 Cl pz
216 -0.191737 8 Cl py 215 0.084270 8 Cl px
220 0.040526 8 Cl pz 219 -0.029933 8 Cl py
Vector 20 Occ=2.000000D+00 E=-7.263892D+00
MO Center= 2.0D+00, 2.1D-01, -9.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009720 8 Cl py 214 0.678459 8 Cl pz
216 0.272945 8 Cl py 212 0.207129 8 Cl px
217 0.183399 8 Cl pz 215 0.055991 8 Cl px
219 0.042602 8 Cl py 220 0.028626 8 Cl pz
Vector 21 Occ=2.000000D+00 E=-1.335856D+00
MO Center= -8.4D-01, -9.0D-01, 1.6D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.421648 2 N s 6 0.247081 1 O s
60 0.245939 3 O s 10 0.167742 1 O s
64 0.166699 3 O s 87 0.154220 4 O s
29 -0.146866 2 N s 91 0.141453 4 O s
41 0.125832 2 N s 37 0.114074 2 N s
Vector 22 Occ=2.000000D+00 E=-1.151716D+00
MO Center= -9.7D-01, -9.6D-01, 1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.362429 1 O s 60 -0.343550 3 O s
10 0.269134 1 O s 64 -0.262296 3 O s
36 0.138709 2 N pz 34 0.132043 2 N px
2 -0.125311 1 O s 35 -0.120033 2 N py
56 0.119027 3 O s 32 0.099757 2 N pz
Vector 23 Occ=2.000000D+00 E=-1.146700D+00
MO Center= 2.3D-02, -5.0D-01, 7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.463769 4 O s 91 0.400944 4 O s
114 0.192702 5 C s 60 -0.166404 3 O s
83 -0.161493 4 O s 95 -0.111640 4 O s
34 0.107745 2 N px 64 -0.106166 3 O s
82 -0.100889 4 O s 6 -0.095096 1 O s
Vector 24 Occ=2.000000D+00 E=-9.553594D-01
MO Center= 2.4D-01, 2.6D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.479717 5 C s 114 -0.276603 5 C s
140 -0.264779 6 Cl s 175 -0.264770 7 Cl s
141 -0.255495 6 Cl s 176 -0.255501 7 Cl s
210 -0.242764 8 Cl s 157 -0.236276 6 Cl s
192 -0.236327 7 Cl s 211 -0.233192 8 Cl s
Vector 25 Occ=2.000000D+00 E=-8.741906D-01
MO Center= -3.2D-01, 5.7D-01, -7.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.430075 6 Cl s 175 -0.430267 7 Cl s
141 0.388537 6 Cl s 176 -0.388714 7 Cl s
139 -0.280929 6 Cl s 174 0.281055 7 Cl s
138 -0.151670 6 Cl s 173 0.151738 7 Cl s
157 -0.111283 6 Cl s 192 0.111304 7 Cl s
Vector 26 Occ=2.000000D+00 E=-8.674502D-01
MO Center= 1.0D+00, 3.1D-01, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.487055 8 Cl s 211 0.437628 8 Cl s
209 -0.317958 8 Cl s 140 -0.253210 6 Cl s
175 -0.252866 7 Cl s 141 -0.228231 6 Cl s
176 -0.227919 7 Cl s 208 -0.171719 8 Cl s
139 0.165311 6 Cl s 174 0.165086 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.759417D-01
MO Center= 1.3D-01, -4.5D-01, 6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.252185 5 C s 210 -0.239681 8 Cl s
211 -0.225055 8 Cl s 33 -0.219771 2 N s
37 -0.215820 2 N s 90 -0.182700 4 O pz
6 0.172526 1 O s 114 0.167338 5 C s
10 0.165841 1 O s 64 0.154278 3 O s
Vector 28 Occ=2.000000D+00 E=-6.435117D-01
MO Center= -8.8D-01, -5.4D-01, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.319431 3 O s 60 0.287461 3 O s
33 -0.274688 2 N s 10 0.243672 1 O s
37 -0.219275 2 N s 114 -0.210271 5 C s
6 0.207806 1 O s 122 0.208219 5 C s
118 -0.151763 5 C s 61 -0.142801 3 O px
Vector 29 Occ=2.000000D+00 E=-6.233549D-01
MO Center= -7.6D-01, -8.4D-01, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273793 2 N py 36 0.183610 2 N pz
31 0.180449 2 N py 39 0.159758 2 N py
62 0.138476 3 O py 8 0.137454 1 O py
32 0.121013 2 N pz 89 0.110866 4 O py
40 0.107130 2 N pz 66 0.100813 3 O py
Vector 30 Occ=2.000000D+00 E=-6.101210D-01
MO Center= -2.9D-01, -1.3D-01, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.479453 5 C s 114 -0.243564 5 C s
118 -0.228079 5 C s 141 0.203376 6 Cl s
176 0.203293 7 Cl s 140 0.186741 6 Cl s
175 0.186655 7 Cl s 10 -0.170628 1 O s
157 -0.148822 6 Cl s 192 -0.148889 7 Cl s
Vector 31 Occ=2.000000D+00 E=-5.853379D-01
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.293641 1 O s 64 -0.259000 3 O s
122 -0.231479 5 C s 6 0.228416 1 O s
60 -0.201599 3 O s 61 0.193550 3 O px
9 0.176788 1 O pz 36 -0.150486 2 N pz
57 0.136237 3 O px 34 -0.128001 2 N px
Vector 32 Occ=2.000000D+00 E=-5.313122D-01
MO Center= 6.3D-01, -1.8D-01, 7.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.238324 8 Cl px 211 0.213278 8 Cl s
122 -0.186388 5 C s 115 -0.176860 5 C px
210 0.160823 8 Cl s 212 -0.159197 8 Cl px
88 -0.142395 4 O px 117 0.140283 5 C pz
119 -0.130057 5 C px 91 -0.128693 4 O s
Vector 33 Occ=2.000000D+00 E=-5.302316D-01
MO Center= -1.5D-01, 2.5D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.214216 7 Cl py 116 0.206522 5 C py
141 0.176842 6 Cl s 176 -0.176910 7 Cl s
153 -0.170416 6 Cl pz 151 -0.163973 6 Cl px
178 0.142229 7 Cl py 117 0.138685 5 C pz
140 0.136863 6 Cl s 175 -0.136905 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.809824D-01
MO Center= 2.0D-01, -8.0D-02, 5.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.303079 5 C s 91 -0.217950 4 O s
221 -0.192418 8 Cl px 123 -0.184160 5 C px
87 -0.182620 4 O s 115 0.182406 5 C px
152 -0.157175 6 Cl py 157 -0.154194 6 Cl s
192 -0.154232 7 Cl s 187 0.140440 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.106676D-01
MO Center= -1.7D-01, -4.3D-01, 6.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.217421 4 O px 92 0.190397 4 O px
7 0.178091 1 O px 223 0.161495 8 Cl pz
11 0.154475 1 O px 61 0.150410 3 O px
84 0.149431 4 O px 186 -0.126639 7 Cl px
63 -0.125834 3 O pz 222 -0.124524 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.077518D-01
MO Center= 1.1D-01, -2.2D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.278057 4 O py 93 0.253788 4 O py
85 0.191015 4 O py 90 0.186683 4 O pz
94 0.170386 4 O pz 151 0.168446 6 Cl px
188 0.132887 7 Cl pz 86 0.128244 4 O pz
186 -0.127288 7 Cl px 222 -0.116742 8 Cl py
Vector 37 Occ=2.000000D+00 E=-3.877942D-01
MO Center= -5.9D-01, -3.2D-01, 6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.211921 3 O py 153 -0.192747 6 Cl pz
66 0.186482 3 O py 8 -0.174175 1 O py
187 -0.156964 7 Cl py 12 -0.150118 1 O py
58 0.145486 3 O py 63 0.142107 3 O pz
222 -0.142702 8 Cl py 67 0.125052 3 O pz
Vector 38 Occ=2.000000D+00 E=-3.818451D-01
MO Center= -4.2D-01, 5.0D-01, -6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.289011 7 Cl pz 152 0.277333 6 Cl py
186 -0.195560 7 Cl px 179 0.179688 7 Cl pz
153 -0.174937 6 Cl pz 191 -0.173573 7 Cl pz
143 -0.172017 6 Cl py 155 0.169889 6 Cl py
151 -0.160822 6 Cl px 122 -0.137962 5 C s
Vector 39 Occ=2.000000D+00 E=-3.730138D-01
MO Center= 1.1D-01, -2.2D-01, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.251754 8 Cl py 8 -0.181929 1 O py
153 0.172926 6 Cl pz 187 0.172841 7 Cl py
223 0.168972 8 Cl pz 12 -0.159567 1 O py
62 0.156979 3 O py 213 -0.156668 8 Cl py
225 0.155628 8 Cl py 66 0.138066 3 O py
Vector 40 Occ=2.000000D+00 E=-3.683600D-01
MO Center= 2.1D-02, -4.5D-01, 6.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.283798 1 O px 11 0.252172 1 O px
223 -0.203435 8 Cl pz 3 0.195281 1 O px
186 0.162615 7 Cl px 151 0.157638 6 Cl px
153 -0.140792 6 Cl pz 214 0.126289 8 Cl pz
188 -0.124732 7 Cl pz 226 -0.122317 8 Cl pz
Vector 41 Occ=2.000000D+00 E=-3.563369D-01
MO Center= -2.7D-01, -3.3D-01, 5.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.254262 8 Cl pz 63 0.244607 3 O pz
67 0.219684 3 O pz 222 -0.174031 8 Cl py
7 0.170919 1 O px 59 0.169148 3 O pz
226 0.157861 8 Cl pz 214 -0.157002 8 Cl pz
11 0.146312 1 O px 62 -0.138210 3 O py
Vector 42 Occ=2.000000D+00 E=-3.475795D-01
MO Center= -2.9D-01, 4.5D-01, -5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.386514 7 Cl pz 152 0.358258 6 Cl py
191 0.249701 7 Cl pz 179 -0.236498 7 Cl pz
155 0.231789 6 Cl py 143 -0.218906 6 Cl py
185 0.179515 7 Cl pz 149 0.166036 6 Cl py
153 -0.158753 6 Cl pz 93 -0.110437 4 O py
Vector 43 Occ=2.000000D+00 E=-3.436834D-01
MO Center= 5.4D-01, 2.3D-01, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.255513 8 Cl pz 151 0.240418 6 Cl px
186 0.237217 7 Cl px 122 0.218024 5 C s
222 -0.214561 8 Cl py 221 0.208705 8 Cl px
226 0.172908 8 Cl pz 214 -0.157210 8 Cl pz
154 0.154471 6 Cl px 189 0.152903 7 Cl px
Vector 44 Occ=2.000000D+00 E=-3.328873D-01
MO Center= 6.1D-01, 4.4D-01, -8.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -0.326165 8 Cl py 186 0.318888 7 Cl px
151 -0.277215 6 Cl px 223 -0.219128 8 Cl pz
225 -0.219674 8 Cl py 189 0.216785 7 Cl px
213 0.198855 8 Cl py 177 -0.193498 7 Cl px
154 -0.188468 6 Cl px 142 0.167951 6 Cl px
Vector 45 Occ=0.000000D+00 E=-1.086479D-01
MO Center= -9.1D-01, -8.8D-01, 1.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.363403 2 N py 157 -0.327878 6 Cl s
192 0.327957 7 Cl s 35 0.315033 2 N py
124 -0.271480 5 C py 40 0.243800 2 N pz
66 -0.239836 3 O py 12 -0.237705 1 O py
36 0.211372 2 N pz 31 0.209079 2 N py
Vector 46 Occ=0.000000D+00 E=-8.059132D-02
MO Center= 6.3D-01, 4.1D-01, -8.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.661121 5 C s 227 -1.374766 8 Cl s
157 -1.233624 6 Cl s 192 -1.233598 7 Cl s
118 0.838459 5 C s 125 -0.540758 5 C pz
228 0.482974 8 Cl px 114 0.460633 5 C s
224 0.381527 8 Cl px 194 0.365472 7 Cl py
Vector 47 Occ=0.000000D+00 E=-6.155567D-02
MO Center= 2.0D-01, 1.3D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.953107 5 C s 157 -1.848510 6 Cl s
192 -1.848474 7 Cl s 123 -1.729575 5 C px
41 -1.340016 2 N s 227 1.191240 8 Cl s
194 0.591189 7 Cl py 160 -0.499221 6 Cl pz
68 0.468232 3 O s 119 -0.415056 5 C px
Vector 48 Occ=0.000000D+00 E=-1.792715D-02
MO Center= -2.4D-01, 5.1D-01, -6.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.326058 6 Cl s 192 -1.325398 7 Cl s
124 0.842233 5 C py 194 0.620047 7 Cl py
125 0.564653 5 C pz 160 0.501424 6 Cl pz
120 0.462224 5 C py 158 0.415817 6 Cl px
190 0.327596 7 Cl py 116 0.310764 5 C py
Vector 49 Occ=0.000000D+00 E=-7.170039D-03
MO Center= -1.5D-01, -2.0D-01, 3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.145307 5 C s 41 1.339523 2 N s
14 -0.877454 1 O s 157 -0.809559 6 Cl s
192 -0.810065 7 Cl s 95 -0.761149 4 O s
68 -0.740825 3 O s 37 0.666369 2 N s
194 0.592316 7 Cl py 160 -0.544949 6 Cl pz
Vector 50 Occ=0.000000D+00 E= 1.440737D-02
MO Center= 7.3D-01, 2.0D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.634656 5 C s 227 -3.863683 8 Cl s
123 2.726832 5 C px 228 1.461083 8 Cl px
41 1.293798 2 N s 125 -1.044083 5 C pz
68 -0.689237 3 O s 158 -0.470426 6 Cl px
95 -0.458854 4 O s 230 -0.429811 8 Cl pz
Vector 51 Occ=0.000000D+00 E= 3.646399D-02
MO Center= 3.4D-02, 3.4D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.886899 6 Cl s 192 -1.861146 7 Cl s
124 1.412297 5 C py 194 1.228239 7 Cl py
125 0.968856 5 C pz 160 0.907829 6 Cl pz
159 0.721992 6 Cl py 158 0.624072 6 Cl px
195 0.391283 7 Cl pz 190 -0.364153 7 Cl py
Vector 52 Occ=0.000000D+00 E= 3.655272D-02
MO Center= 5.6D-01, 2.0D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.942687 2 N s 122 2.094485 5 C s
14 -1.777992 1 O s 192 -1.397380 7 Cl s
157 -1.360974 6 Cl s 125 -1.345324 5 C pz
124 1.015256 5 C py 68 -1.002663 3 O s
228 -0.838905 8 Cl px 195 0.700952 7 Cl pz
Vector 53 Occ=0.000000D+00 E= 4.211570D-02
MO Center= 1.4D-01, 3.3D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.672004 5 C s 123 -2.581801 5 C px
14 2.434189 1 O s 227 2.334570 8 Cl s
157 -2.155164 6 Cl s 192 -2.156036 7 Cl s
41 -1.880454 2 N s 44 -1.508639 2 N pz
194 1.232170 7 Cl py 160 -1.212956 6 Cl pz
Vector 54 Occ=0.000000D+00 E= 6.822188D-02
MO Center= -1.5D-01, 2.1D-02, 1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.687339 5 C s 157 -3.707722 6 Cl s
192 -3.708300 7 Cl s 125 -2.472823 5 C pz
123 -2.185810 5 C px 124 2.109013 5 C py
14 1.568284 1 O s 159 -1.439343 6 Cl py
44 -1.413229 2 N pz 68 -1.302307 3 O s
Vector 55 Occ=0.000000D+00 E= 7.300996D-02
MO Center= 4.0D-01, 3.1D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.323917 5 C py 157 3.034877 6 Cl s
192 -3.035656 7 Cl s 125 2.231766 5 C pz
229 -0.936981 8 Cl py 158 0.847875 6 Cl px
193 -0.798793 7 Cl px 123 0.682589 5 C px
230 -0.629726 8 Cl pz 195 0.543627 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.798987D-02
MO Center= 5.5D-01, -3.1D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.564786 5 C s 41 2.411670 2 N s
68 -1.937675 3 O s 42 -1.877470 2 N px
14 -1.800388 1 O s 157 -1.407550 6 Cl s
95 1.400007 4 O s 192 -1.403698 7 Cl s
227 -1.338657 8 Cl s 230 -1.168629 8 Cl pz
Vector 57 Occ=0.000000D+00 E= 8.388643D-02
MO Center= -6.9D-03, 1.3D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.150666 5 C px 68 -2.588626 3 O s
42 -2.075838 2 N px 227 -1.967564 8 Cl s
14 1.656550 1 O s 95 1.299101 4 O s
122 -1.131173 5 C s 228 1.122140 8 Cl px
125 -1.106214 5 C pz 157 1.100330 6 Cl s
Vector 58 Occ=0.000000D+00 E= 8.899425D-02
MO Center= 4.0D-01, 4.3D-01, -7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.749018 6 Cl s 192 -1.748532 7 Cl s
124 1.081022 5 C py 125 0.722535 5 C pz
229 0.633730 8 Cl py 154 0.538589 6 Cl px
190 0.524784 7 Cl py 158 -0.496349 6 Cl px
120 0.470897 5 C py 193 0.468875 7 Cl px
Vector 59 Occ=0.000000D+00 E= 8.953827D-02
MO Center= 1.0D-01, 6.2D-01, -9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.685473 2 N s 227 -6.394551 8 Cl s
123 4.895362 5 C px 125 -3.308188 5 C pz
122 3.158111 5 C s 95 -1.982425 4 O s
44 -1.231635 2 N pz 124 1.214367 5 C py
14 -1.176752 1 O s 42 1.076189 2 N px
Vector 60 Occ=0.000000D+00 E= 1.097855D-01
MO Center= 3.0D-01, 2.3D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.298697 5 C s 157 -12.534782 6 Cl s
192 -12.539395 7 Cl s 123 -6.843198 5 C px
194 3.994704 7 Cl py 160 -3.332587 6 Cl pz
41 -3.133102 2 N s 124 2.792343 5 C py
125 -2.064607 5 C pz 159 -2.028337 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.168973D-01
MO Center= -8.4D-02, 5.8D-01, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.406370 5 C py 157 3.223617 6 Cl s
192 -3.197638 7 Cl s 125 2.296293 5 C pz
193 -1.957939 7 Cl px 158 1.705165 6 Cl px
159 -1.502751 6 Cl py 195 -1.170525 7 Cl pz
123 0.696530 5 C px 229 0.667337 8 Cl py
Vector 62 Occ=0.000000D+00 E= 1.177062D-01
MO Center= 6.0D-01, 4.0D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.514660 5 C py 157 6.046904 6 Cl s
192 -5.681515 7 Cl s 125 4.528614 5 C pz
229 -2.106829 8 Cl py 160 1.822503 6 Cl pz
195 -1.481134 7 Cl pz 230 -1.387408 8 Cl pz
194 1.328176 7 Cl py 123 1.263593 5 C px
Vector 63 Occ=0.000000D+00 E= 1.178945D-01
MO Center= 1.3D-01, 1.9D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.866797 5 C s 227 -13.519874 8 Cl s
192 -8.834680 7 Cl s 157 -8.590354 6 Cl s
125 -5.431744 5 C pz 123 4.212224 5 C px
95 -4.066019 4 O s 228 3.958891 8 Cl px
41 3.696737 2 N s 124 2.987718 5 C py
Vector 64 Occ=0.000000D+00 E= 1.272845D-01
MO Center= -3.2D-01, -6.1D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.027140 5 C s 227 -6.805463 8 Cl s
68 -6.140367 3 O s 157 -5.915394 6 Cl s
192 -5.934977 7 Cl s 41 4.718003 2 N s
44 -3.584022 2 N pz 14 3.560344 1 O s
95 -3.095755 4 O s 43 2.921966 2 N py
Vector 65 Occ=0.000000D+00 E= 1.385306D-01
MO Center= -3.7D-01, -2.9D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.954315 6 Cl s 192 -6.974861 7 Cl s
124 5.372982 5 C py 125 3.613223 5 C pz
194 1.970160 7 Cl py 43 -1.827393 2 N py
158 1.678610 6 Cl px 160 1.388847 6 Cl pz
44 -1.226956 2 N pz 193 -1.127668 7 Cl px
Vector 66 Occ=0.000000D+00 E= 1.428722D-01
MO Center= 3.8D-01, 1.2D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.259614 5 C s 157 -8.472170 6 Cl s
192 -8.453641 7 Cl s 41 -4.672267 2 N s
227 -4.036079 8 Cl s 42 -3.962355 2 N px
68 -2.809708 3 O s 194 2.680124 7 Cl py
14 2.583737 1 O s 160 -2.157980 6 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.592302D-01
MO Center= -8.1D-01, -7.9D-02, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.520802 5 C px 227 -11.057257 8 Cl s
122 -8.716824 5 C s 157 7.944982 6 Cl s
192 7.937794 7 Cl s 125 -5.708824 5 C pz
41 5.077621 2 N s 95 3.341461 4 O s
160 3.224463 6 Cl pz 14 -2.794217 1 O s
Vector 68 Occ=0.000000D+00 E= 1.693430D-01
MO Center= -2.8D-01, -1.9D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -5.480796 7 Cl s 157 5.312711 6 Cl s
194 2.252253 7 Cl py 160 1.832611 6 Cl pz
124 1.489642 5 C py 158 1.093113 6 Cl px
43 0.927860 2 N py 125 0.899809 5 C pz
159 0.791847 6 Cl py 176 0.742648 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.698681D-01
MO Center= 1.5D-01, -7.5D-02, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.338762 2 N s 157 -6.254161 6 Cl s
192 -6.128081 7 Cl s 125 -5.398482 5 C pz
227 4.768216 8 Cl s 124 4.499228 5 C py
123 -4.380543 5 C px 122 4.056371 5 C s
95 -2.637182 4 O s 44 -2.094483 2 N pz
Vector 70 Occ=0.000000D+00 E= 1.899747D-01
MO Center= -3.3D-01, 3.8D-02, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 46.029014 5 C s 157 -14.688978 6 Cl s
192 -14.679433 7 Cl s 227 -13.679806 8 Cl s
41 -8.495136 2 N s 125 -4.161462 5 C pz
228 3.905008 8 Cl px 124 3.283711 5 C py
194 3.076318 7 Cl py 123 -2.407400 5 C px
Vector 71 Occ=0.000000D+00 E= 2.213656D-01
MO Center= -4.5D-01, -3.9D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.855790 5 C s 123 -19.188537 5 C px
157 -16.961536 6 Cl s 192 -16.978655 7 Cl s
227 12.768006 8 Cl s 41 -8.842791 2 N s
194 4.376038 7 Cl py 160 -3.755649 6 Cl pz
68 3.560742 3 O s 44 3.053741 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.424917D-01
MO Center= -7.2D-01, -7.9D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.602341 6 Cl s 192 -5.526924 7 Cl s
124 2.694958 5 C py 125 1.805512 5 C pz
194 1.721287 7 Cl py 160 1.629110 6 Cl pz
16 -1.526521 1 O py 43 1.093319 2 N py
17 -1.024462 1 O pz 70 0.808788 3 O py
Vector 73 Occ=0.000000D+00 E= 2.513131D-01
MO Center= -3.4D-01, -7.8D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.562387 5 C s 157 -18.316761 6 Cl s
192 -18.334445 7 Cl s 123 -12.380932 5 C px
41 -7.518575 2 N s 194 4.708285 7 Cl py
160 -3.896688 6 Cl pz 42 2.988780 2 N px
227 2.929985 8 Cl s 124 2.442535 5 C py
Vector 74 Occ=0.000000D+00 E= 2.539498D-01
MO Center= -7.0D-01, -4.1D-01, 8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 8.208653 6 Cl s 192 -8.191247 7 Cl s
124 7.396423 5 C py 125 5.009944 5 C pz
43 -2.494043 2 N py 70 1.920054 3 O py
194 1.815073 7 Cl py 44 -1.722629 2 N pz
160 1.626708 6 Cl pz 123 1.579665 5 C px
Vector 75 Occ=0.000000D+00 E= 2.566672D-01
MO Center= -2.2D-01, -6.6D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.419276 5 C s 227 -9.464215 8 Cl s
41 -8.610289 2 N s 42 -5.895370 2 N px
123 5.723341 5 C px 14 4.879943 1 O s
124 -2.961533 5 C py 43 2.752741 2 N py
125 2.498526 5 C pz 98 2.473257 4 O pz
Vector 76 Occ=0.000000D+00 E= 2.708003D-01
MO Center= 1.8D-01, -5.7D-01, 8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.799912 5 C s 227 -20.130545 8 Cl s
123 13.813165 5 C px 228 4.441478 8 Cl px
44 3.883987 2 N pz 125 -2.885293 5 C pz
71 -2.653099 3 O pz 42 -2.559489 2 N px
43 -2.085932 2 N py 96 -1.945095 4 O px
Vector 77 Occ=0.000000D+00 E= 2.869870D-01
MO Center= -7.8D-01, -8.0D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.434551 2 N s 95 -3.893755 4 O s
14 -2.678229 1 O s 42 1.928727 2 N px
37 -1.242889 2 N s 122 1.161828 5 C s
17 1.118431 1 O pz 10 1.001272 1 O s
44 -0.948406 2 N pz 123 0.924761 5 C px
Vector 78 Occ=0.000000D+00 E= 2.957633D-01
MO Center= 1.6D-02, -6.9D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.296300 5 C py 157 6.973957 6 Cl s
192 -6.904223 7 Cl s 125 4.899849 5 C pz
43 3.115517 2 N py 97 -2.923473 4 O py
44 2.090475 2 N pz 98 -1.963517 4 O pz
16 -1.547311 1 O py 70 -1.544421 3 O py
Vector 79 Occ=0.000000D+00 E= 3.048081D-01
MO Center= -5.1D-03, -3.7D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 41.890443 5 C s 41 -22.321620 2 N s
157 -16.808316 6 Cl s 192 -16.820456 7 Cl s
123 -10.017494 5 C px 68 5.674393 3 O s
44 4.481279 2 N pz 96 -4.338603 4 O px
95 4.300041 4 O s 194 4.294250 7 Cl py
Vector 80 Occ=0.000000D+00 E= 3.140058D-01
MO Center= -1.3D-01, -7.2D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.766695 5 C s 157 -13.011363 6 Cl s
192 -13.040900 7 Cl s 123 -6.212450 5 C px
68 -5.800211 3 O s 95 -4.614958 4 O s
42 -3.661876 2 N px 194 3.522222 7 Cl py
41 3.372523 2 N s 160 -3.071823 6 Cl pz
Vector 81 Occ=0.000000D+00 E= 3.260878D-01
MO Center= 3.1D-01, 4.8D-01, -8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.307944 5 C py 125 2.228550 5 C pz
194 -1.085832 7 Cl py 43 -1.061947 2 N py
229 -0.952183 8 Cl py 190 0.925459 7 Cl py
157 0.867123 6 Cl s 192 -0.868457 7 Cl s
159 -0.856432 6 Cl py 160 -0.847087 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.305735D-01
MO Center= -2.9D-01, -1.2D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.678351 4 O s 227 -7.668610 8 Cl s
44 5.958139 2 N pz 14 -4.430680 1 O s
123 4.353637 5 C px 68 4.178440 3 O s
125 -3.833423 5 C pz 43 -3.799883 2 N py
98 -3.330378 4 O pz 228 2.398884 8 Cl px
Vector 83 Occ=0.000000D+00 E= 3.408880D-01
MO Center= -1.1D-01, 4.3D-02, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.990380 5 C s 123 -12.982823 5 C px
157 -11.370751 6 Cl s 192 -11.374733 7 Cl s
68 -7.741534 3 O s 42 -5.908646 2 N px
227 5.732904 8 Cl s 41 -4.477205 2 N s
125 3.878007 5 C pz 160 -3.114340 6 Cl pz
Vector 84 Occ=0.000000D+00 E= 3.639234D-01
MO Center= -4.3D-01, -5.3D-01, 9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.045189 5 C s 157 -9.413463 6 Cl s
192 -9.416508 7 Cl s 95 -7.510943 4 O s
14 6.589093 1 O s 123 -4.808513 5 C px
41 -4.181567 2 N s 68 3.682769 3 O s
42 3.574676 2 N px 44 -3.266472 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.705173D-01
MO Center= -3.9D-01, 4.0D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.944497 6 Cl py 157 0.919883 6 Cl s
192 -0.885666 7 Cl s 195 -0.875153 7 Cl pz
190 0.854303 7 Cl py 191 0.777868 7 Cl pz
159 -0.753681 6 Cl py 154 0.539569 6 Cl px
97 0.530847 4 O py 156 0.431254 6 Cl pz
Vector 86 Occ=0.000000D+00 E= 3.965786D-01
MO Center= -4.8D-01, 2.8D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.666392 4 O s 41 -6.040778 2 N s
42 -4.766182 2 N px 122 3.373281 5 C s
68 -2.750943 3 O s 44 2.538433 2 N pz
96 -2.386975 4 O px 125 2.052443 5 C pz
227 -2.016089 8 Cl s 123 1.822924 5 C px
Vector 87 Occ=0.000000D+00 E= 3.985356D-01
MO Center= 1.9D-01, -1.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.858193 5 C px 227 -8.879362 8 Cl s
95 7.277809 4 O s 68 -6.181730 3 O s
42 -6.106424 2 N px 14 4.359276 1 O s
157 3.606924 6 Cl s 192 3.613417 7 Cl s
125 -2.824326 5 C pz 118 -2.485226 5 C s
Vector 88 Occ=0.000000D+00 E= 4.062927D-01
MO Center= 1.2D-01, 5.1D-01, -7.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.036370 5 C py 190 1.446761 7 Cl py
121 1.364421 5 C pz 154 1.269057 6 Cl px
43 1.101775 2 N py 156 1.057317 6 Cl pz
141 0.977111 6 Cl s 176 -0.978206 7 Cl s
189 -0.884304 7 Cl px 44 0.747519 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.195743D-01
MO Center= 1.4D+00, 2.0D-01, -6.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.188844 8 Cl s 123 -7.307795 5 C px
41 -3.608156 2 N s 125 2.348732 5 C pz
14 -2.232646 1 O s 98 2.175183 4 O pz
192 -1.963521 7 Cl s 157 -1.931192 6 Cl s
122 -1.856095 5 C s 95 1.686050 4 O s
Vector 90 Occ=0.000000D+00 E= 4.197784D-01
MO Center= 4.8D-02, 4.0D-01, -6.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.147483 5 C py 43 1.102944 2 N py
189 0.988761 7 Cl px 44 0.776639 2 N pz
154 -0.765520 6 Cl px 225 0.759690 8 Cl py
156 0.720117 6 Cl pz 193 -0.671671 7 Cl px
125 -0.663444 5 C pz 158 0.663116 6 Cl px
Vector 91 Occ=0.000000D+00 E= 4.225533D-01
MO Center= 9.7D-01, 4.2D-01, -9.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.373104 8 Cl py 229 -1.306688 8 Cl py
193 1.031540 7 Cl px 226 0.919728 8 Cl pz
230 -0.875605 8 Cl pz 189 -0.829832 7 Cl px
158 -0.797344 6 Cl px 154 0.706669 6 Cl px
159 0.640550 6 Cl py 160 0.550285 6 Cl pz
Vector 92 Occ=0.000000D+00 E= 4.231395D-01
MO Center= -1.7D-01, 3.2D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.599684 4 O s 14 -5.018485 1 O s
44 4.546005 2 N pz 41 -3.229980 2 N s
43 -2.858737 2 N py 122 2.642760 5 C s
68 2.336941 3 O s 96 -1.917251 4 O px
121 -1.556690 5 C pz 123 -1.339485 5 C px
Vector 93 Occ=0.000000D+00 E= 4.291866D-01
MO Center= 1.1D-01, -1.1D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -12.364912 8 Cl s 123 11.305007 5 C px
14 8.399906 1 O s 42 -7.349261 2 N px
68 -5.867701 3 O s 157 4.897778 6 Cl s
192 4.906724 7 Cl s 95 4.598691 4 O s
43 2.272339 2 N py 71 -2.218910 3 O pz
Vector 94 Occ=0.000000D+00 E= 4.320397D-01
MO Center= -8.3D-02, 5.9D-01, -8.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.318854 5 C py 156 -1.317873 6 Cl pz
190 -1.102760 7 Cl py 191 1.020133 7 Cl pz
195 -1.018010 7 Cl pz 125 0.881107 5 C pz
159 -0.860320 6 Cl py 120 -0.852137 5 C py
160 0.736250 6 Cl pz 155 0.657893 6 Cl py
Vector 95 Occ=0.000000D+00 E= 4.430908D-01
MO Center= 8.9D-01, 1.9D-01, -5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 34.814749 5 C s 157 -13.832992 6 Cl s
192 -13.831762 7 Cl s 95 -8.973432 4 O s
123 -7.614668 5 C px 14 5.449582 1 O s
227 -3.977684 8 Cl s 44 -3.838094 2 N pz
41 -3.187064 2 N s 68 -3.117471 3 O s
Vector 96 Occ=0.000000D+00 E= 4.538520D-01
MO Center= 4.3D-01, 3.5D-01, -6.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.184976 2 N py 70 -0.846456 3 O py
44 0.791670 2 N pz 97 -0.661854 4 O py
71 -0.572358 3 O pz 98 -0.443890 4 O pz
238 0.436927 8 Cl d 0 16 -0.347281 1 O py
156 -0.345670 6 Cl pz 225 0.328935 8 Cl py
Vector 97 Occ=0.000000D+00 E= 4.633564D-01
MO Center= -1.6D-01, -1.6D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.130868 1 O s 122 7.372559 5 C s
68 -4.799298 3 O s 125 4.769403 5 C pz
41 -4.500257 2 N s 95 -3.772201 4 O s
42 -3.274353 2 N px 44 -3.275043 2 N pz
43 2.865019 2 N py 123 -2.665678 5 C px
Vector 98 Occ=0.000000D+00 E= 4.672036D-01
MO Center= -3.7D-01, 3.4D-02, 6.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 39.549790 5 C s 157 -18.032961 6 Cl s
192 -18.042286 7 Cl s 123 -10.301388 5 C px
68 -10.079824 3 O s 14 6.409500 1 O s
41 -5.652050 2 N s 42 -5.126655 2 N px
95 -4.442039 4 O s 44 -4.384770 2 N pz
Vector 99 Occ=0.000000D+00 E= 4.748229D-01
MO Center= 7.7D-02, 5.1D-01, -7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.671721 8 Cl py 156 0.601659 6 Cl pz
191 -0.473696 7 Cl pz 192 -0.455084 7 Cl s
226 0.456291 8 Cl pz 189 0.425533 7 Cl px
195 0.403567 7 Cl pz 203 0.400100 7 Cl d 0
154 -0.389058 6 Cl px 157 0.388271 6 Cl s
Vector 100 Occ=0.000000D+00 E= 4.772433D-01
MO Center= 7.1D-01, 1.7D-01, -4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.245710 3 O s 14 -6.377918 1 O s
227 5.302206 8 Cl s 122 -4.435672 5 C s
42 4.177152 2 N px 123 -3.222502 5 C px
44 3.200984 2 N pz 43 -3.001230 2 N py
95 1.168475 4 O s 69 1.126770 3 O px
Vector 101 Occ=0.000000D+00 E= 5.267785D-01
MO Center= -2.1D-01, 3.8D-01, -5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.126061 5 C s 157 -10.524644 6 Cl s
192 -10.497328 7 Cl s 41 -9.895204 2 N s
123 -8.630432 5 C px 95 -3.128394 4 O s
227 3.046581 8 Cl s 98 2.809495 4 O pz
194 2.523680 7 Cl py 160 -2.255286 6 Cl pz
Vector 102 Occ=0.000000D+00 E= 5.323356D-01
MO Center= -3.3D-01, 1.2D-01, -8.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.474171 5 C s 123 -8.407481 5 C px
157 -7.183551 6 Cl s 192 -7.182456 7 Cl s
95 -6.036731 4 O s 227 5.149007 8 Cl s
14 5.029662 1 O s 68 -4.604441 3 O s
41 -3.637912 2 N s 44 -1.883779 2 N pz
Vector 103 Occ=0.000000D+00 E= 5.343425D-01
MO Center= 8.2D-02, 4.1D-01, -6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.340383 7 Cl s 157 6.281365 6 Cl s
124 4.566478 5 C py 125 3.069993 5 C pz
120 1.704670 5 C py 160 1.401018 6 Cl pz
155 1.387170 6 Cl py 194 1.380074 7 Cl py
191 1.293082 7 Cl pz 121 1.148626 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.942482D-01
MO Center= 4.4D-01, -1.2D-01, 4.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.997635 5 C s 41 -13.280466 2 N s
157 -5.409074 6 Cl s 192 -5.410993 7 Cl s
68 4.054410 3 O s 96 -4.010593 4 O px
98 3.930561 4 O pz 95 3.722467 4 O s
227 -3.373195 8 Cl s 44 2.645498 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.315241D-01
MO Center= 3.4D-01, 5.0D-01, -8.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.212446 7 Cl px 154 -1.051730 6 Cl px
225 -1.055467 8 Cl py 193 -0.776683 7 Cl px
157 -0.771904 6 Cl s 192 0.768956 7 Cl s
229 0.747133 8 Cl py 226 -0.708915 8 Cl pz
155 0.664488 6 Cl py 159 -0.590312 6 Cl py
Vector 106 Occ=0.000000D+00 E= 6.461319D-01
MO Center= -2.1D-02, 4.4D-01, -6.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.143060 6 Cl s 192 -4.132162 7 Cl s
124 1.396589 5 C py 190 1.140217 7 Cl py
120 1.109777 5 C py 194 1.003982 7 Cl py
125 0.936631 5 C pz 156 0.882937 6 Cl pz
160 0.847734 6 Cl pz 121 0.744558 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.596206D-01
MO Center= 6.6D-01, 4.1D-01, -8.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.179206 5 C s 157 -13.572825 6 Cl s
192 -13.576895 7 Cl s 123 -10.589370 5 C px
41 -7.932065 2 N s 227 7.599723 8 Cl s
194 3.200155 7 Cl py 98 3.139564 4 O pz
160 -2.611044 6 Cl pz 96 -2.508350 4 O px
Vector 108 Occ=0.000000D+00 E= 6.857422D-01
MO Center= 1.7D-01, 3.7D-01, -6.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.909049 8 Cl s 123 -5.257095 5 C px
41 -2.857666 2 N s 157 -2.010056 6 Cl s
192 -2.012027 7 Cl s 125 1.928174 5 C pz
14 1.388791 1 O s 68 -1.366514 3 O s
122 1.327661 5 C s 37 1.292095 2 N s
Vector 109 Occ=0.000000D+00 E= 7.284733D-01
MO Center= 2.5D-01, -6.1D-02, 1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.377335 8 Cl s 123 -5.253785 5 C px
122 -3.526649 5 C s 95 2.895238 4 O s
118 -2.817219 5 C s 14 -2.592107 1 O s
157 -1.964979 6 Cl s 192 -1.962599 7 Cl s
40 1.933066 2 N pz 68 1.911239 3 O s
Vector 110 Occ=0.000000D+00 E= 7.353645D-01
MO Center= -6.4D-01, -6.7D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.601435 6 Cl s 192 -3.616270 7 Cl s
124 3.090531 5 C py 125 2.075308 5 C pz
39 1.687711 2 N py 40 1.135342 2 N pz
43 -1.104059 2 N py 120 0.804555 5 C py
158 0.743772 6 Cl px 44 -0.738469 2 N pz
Vector 111 Occ=0.000000D+00 E= 8.057707D-01
MO Center= 1.6D-01, 7.6D-02, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.501787 5 C py 121 1.677684 5 C pz
141 1.196254 6 Cl s 176 -1.197019 7 Cl s
124 -1.016832 5 C py 157 -0.857794 6 Cl s
192 0.853633 7 Cl s 125 -0.680269 5 C pz
191 -0.665127 7 Cl pz 225 -0.665373 8 Cl py
Vector 112 Occ=0.000000D+00 E= 8.402804D-01
MO Center= -5.1D-01, -1.9D-01, 4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.961600 2 N s 68 -4.418782 3 O s
38 -3.081009 2 N px 227 -2.921015 8 Cl s
123 2.491462 5 C px 121 2.381673 5 C pz
125 -2.075577 5 C pz 14 -1.949913 1 O s
40 1.724778 2 N pz 120 -1.661044 5 C py
Vector 113 Occ=0.000000D+00 E= 8.790598D-01
MO Center= -6.2D-01, -6.6D-01, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.763608 6 Cl s 192 -3.669762 7 Cl s
124 2.040130 5 C py 125 1.368589 5 C pz
194 0.876137 7 Cl py 120 0.783108 5 C py
160 0.738984 6 Cl pz 190 0.583331 7 Cl py
158 0.572021 6 Cl px 121 0.524242 5 C pz
Vector 114 Occ=0.000000D+00 E= 8.808819D-01
MO Center= -5.7D-01, -4.6D-01, 8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.544756 5 C s 41 -10.472849 2 N s
192 -7.290224 7 Cl s 157 -7.241323 6 Cl s
123 -4.703107 5 C px 37 4.046680 2 N s
44 2.963748 2 N pz 118 -2.397085 5 C s
42 -2.147573 2 N px 68 1.805527 3 O s
Vector 115 Occ=0.000000D+00 E= 8.965477D-01
MO Center= -4.2D-01, -2.7D-01, 5.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.935503 5 C s 157 -7.076467 6 Cl s
192 -7.070359 7 Cl s 95 -6.716220 4 O s
123 -5.091445 5 C px 68 4.601900 3 O s
38 3.748361 2 N px 121 3.340716 5 C pz
64 2.368256 3 O s 42 2.264826 2 N px
Vector 116 Occ=0.000000D+00 E= 9.124946D-01
MO Center= 2.6D-01, -4.3D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -5.716189 5 C s 95 5.572933 4 O s
37 4.762668 2 N s 122 -3.843851 5 C s
14 -3.236633 1 O s 10 -3.115312 1 O s
98 -3.083671 4 O pz 119 -2.970324 5 C px
40 2.778004 2 N pz 44 2.254913 2 N pz
Vector 117 Occ=0.000000D+00 E= 9.698737D-01
MO Center= -7.0D-02, -5.1D-01, 7.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.663905 5 C s 95 -5.580622 4 O s
227 -3.931547 8 Cl s 157 -3.155429 6 Cl s
192 -3.152629 7 Cl s 14 1.907729 1 O s
38 1.617191 2 N px 44 -1.463700 2 N pz
228 1.304935 8 Cl px 64 1.273221 3 O s
Vector 118 Occ=0.000000D+00 E= 9.760870D-01
MO Center= -6.9D-02, -7.0D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.235847 5 C s 157 -4.377572 6 Cl s
192 -4.382500 7 Cl s 41 -3.001688 2 N s
123 -2.613749 5 C px 95 2.321354 4 O s
38 -2.233084 2 N px 96 -1.988065 4 O px
118 -1.615705 5 C s 64 -1.392115 3 O s
Vector 119 Occ=0.000000D+00 E= 1.008949D+00
MO Center= 6.7D-02, -4.3D-01, 6.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.413412 5 C py 192 -1.904244 7 Cl s
157 1.889280 6 Cl s 125 1.615164 5 C pz
97 -1.404700 4 O py 98 -0.957388 4 O pz
120 0.826221 5 C py 131 0.617834 5 C d -2
121 0.558781 5 C pz 93 0.545770 4 O py
Vector 120 Occ=0.000000D+00 E= 1.011312D+00
MO Center= 1.4D-01, -1.9D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.556679 2 N s 95 3.505634 4 O s
41 -3.132007 2 N s 14 -2.691610 1 O s
122 -2.089947 5 C s 10 -1.971514 1 O s
94 -1.692284 4 O pz 157 1.689664 6 Cl s
98 1.675855 4 O pz 192 1.674421 7 Cl s
Vector 121 Occ=0.000000D+00 E= 1.014308D+00
MO Center= -9.9D-01, -6.6D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.043871 5 C py 157 1.767878 6 Cl s
192 -1.770994 7 Cl s 125 1.369510 5 C pz
66 -1.098302 3 O py 12 0.874095 1 O py
70 0.789312 3 O py 67 -0.735683 3 O pz
141 0.681923 6 Cl s 176 -0.680742 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.057010D+00
MO Center= -1.3D-01, -6.9D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.149746 1 O py 157 1.044889 6 Cl s
192 -1.042826 7 Cl s 16 -0.972400 1 O py
43 0.944949 2 N py 13 0.777100 1 O pz
17 -0.650642 1 O pz 44 0.638800 2 N pz
140 0.551471 6 Cl s 175 -0.550424 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.070010D+00
MO Center= -7.1D-01, -3.9D-01, 8.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.014067 5 C s 37 7.471782 2 N s
68 -6.481676 3 O s 118 5.532768 5 C s
98 3.947362 4 O pz 64 -3.628904 3 O s
157 -3.362569 6 Cl s 192 -3.364435 7 Cl s
42 -3.284071 2 N px 38 -3.184791 2 N px
Vector 124 Occ=0.000000D+00 E= 1.084929D+00
MO Center= -9.0D-01, -9.1D-01, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.831883 3 O s 122 -7.031271 5 C s
95 5.968187 4 O s 14 -4.626906 1 O s
38 4.387461 2 N px 41 -4.013034 2 N s
44 3.969432 2 N pz 64 3.466736 3 O s
157 3.316011 6 Cl s 192 3.325257 7 Cl s
Vector 125 Occ=0.000000D+00 E= 1.090947D+00
MO Center= -6.9D-01, -5.8D-01, 1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.373985 2 N py 66 0.950449 3 O py
16 -0.910777 1 O py 12 0.885672 1 O py
44 0.888359 2 N pz 70 -0.872793 3 O py
176 0.877148 7 Cl s 141 -0.866910 6 Cl s
124 -0.685671 5 C py 67 0.627879 3 O pz
Vector 126 Occ=0.000000D+00 E= 1.096999D+00
MO Center= -4.0D-01, -7.9D-01, 1.3D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.574806 5 C s 14 8.352665 1 O s
41 -6.835273 2 N s 157 -6.432446 6 Cl s
192 -6.448552 7 Cl s 68 -4.658770 3 O s
118 -4.593342 5 C s 40 -4.352909 2 N pz
10 4.215558 1 O s 123 -4.163853 5 C px
Vector 127 Occ=0.000000D+00 E= 1.104194D+00
MO Center= -7.7D-01, 1.3D-01, 3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.653973 6 Cl s 192 -2.605349 7 Cl s
141 -1.849403 6 Cl s 176 1.840615 7 Cl s
140 1.447921 6 Cl s 175 -1.444979 7 Cl s
194 1.192015 7 Cl py 160 1.005534 6 Cl pz
124 0.914867 5 C py 66 -0.813287 3 O py
Vector 128 Occ=0.000000D+00 E= 1.132943D+00
MO Center= -3.3D-01, -3.7D-01, 6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.354670 5 C s 95 -4.647208 4 O s
37 4.575252 2 N s 118 4.446198 5 C s
157 -3.923688 6 Cl s 192 -3.920881 7 Cl s
227 -3.320276 8 Cl s 14 -2.628522 1 O s
121 2.623948 5 C pz 91 -2.565441 4 O s
Vector 129 Occ=0.000000D+00 E= 1.164620D+00
MO Center= -4.6D-01, -2.4D-01, 4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.640120 8 Cl s 123 -7.282472 5 C px
95 -6.778064 4 O s 42 5.342565 2 N px
118 5.112673 5 C s 157 -3.717881 6 Cl s
192 -3.725021 7 Cl s 14 -3.415201 1 O s
68 2.860331 3 O s 37 2.499258 2 N s
Vector 130 Occ=0.000000D+00 E= 1.197462D+00
MO Center= 9.7D-02, -6.9D-01, 1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.853709 5 C py 157 2.807853 6 Cl s
192 -2.802162 7 Cl s 125 1.916023 5 C pz
93 1.811715 4 O py 97 -1.702361 4 O py
43 1.251859 2 N py 94 1.214994 4 O pz
98 -1.144158 4 O pz 44 0.847056 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.200572D+00
MO Center= -9.4D-02, 6.0D-02, -6.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.736450 5 C s 123 -5.355760 5 C px
118 3.806506 5 C s 157 -3.385753 6 Cl s
192 -3.394696 7 Cl s 14 3.314102 1 O s
227 2.716740 8 Cl s 141 -2.511039 6 Cl s
176 -2.509488 7 Cl s 68 -2.332180 3 O s
Vector 132 Occ=0.000000D+00 E= 1.231822D+00
MO Center= 7.9D-01, -3.1D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.447018 5 C s 41 -7.235782 2 N s
157 -5.776254 6 Cl s 192 -5.785642 7 Cl s
211 -3.884369 8 Cl s 123 -3.300000 5 C px
42 -2.911267 2 N px 14 2.806067 1 O s
38 2.599249 2 N px 118 2.178587 5 C s
Vector 133 Occ=0.000000D+00 E= 1.256016D+00
MO Center= -1.0D-01, 2.4D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 4.339392 5 C py 141 4.324152 6 Cl s
176 -4.323620 7 Cl s 121 2.912845 5 C pz
157 -2.487728 6 Cl s 192 2.466783 7 Cl s
124 -1.999019 5 C py 190 1.581503 7 Cl py
125 -1.339210 5 C pz 140 -1.232245 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.272336D+00
MO Center= 4.2D-01, -5.9D-02, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.550893 5 C s 211 4.285790 8 Cl s
119 -3.749385 5 C px 227 -3.312587 8 Cl s
95 -2.940167 4 O s 38 2.631365 2 N px
92 2.273823 4 O px 157 -2.046279 6 Cl s
192 -2.044411 7 Cl s 91 -1.991821 4 O s
Vector 135 Occ=0.000000D+00 E= 1.300490D+00
MO Center= 8.2D-02, -4.0D-02, 3.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.668380 5 C s 14 5.946242 1 O s
157 -5.166784 6 Cl s 192 -5.172646 7 Cl s
41 -4.450275 2 N s 68 -4.437976 3 O s
141 -3.611327 6 Cl s 176 -3.615539 7 Cl s
123 -3.094466 5 C px 119 -3.058000 5 C px
Vector 136 Occ=0.000000D+00 E= 1.422204D+00
MO Center= -2.5D-01, -9.5D-01, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.145268 5 C s 37 -4.597691 2 N s
157 -3.705450 6 Cl s 192 -3.708560 7 Cl s
118 3.541943 5 C s 121 2.436040 5 C pz
98 2.283183 4 O pz 14 2.266161 1 O s
40 2.251305 2 N pz 41 -2.260386 2 N s
Vector 137 Occ=0.000000D+00 E= 1.471525D+00
MO Center= -1.3D+00, -8.4D-01, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -0.751758 7 Cl s 157 0.690923 6 Cl s
79 -0.620656 3 O d 0 23 -0.459419 1 O d -2
124 0.345598 5 C py 26 0.332696 1 O d 1
81 -0.310899 3 O d 2 78 -0.304532 3 O d -1
120 -0.278420 5 C py 141 -0.263090 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.474640D+00
MO Center= -6.2D-01, -3.4D-01, 7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.444913 5 C s 41 -3.719180 2 N s
157 -3.265100 6 Cl s 192 -3.247364 7 Cl s
37 -2.045030 2 N s 123 -1.631488 5 C px
10 1.619963 1 O s 68 1.520132 3 O s
119 -1.353334 5 C px 64 -1.189497 3 O s
Vector 139 Occ=0.000000D+00 E= 1.502590D+00
MO Center= -5.7D-01, -8.9D-01, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.353010 6 Cl s 192 -1.340390 7 Cl s
120 1.328204 5 C py 124 1.092607 5 C py
141 1.010762 6 Cl s 176 -1.007378 7 Cl s
121 0.892684 5 C pz 125 0.732053 5 C pz
97 -0.564440 4 O py 190 0.542319 7 Cl py
Vector 140 Occ=0.000000D+00 E= 1.517879D+00
MO Center= -1.3D+00, -9.8D-01, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.311074 3 O s 41 -4.678511 2 N s
64 -4.446953 3 O s 10 -4.259924 1 O s
37 4.127792 2 N s 14 3.887660 1 O s
95 -3.161969 4 O s 122 2.516219 5 C s
42 2.365187 2 N px 227 -1.973901 8 Cl s
Vector 141 Occ=0.000000D+00 E= 1.609782D+00
MO Center= -1.5D-01, -5.8D-01, 9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.209156 4 O s 122 -3.783884 5 C s
41 -3.157476 2 N s 91 -2.750523 4 O s
123 2.743528 5 C px 37 2.645603 2 N s
44 2.294967 2 N pz 64 -2.214321 3 O s
157 2.221127 6 Cl s 192 2.223827 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.653120D+00
MO Center= -9.1D-01, -1.0D+00, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.872083 1 O s 68 -8.482611 3 O s
122 4.344207 5 C s 44 -3.763047 2 N pz
42 -3.702542 2 N px 10 -3.599488 1 O s
64 3.320802 3 O s 43 3.281546 2 N py
95 -2.851656 4 O s 227 -2.804113 8 Cl s
Vector 143 Occ=0.000000D+00 E= 1.718486D+00
MO Center= -7.5D-01, -6.4D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.016576 1 O s 40 -3.713470 2 N pz
64 -3.373179 3 O s 39 3.070494 2 N py
38 -2.836185 2 N px 37 -2.442857 2 N s
118 1.608547 5 C s 95 -1.529983 4 O s
13 -1.475032 1 O pz 94 1.211504 4 O pz
Vector 144 Occ=0.000000D+00 E= 1.745584D+00
MO Center= -7.7D-01, -6.6D-01, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.030331 5 C s 41 -2.879652 2 N s
157 -2.178239 6 Cl s 192 -2.177191 7 Cl s
40 -1.876639 2 N pz 123 -1.744856 5 C px
10 1.383474 1 O s 64 -1.389925 3 O s
68 1.368608 3 O s 39 1.287627 2 N py
Vector 145 Occ=0.000000D+00 E= 1.777617D+00
MO Center= -4.6D-01, -8.3D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.817103 5 C s 91 -5.013497 4 O s
118 3.797681 5 C s 38 3.755833 2 N px
95 -3.055678 4 O s 64 2.435750 3 O s
157 -2.439610 6 Cl s 192 -2.447481 7 Cl s
121 2.356243 5 C pz 37 -1.833248 2 N s
Vector 146 Occ=0.000000D+00 E= 1.798066D+00
MO Center= 1.4D-01, -4.1D-01, 5.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.109884 4 O py 124 0.962117 5 C py
120 -0.922559 5 C py 133 -0.825365 5 C d 0
157 0.827680 6 Cl s 192 -0.799327 7 Cl s
94 0.736817 4 O pz 125 0.654593 5 C pz
106 -0.645661 4 O d 0 121 -0.636610 5 C pz
Vector 147 Occ=0.000000D+00 E= 1.866882D+00
MO Center= -5.3D-01, -9.2D-01, 1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.841036 5 C s 37 4.725378 2 N s
41 -3.783836 2 N s 157 -2.345204 6 Cl s
192 -2.350387 7 Cl s 10 -2.163751 1 O s
14 1.872962 1 O s 123 -1.389796 5 C px
64 -1.354439 3 O s 42 -1.142737 2 N px
Vector 148 Occ=0.000000D+00 E= 1.870707D+00
MO Center= -5.4D-01, -6.9D-01, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.017435 2 N py 157 0.953785 6 Cl s
192 -0.942593 7 Cl s 124 0.924538 5 C py
40 0.683700 2 N pz 125 0.619051 5 C pz
104 0.546402 4 O d -2 66 -0.526819 3 O py
77 -0.509312 3 O d -2 120 0.506183 5 C py
Vector 149 Occ=0.000000D+00 E= 2.106031D+00
MO Center= -6.6D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.735190 2 N d 0 50 -0.633087 2 N d -2
12 -0.583842 1 O py 124 0.537632 5 C py
25 0.501387 1 O d 0 157 0.479656 6 Cl s
39 0.473117 2 N py 192 -0.471675 7 Cl s
27 0.460556 1 O d 2 79 -0.459874 3 O d 0
Vector 150 Occ=0.000000D+00 E= 2.139299D+00
MO Center= 2.8D-01, -3.9D-01, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.517488 5 C s 95 -2.934736 4 O s
118 2.686483 5 C s 94 2.641128 4 O pz
157 -2.551419 6 Cl s 192 -2.554140 7 Cl s
121 2.082139 5 C pz 38 -1.810434 2 N px
41 1.792576 2 N s 93 -1.667942 4 O py
Vector 151 Occ=0.000000D+00 E= 2.219965D+00
MO Center= -9.6D-02, 4.8D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.116589 6 Cl py 149 -1.000480 6 Cl py
186 0.994226 7 Cl px 183 -0.922856 7 Cl px
188 0.803175 7 Cl pz 189 -0.753559 7 Cl px
155 -0.737040 6 Cl py 185 -0.727289 7 Cl pz
151 -0.693087 6 Cl px 148 0.662496 6 Cl px
Vector 152 Occ=0.000000D+00 E= 2.221312D+00
MO Center= 5.9D-01, 2.7D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.136735 8 Cl py 219 1.047852 8 Cl py
188 -0.838308 7 Cl pz 225 0.770286 8 Cl py
185 0.760749 7 Cl pz 223 -0.761798 8 Cl pz
152 -0.716796 6 Cl py 220 0.702198 8 Cl pz
149 0.633143 6 Cl py 151 -0.610681 6 Cl px
Vector 153 Occ=0.000000D+00 E= 2.241025D+00
MO Center= 5.9D-01, 3.5D-01, -7.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.247497 5 C s 41 -2.585299 2 N s
91 -2.083780 4 O s 227 -2.080312 8 Cl s
37 2.024462 2 N s 68 1.651693 3 O s
38 1.415795 2 N px 92 1.229028 4 O px
157 -1.169681 6 Cl s 192 -1.168928 7 Cl s
Vector 154 Occ=0.000000D+00 E= 2.247559D+00
MO Center= 6.3D-01, 1.9D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.621904 4 O s 37 -2.136002 2 N s
95 1.258960 4 O s 14 -1.190547 1 O s
223 -1.074555 8 Cl pz 92 -1.023612 4 O px
220 0.982710 8 Cl pz 122 -0.866630 5 C s
118 -0.851115 5 C s 41 0.771150 2 N s
Vector 155 Occ=0.000000D+00 E= 2.253477D+00
MO Center= 7.9D-02, 1.2D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.900129 5 C s 91 -4.250385 4 O s
37 3.831262 2 N s 157 -3.461853 6 Cl s
192 -3.452741 7 Cl s 92 1.861077 4 O px
95 -1.776777 4 O s 123 -1.734855 5 C px
118 1.573608 5 C s 41 -1.551271 2 N s
Vector 156 Occ=0.000000D+00 E= 2.254549D+00
MO Center= -4.5D-01, -3.5D-01, 6.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.670121 2 N d -2 54 0.652910 2 N d 2
53 -0.649106 2 N d 1 77 0.618476 3 O d -2
52 0.602307 2 N d 0 25 0.591257 1 O d 0
66 0.578584 3 O py 222 0.566243 8 Cl py
219 -0.516731 8 Cl py 80 -0.470012 3 O d 1
Vector 157 Occ=0.000000D+00 E= 2.275873D+00
MO Center= 5.4D-01, 3.6D-01, -7.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.671457 6 Cl px 222 -0.665449 8 Cl py
186 -0.623993 7 Cl px 219 0.613474 8 Cl py
148 -0.600940 6 Cl px 183 0.563560 7 Cl px
223 -0.447349 8 Cl pz 220 0.412407 8 Cl pz
165 0.379159 6 Cl d 2 231 0.345626 8 Cl d -2
Vector 158 Occ=0.000000D+00 E= 2.300402D+00
MO Center= -1.8D-01, 4.1D-01, -5.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -2.590791 8 Cl s 37 2.504216 2 N s
91 -2.501315 4 O s 123 2.344810 5 C px
122 1.779096 5 C s 64 -1.505762 3 O s
118 0.998051 5 C s 92 0.942230 4 O px
125 -0.879324 5 C pz 186 0.805484 7 Cl px
Vector 159 Occ=0.000000D+00 E= 2.338727D+00
MO Center= -2.7D-01, 6.3D-01, -8.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.935169 6 Cl pz 187 0.886448 7 Cl py
150 -0.747842 6 Cl pz 120 0.731824 5 C py
184 -0.697546 7 Cl py 121 0.490212 5 C pz
141 0.475713 6 Cl s 176 -0.476298 7 Cl s
161 0.455855 6 Cl d -2 156 -0.423285 6 Cl pz
Vector 160 Occ=0.000000D+00 E= 2.339290D+00
MO Center= 7.5D-01, 4.2D-01, -8.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.612864 8 Cl d 0 199 0.416690 7 Cl d 1
157 0.407782 6 Cl s 192 -0.409717 7 Cl s
238 -0.404674 8 Cl d 0 164 -0.393862 6 Cl d 1
235 0.346091 8 Cl d 2 196 0.308673 7 Cl d -2
232 0.292275 8 Cl d -1 204 -0.273230 7 Cl d 1
Vector 161 Occ=0.000000D+00 E= 2.353959D+00
MO Center= 1.3D+00, 3.2D-01, -8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.802288 5 C s 123 -1.513042 5 C px
157 -1.276506 6 Cl s 192 -1.280863 7 Cl s
227 1.048653 8 Cl s 232 -0.739588 8 Cl d -1
37 0.669274 2 N s 64 -0.576582 3 O s
237 0.493182 8 Cl d -1 231 -0.411751 8 Cl d -2
Vector 162 Occ=0.000000D+00 E= 2.357366D+00
MO Center= -1.9D-01, 5.5D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.173410 6 Cl pz 187 1.068907 7 Cl py
192 0.992096 7 Cl s 157 -0.954234 6 Cl s
150 -0.911331 6 Cl pz 184 -0.794573 7 Cl py
124 -0.719030 5 C py 120 0.673678 5 C py
156 -0.581856 6 Cl pz 176 -0.552918 7 Cl s
Vector 163 Occ=0.000000D+00 E= 2.357952D+00
MO Center= 5.1D-02, 4.3D-01, -6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.443783 5 C s 157 -1.398659 6 Cl s
192 -1.368595 7 Cl s 38 -1.028506 2 N px
95 -0.864744 4 O s 123 -0.850900 5 C px
10 0.805028 1 O s 188 -0.781526 7 Cl pz
94 0.749788 4 O pz 152 0.707652 6 Cl py
Vector 164 Occ=0.000000D+00 E= 2.382254D+00
MO Center= 3.0D-02, 1.6D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.207607 5 C s 64 2.207577 3 O s
37 -1.659393 2 N s 38 1.642666 2 N px
41 -1.564915 2 N s 192 -1.217475 7 Cl s
10 1.205543 1 O s 157 -1.211011 6 Cl s
65 1.058243 3 O px 91 -1.036663 4 O s
Vector 165 Occ=0.000000D+00 E= 2.401486D+00
MO Center= 3.7D-01, 2.7D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.335942 6 Cl s 192 -1.334008 7 Cl s
124 1.123211 5 C py 152 -0.767701 6 Cl py
125 0.753464 5 C pz 188 -0.753039 7 Cl pz
151 -0.581722 6 Cl px 185 0.581310 7 Cl pz
149 0.557836 6 Cl py 141 -0.547030 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.442404D+00
MO Center= 5.0D-02, 1.7D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.302966 5 C s 157 -7.186063 6 Cl s
192 -7.183721 7 Cl s 41 -6.166150 2 N s
123 -5.917959 5 C px 37 3.389770 2 N s
91 -2.600192 4 O s 227 2.563533 8 Cl s
95 -2.085992 4 O s 64 -2.044786 3 O s
Vector 167 Occ=0.000000D+00 E= 2.450839D+00
MO Center= 3.2D-01, 4.2D-01, -7.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.107833 5 C s 227 -3.651692 8 Cl s
91 2.064819 4 O s 123 1.776384 5 C px
157 -1.419945 6 Cl s 192 -1.420033 7 Cl s
118 -1.325248 5 C s 95 1.243536 4 O s
125 -1.200407 5 C pz 41 1.186240 2 N s
Vector 168 Occ=0.000000D+00 E= 2.475836D+00
MO Center= -1.1D-01, 5.4D-01, -7.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.628735 6 Cl px 133 0.625404 5 C d 0
163 -0.573875 6 Cl d 0 202 0.572776 7 Cl d -1
197 -0.568219 7 Cl d -1 168 0.559482 6 Cl d 0
186 0.557281 7 Cl px 222 0.548909 8 Cl py
124 -0.487500 5 C py 148 0.450071 6 Cl px
Vector 169 Occ=0.000000D+00 E= 2.499545D+00
MO Center= -4.9D-01, -1.3D-01, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.499675 3 O s 68 3.621701 3 O s
38 2.995387 2 N px 65 2.711640 3 O px
37 -2.522298 2 N s 10 -2.420549 1 O s
14 -2.365570 1 O s 40 1.907427 2 N pz
39 -1.891596 2 N py 44 1.495476 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.517691D+00
MO Center= -5.8D-02, -4.6D-01, 7.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.572496 2 N s 122 6.614374 5 C s
10 -4.302769 1 O s 64 -3.737983 3 O s
41 -2.604160 2 N s 192 -2.481688 7 Cl s
157 -2.469149 6 Cl s 13 2.309051 1 O pz
65 -2.193090 3 O px 14 -1.862098 1 O s
Vector 171 Occ=0.000000D+00 E= 2.518721D+00
MO Center= 2.0D-01, 5.3D-01, -8.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.524534 6 Cl d 2 170 -0.436688 6 Cl d 2
200 -0.435578 7 Cl d 2 189 0.414567 7 Cl px
157 0.410340 6 Cl s 231 -0.408533 8 Cl d -2
205 0.392775 7 Cl d 2 196 0.389065 7 Cl d -2
225 -0.380009 8 Cl py 222 0.364579 8 Cl py
Vector 172 Occ=0.000000D+00 E= 2.548874D+00
MO Center= 2.1D-01, 5.4D-01, -8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.661861 7 Cl s 157 1.650312 6 Cl s
124 0.772687 5 C py 190 0.633544 7 Cl py
125 0.518386 5 C pz 167 0.505220 6 Cl d -1
155 0.479814 6 Cl py 162 -0.474949 6 Cl d -1
205 0.477178 7 Cl d 2 154 0.462518 6 Cl px
Vector 173 Occ=0.000000D+00 E= 2.551649D+00
MO Center= 1.0D+00, 3.0D-01, -7.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.131683 8 Cl s 37 -2.505354 2 N s
41 1.636213 2 N s 123 -1.605701 5 C px
10 1.244192 1 O s 38 -1.209142 2 N px
91 1.212854 4 O s 157 -1.124601 6 Cl s
192 -1.113846 7 Cl s 122 -1.049196 5 C s
Vector 174 Occ=0.000000D+00 E= 2.568977D+00
MO Center= 5.1D-01, -2.4D-01, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.115832 2 N s 10 -5.207244 1 O s
13 2.537210 1 O pz 38 2.260054 2 N px
91 -2.026727 4 O s 12 -1.822247 1 O py
68 1.794363 3 O s 40 1.728482 2 N pz
14 -1.683412 1 O s 39 -1.621188 2 N py
Vector 175 Occ=0.000000D+00 E= 2.641190D+00
MO Center= -6.9D-01, -6.0D-01, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.751412 5 C s 64 -4.436125 3 O s
157 -3.663749 6 Cl s 192 -3.661957 7 Cl s
41 -2.886353 2 N s 38 -2.676782 2 N px
65 -2.585016 3 O px 10 2.452189 1 O s
123 -2.250303 5 C px 40 -2.144468 2 N pz
Vector 176 Occ=0.000000D+00 E= 2.651055D+00
MO Center= 4.3D-01, 3.0D-01, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.859671 5 C py 121 1.917711 5 C pz
141 1.741276 6 Cl s 176 -1.742960 7 Cl s
187 0.811846 7 Cl py 116 -0.764391 5 C py
192 -0.724904 7 Cl s 157 0.712657 6 Cl s
151 0.658350 6 Cl px 112 0.594708 5 C py
Vector 177 Occ=0.000000D+00 E= 2.664012D+00
MO Center= -3.0D-01, 8.2D-02, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.219962 5 C s 37 -2.257435 2 N s
121 1.964550 5 C pz 118 1.908566 5 C s
157 -1.491923 6 Cl s 192 -1.494300 7 Cl s
120 -1.456339 5 C py 41 -1.381815 2 N s
91 -1.193992 4 O s 98 1.018255 4 O pz
Vector 178 Occ=0.000000D+00 E= 2.707424D+00
MO Center= -7.1D-01, -4.1D-01, 8.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.616998 5 C s 227 -2.087684 8 Cl s
68 -1.854518 3 O s 42 -1.742337 2 N px
10 1.622218 1 O s 37 -1.583748 2 N s
53 -1.373870 2 N d 1 119 1.268551 5 C px
157 -1.216457 6 Cl s 192 -1.213362 7 Cl s
Vector 179 Occ=0.000000D+00 E= 2.770889D+00
MO Center= -2.4D-02, 3.0D-01, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.546383 5 C px 122 -3.264882 5 C s
211 -2.247162 8 Cl s 227 2.225322 8 Cl s
118 1.646253 5 C s 221 1.318543 8 Cl px
38 -1.224073 2 N px 115 -1.131266 5 C px
121 -1.076135 5 C pz 98 1.009207 4 O pz
Vector 180 Occ=0.000000D+00 E= 2.940146D+00
MO Center= 8.0D-02, 2.1D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.532522 5 C s 91 -3.341653 4 O s
37 2.421664 2 N s 141 -2.175955 6 Cl s
176 -2.175546 7 Cl s 64 -1.711120 3 O s
94 1.609525 4 O pz 95 -1.577297 4 O s
68 -1.563850 3 O s 187 1.520162 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.244167D+00
MO Center= 4.3D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.628215 5 C s 91 4.363558 4 O s
95 2.979149 4 O s 121 -2.981380 5 C pz
94 -2.137647 4 O pz 227 1.972657 8 Cl s
41 -1.939296 2 N s 117 -1.877263 5 C pz
211 -1.881041 8 Cl s 120 1.819337 5 C py
Vector 182 Occ=0.000000D+00 E= 3.253405D+00
MO Center= 1.9D-01, 2.6D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.939984 6 Cl s 176 -2.933220 7 Cl s
120 2.611176 5 C py 187 2.007457 7 Cl py
121 1.778874 5 C pz 153 1.562353 6 Cl pz
116 1.474752 5 C py 151 1.272559 6 Cl px
117 1.006043 5 C pz 184 -0.919333 7 Cl py
Vector 183 Occ=0.000000D+00 E= 3.309584D+00
MO Center= 4.3D-01, 1.8D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.904607 5 C px 211 -2.847233 8 Cl s
221 2.027429 8 Cl px 141 1.898640 6 Cl s
176 1.901684 7 Cl s 115 1.612458 5 C px
91 -1.572104 4 O s 187 -1.355575 7 Cl py
95 -1.277343 4 O s 37 1.172278 2 N s
Vector 184 Occ=0.000000D+00 E= 3.401921D+00
MO Center= 2.5D-01, 1.6D-01, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.844480 5 C d 0 126 0.747063 5 C d -2
131 -0.748798 5 C d -2 128 -0.706137 5 C d 0
132 0.491502 5 C d -1 127 -0.428626 5 C d -1
129 -0.340090 5 C d 1 93 -0.333510 4 O py
222 0.310450 8 Cl py 134 0.305482 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.435473D+00
MO Center= 2.3D-01, 2.1D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.963224 4 O s 129 -0.886499 5 C d 1
122 -0.864642 5 C s 95 0.750926 4 O s
119 -0.747690 5 C px 134 0.731770 5 C d 1
10 -0.720787 1 O s 131 0.713679 5 C d -2
94 -0.705924 4 O pz 141 -0.660404 6 Cl s
Vector 186 Occ=0.000000D+00 E= 3.465644D+00
MO Center= 2.1D-01, 2.4D-01, -4.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.609332 5 C d 0 130 0.592674 5 C d 2
116 -0.532090 5 C py 133 -0.526770 5 C d 0
129 -0.501481 5 C d 1 126 0.490173 5 C d -2
135 -0.443351 5 C d 2 184 0.419125 7 Cl py
187 -0.381952 7 Cl py 117 -0.357971 5 C pz
Vector 187 Occ=0.000000D+00 E= 3.528694D+00
MO Center= 3.1D-01, 1.5D-01, -3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.578147 5 C s 119 -1.183088 5 C px
135 -1.037685 5 C d 2 41 -0.980013 2 N s
130 0.976986 5 C d 2 227 -0.969332 8 Cl s
38 0.867290 2 N px 211 0.859317 8 Cl s
94 -0.748731 4 O pz 132 0.743510 5 C d -1
Vector 188 Occ=0.000000D+00 E= 3.627857D+00
MO Center= 3.0D-01, -5.4D-02, -1.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.667558 4 O s 94 -1.522162 4 O pz
117 -1.422093 5 C pz 37 -1.253295 2 N s
41 -1.086792 2 N s 93 1.053893 4 O py
116 0.957748 5 C py 64 0.918293 3 O s
95 0.903554 4 O s 127 0.904251 5 C d -1
Vector 189 Occ=0.000000D+00 E= 3.697100D+00
MO Center= -7.2D-01, -8.4D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.368463 2 N py 124 -1.151660 5 C py
31 -1.025538 2 N py 157 -1.015342 6 Cl s
192 1.016914 7 Cl s 36 0.918029 2 N pz
125 -0.773396 5 C pz 32 -0.687970 2 N pz
39 -0.670975 2 N py 40 -0.449862 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.196100D+00
MO Center= -4.5D-01, -7.6D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.853627 5 C s 91 -2.526453 4 O s
34 1.867682 2 N px 92 1.836952 4 O px
64 1.548934 3 O s 227 -1.325742 8 Cl s
96 -1.201320 4 O px 38 1.110247 2 N px
30 -1.024157 2 N px 36 -1.022524 2 N pz
Vector 191 Occ=0.000000D+00 E= 4.341151D+00
MO Center= -8.9D-01, -9.7D-01, 1.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.532532 5 C s 157 -2.348426 6 Cl s
192 -2.349169 7 Cl s 36 -1.555254 2 N pz
10 1.547458 1 O s 68 -1.531700 3 O s
123 -1.533876 5 C px 14 1.466643 1 O s
64 -1.442142 3 O s 65 -1.323926 3 O px
Vector 192 Occ=0.000000D+00 E= 4.634516D+00
MO Center= -7.5D-01, -8.9D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.820549 2 N d 0 52 -0.676907 2 N d 0
49 0.558018 2 N d 2 54 -0.491840 2 N d 2
120 -0.468260 5 C py 8 0.402023 1 O py
141 -0.384976 6 Cl s 176 0.385745 7 Cl s
46 0.358157 2 N d -1 121 -0.314162 5 C pz
Vector 193 Occ=0.000000D+00 E= 4.641040D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.888040 2 N s 10 -1.495205 1 O s
41 -1.486964 2 N s 95 1.494147 4 O s
64 -1.273178 3 O s 227 -1.199170 8 Cl s
123 1.015214 5 C px 51 -0.970033 2 N d -1
42 -0.880119 2 N px 91 -0.867616 4 O s
Vector 194 Occ=0.000000D+00 E= 4.671203D+00
MO Center= -8.1D-01, -8.8D-01, 1.6D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.883757 2 N d -2 50 -0.702888 2 N d -2
48 -0.537241 2 N d 1 157 -0.449365 6 Cl s
192 0.446906 7 Cl s 53 0.442904 2 N d 1
62 -0.322187 3 O py 47 -0.316386 2 N d 0
120 -0.316757 5 C py 124 -0.313917 5 C py
Vector 195 Occ=0.000000D+00 E= 4.838297D+00
MO Center= -8.7D-01, -9.5D-01, 1.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.437989 5 C s 227 -1.548496 8 Cl s
14 1.281021 1 O s 10 -1.164315 1 O s
68 -1.135053 3 O s 95 -1.117018 4 O s
64 0.968197 3 O s 52 0.861428 2 N d 0
157 -0.839819 6 Cl s 192 -0.841431 7 Cl s
Vector 196 Occ=0.000000D+00 E= 4.948631D+00
MO Center= -4.8D-01, -6.9D-01, 1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.366800 5 C py 157 1.258472 6 Cl s
192 -1.255454 7 Cl s 89 -0.952523 4 O py
125 0.917666 5 C pz 85 0.748004 4 O py
93 0.745960 4 O py 62 0.727197 3 O py
90 -0.639999 4 O pz 58 -0.595270 3 O py
Vector 197 Occ=0.000000D+00 E= 4.952827D+00
MO Center= -8.6D-01, -9.0D-01, 1.6D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.617347 2 N s 91 -1.538077 4 O s
227 1.264137 8 Cl s 42 1.231019 2 N px
68 1.222984 3 O s 53 1.201807 2 N d 1
95 -1.140671 4 O s 92 0.907700 4 O px
123 -0.907327 5 C px 38 0.831880 2 N px
Vector 198 Occ=0.000000D+00 E= 4.976601D+00
MO Center= -8.2D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.049069 1 O py 4 -0.857313 1 O py
9 0.703614 1 O pz 12 -0.698391 1 O py
192 0.608729 7 Cl s 157 -0.605684 6 Cl s
62 -0.594392 3 O py 5 -0.575010 1 O pz
58 0.490028 3 O py 13 -0.468421 1 O pz
Vector 199 Occ=0.000000D+00 E= 5.015674D+00
MO Center= -5.8D-01, -6.6D-01, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.039370 5 C py 89 0.957901 4 O py
157 -0.933823 6 Cl s 192 0.936606 7 Cl s
93 -0.832605 4 O py 62 0.820293 3 O py
85 -0.733563 4 O py 125 -0.698813 5 C pz
43 -0.676963 2 N py 97 0.661019 4 O py
Vector 200 Occ=0.000000D+00 E= 5.137878D+00
MO Center= -3.8D-01, -9.3D-01, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.850658 5 C s 157 -1.127174 6 Cl s
192 -1.128556 7 Cl s 95 -1.085699 4 O s
7 1.040093 1 O px 91 0.947478 4 O s
64 0.880928 3 O s 10 -0.771531 1 O s
41 -0.759715 2 N s 3 -0.715684 1 O px
Vector 201 Occ=0.000000D+00 E= 5.213171D+00
MO Center= -1.2D+00, -6.7D-01, 1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.242639 5 C s 42 -1.568930 2 N px
227 -1.487574 8 Cl s 157 -1.466448 6 Cl s
192 -1.466532 7 Cl s 41 -1.390278 2 N s
10 1.222303 1 O s 40 -1.144653 2 N pz
63 -1.057514 3 O pz 68 -0.898377 3 O s
Vector 202 Occ=0.000000D+00 E= 5.299112D+00
MO Center= -1.7D-01, -8.8D-01, 1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.862713 5 C s 64 -1.961724 3 O s
38 -1.587662 2 N px 91 1.475205 4 O s
157 -1.138142 6 Cl s 192 -1.139340 7 Cl s
88 -1.109253 4 O px 41 -1.066102 2 N s
53 -1.064385 2 N d 1 7 -0.929751 1 O px
Vector 203 Occ=0.000000D+00 E= 5.575656D+00
MO Center= -9.0D-02, -6.5D-01, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.276760 4 O pz 95 1.266114 4 O s
41 -1.018312 2 N s 86 -0.849575 4 O pz
118 -0.807548 5 C s 88 -0.771519 4 O px
53 -0.717775 2 N d 1 89 -0.699107 4 O py
91 0.636712 4 O s 40 0.626703 2 N pz
Vector 204 Occ=0.000000D+00 E= 5.970081D+00
MO Center= -8.1D-01, -8.6D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.615142 2 N s 10 -2.234334 1 O s
64 -1.979280 3 O s 122 1.615453 5 C s
61 -1.209451 3 O px 227 -1.101852 8 Cl s
34 -1.072946 2 N px 9 1.000580 1 O pz
41 -0.964511 2 N s 95 -0.844532 4 O s
Vector 205 Occ=0.000000D+00 E= 6.275917D+00
MO Center= -1.0D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.396253 1 O s 64 -3.149094 3 O s
36 -1.658734 2 N pz 34 -1.625652 2 N px
38 -1.475056 2 N px 122 -1.467000 5 C s
35 1.444920 2 N py 40 -1.284006 2 N pz
61 -1.245383 3 O px 9 -1.235709 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.668066D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.625393 1 O d -2 74 0.622347 3 O d 0
21 -0.421139 1 O d 1 73 0.313009 3 O d -1
23 -0.304347 1 O d -2 76 0.303970 3 O d 2
79 -0.298678 3 O d 0 22 0.226484 1 O d 2
26 0.203205 1 O d 1 72 -0.203218 3 O d -2
Vector 207 Occ=0.000000D+00 E= 6.673520D+00
MO Center= -8.9D-01, -9.4D-01, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.553897 1 O d -2 72 0.451201 3 O d -2
74 -0.444650 3 O d 0 157 -0.423498 6 Cl s
192 0.420462 7 Cl s 99 0.367919 4 O d -2
124 -0.321076 5 C py 21 -0.312934 1 O d 1
20 -0.289341 1 O d 0 23 -0.276565 1 O d -2
Vector 208 Occ=0.000000D+00 E= 6.739274D+00
MO Center= -5.0D-01, -1.5D+00, 2.4D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.106875 5 C s 41 -1.667023 2 N s
157 -1.327585 6 Cl s 192 -1.326968 7 Cl s
123 -1.118256 5 C px 64 -1.099437 3 O s
10 0.925225 1 O s 22 0.886019 1 O d 2
118 0.718830 5 C s 38 -0.691522 2 N px
Vector 209 Occ=0.000000D+00 E= 6.756605D+00
MO Center= -1.8D+00, -4.5D-01, 1.2D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.535490 5 C s 157 -1.563489 6 Cl s
192 -1.564484 7 Cl s 123 -1.210109 5 C px
41 -1.167629 2 N s 10 -0.988877 1 O s
73 -0.883123 3 O d -1 38 0.795210 2 N px
64 0.750050 3 O s 91 -0.751977 4 O s
Vector 210 Occ=0.000000D+00 E= 6.813609D+00
MO Center= -4.6D-01, -7.7D-01, 1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.508342 4 O d -2 120 -0.507456 5 C py
102 -0.422187 4 O d 1 20 0.409971 1 O d 0
141 -0.391505 6 Cl s 176 0.391451 7 Cl s
103 0.377483 4 O d 2 121 -0.341159 5 C pz
74 0.324202 3 O d 0 76 0.323606 3 O d 2
Vector 211 Occ=0.000000D+00 E= 6.871002D+00
MO Center= -3.1D-01, -6.5D-01, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.642859 4 O d -2 72 -0.477961 3 O d -2
101 -0.473568 4 O d 0 104 -0.426551 4 O d -2
102 -0.328204 4 O d 1 106 0.323024 4 O d 0
77 0.319706 3 O d -2 100 -0.308463 4 O d -1
75 0.295897 3 O d 1 20 -0.256111 1 O d 0
Vector 212 Occ=0.000000D+00 E= 6.894002D+00
MO Center= -2.4D-01, -6.7D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.901815 5 C s 95 -1.924227 4 O s
37 1.346648 2 N s 157 -1.107932 6 Cl s
192 -1.108781 7 Cl s 118 0.865291 5 C s
91 -0.814667 4 O s 123 -0.674234 5 C px
103 0.608028 4 O d 2 92 0.591358 4 O px
Vector 213 Occ=0.000000D+00 E= 6.902234D+00
MO Center= -8.1D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.702566 1 O d 0 22 0.512302 1 O d 2
25 -0.502125 1 O d 0 157 -0.435220 6 Cl s
192 0.433209 7 Cl s 39 -0.396320 2 N py
124 -0.390255 5 C py 27 -0.364598 1 O d 2
76 -0.305881 3 O d 2 21 -0.298518 1 O d 1
Vector 214 Occ=0.000000D+00 E= 6.973830D+00
MO Center= -3.0D-01, -5.9D-01, 9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.732731 4 O d 0 120 -0.552167 5 C py
106 -0.534540 4 O d 0 103 0.465371 4 O d 2
72 -0.446950 3 O d -2 121 -0.370841 5 C pz
77 0.367098 3 O d -2 75 0.342696 3 O d 1
108 -0.334536 4 O d 2 100 0.332053 4 O d -1
Vector 215 Occ=0.000000D+00 E= 7.017254D+00
MO Center= -5.3D-01, -1.1D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.101609 5 C s 95 -1.146437 4 O s
64 -0.938840 3 O s 157 -0.808442 6 Cl s
192 -0.808773 7 Cl s 38 -0.766538 2 N px
37 0.667800 2 N s 40 -0.612051 2 N pz
21 -0.601564 1 O d 1 39 0.567181 2 N py
Vector 216 Occ=0.000000D+00 E= 7.088865D+00
MO Center= -1.2D+00, -8.9D-01, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.685193 5 C s 37 2.306861 2 N s
95 -2.157120 4 O s 91 -1.532412 4 O s
118 1.517156 5 C s 157 -1.215923 6 Cl s
192 -1.215470 7 Cl s 38 0.762112 2 N px
121 0.720811 5 C pz 40 -0.699214 2 N pz
Vector 217 Occ=0.000000D+00 E= 7.201294D+00
MO Center= -1.1D+00, -9.4D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.118005 2 N s 64 -2.134702 3 O s
10 -1.923451 1 O s 38 -1.518322 2 N px
14 -1.484649 1 O s 68 -1.209556 3 O s
65 -1.185503 3 O px 13 1.007098 1 O pz
40 0.879908 2 N pz 12 -0.807497 1 O py
Vector 218 Occ=0.000000D+00 E= 7.216466D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.394984 5 C s 14 3.238593 1 O s
68 -3.251326 3 O s 44 -1.382746 2 N pz
40 -1.342195 2 N pz 38 -1.320969 2 N px
42 -1.272969 2 N px 157 -1.244867 6 Cl s
192 -1.244956 7 Cl s 64 -1.207018 3 O s
Vector 219 Occ=0.000000D+00 E= 7.302736D+00
MO Center= 2.9D-01, -6.1D-01, 8.2D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.779184 2 N s 122 1.780990 5 C s
91 -1.613404 4 O s 118 1.284208 5 C s
95 -1.062028 4 O s 123 -0.897956 5 C px
157 -0.837674 6 Cl s 192 -0.837533 7 Cl s
119 0.764873 5 C px 105 0.704957 4 O d -1
Vector 220 Occ=0.000000D+00 E= 7.412059D+00
MO Center= 2.7D-01, -6.3D-01, 8.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.678958 5 C s 94 1.651924 4 O pz
41 1.543664 2 N s 37 -1.453841 2 N s
95 -1.011482 4 O s 38 -0.934099 2 N px
92 -0.920028 4 O px 93 -0.920836 4 O py
108 0.789433 4 O d 2 121 0.756227 5 C pz
Vector 221 Occ=0.000000D+00 E= 9.735049D+00
MO Center= -4.5D-01, 6.6D-01, -8.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.265901 6 Cl s 174 -2.263383 7 Cl s
138 -1.894913 6 Cl s 173 1.892810 7 Cl s
140 -1.483723 6 Cl s 175 1.482010 7 Cl s
157 -1.442988 6 Cl s 192 1.445661 7 Cl s
141 1.330384 6 Cl s 176 -1.328646 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.750895D+00
MO Center= 1.5D+00, 3.0D-01, -9.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.034300 5 C s 123 -2.901231 5 C px
209 -2.865457 8 Cl s 157 -2.565367 6 Cl s
192 -2.564089 7 Cl s 208 2.392375 8 Cl s
227 2.400966 8 Cl s 41 -2.034830 2 N s
210 1.910954 8 Cl s 211 -1.771944 8 Cl s
Vector 223 Occ=0.000000D+00 E= 9.770770D+00
MO Center= 6.4D-02, 5.6D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.099398 5 C s 139 -2.032267 6 Cl s
174 -2.033677 7 Cl s 138 1.692851 6 Cl s
173 1.694028 7 Cl s 41 -1.638681 2 N s
209 1.444194 8 Cl s 140 1.380985 6 Cl s
175 1.381931 7 Cl s 141 -1.328498 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.347068D+01
MO Center= 3.0D-01, 1.9D-01, -3.7D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.209788 5 C s 109 2.028061 5 C s
122 1.302439 5 C s 118 -0.723691 5 C s
114 0.718798 5 C s 157 -0.525456 6 Cl s
192 -0.525518 7 Cl s 91 -0.440672 4 O s
41 -0.376959 2 N s 95 0.365954 4 O s
Vector 225 Occ=0.000000D+00 E= 2.582507D+01
MO Center= -4.4D-01, 6.5D-01, -8.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.207012 6 Cl py 143 2.186580 6 Cl py
182 1.805832 7 Cl pz 179 1.789107 7 Cl pz
180 1.572795 7 Cl px 149 -1.558490 6 Cl py
177 1.558164 7 Cl px 185 -1.275010 7 Cl pz
183 -1.109448 7 Cl px 145 -1.030051 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.584041D+01
MO Center= 1.3D+00, 3.3D-01, -9.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.391296 8 Cl py 213 2.369289 8 Cl py
219 -1.688324 8 Cl py 217 1.604308 8 Cl pz
214 1.589544 8 Cl pz 220 -1.132688 8 Cl pz
145 1.073630 6 Cl px 142 1.063729 6 Cl px
180 -1.005119 7 Cl px 177 -0.995836 7 Cl px
Vector 227 Occ=0.000000D+00 E= 2.588541D+01
MO Center= 1.0D+00, 3.9D-01, -9.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.925458 5 C s 217 -1.809371 8 Cl pz
214 -1.793479 8 Cl pz 180 -1.546587 7 Cl px
177 -1.533002 7 Cl px 145 -1.480929 6 Cl px
142 -1.467941 6 Cl px 216 1.469154 8 Cl py
213 1.456268 8 Cl py 220 1.282084 8 Cl pz
Vector 228 Occ=0.000000D+00 E= 2.598674D+01
MO Center= -7.0D-02, 6.0D-01, -8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.276178 5 C s 182 -2.082113 7 Cl pz
179 -2.065910 7 Cl pz 147 -1.530272 6 Cl pz
144 -1.518161 6 Cl pz 146 1.490308 6 Cl py
185 1.487477 7 Cl pz 143 1.478791 6 Cl py
217 -1.111027 8 Cl pz 214 -1.102294 8 Cl pz
Vector 229 Occ=0.000000D+00 E= 2.605481D+01
MO Center= 3.7D-01, 5.2D-01, -8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.681295 7 Cl px 177 1.669417 7 Cl px
217 -1.639196 8 Cl pz 214 -1.627667 8 Cl pz
146 -1.480468 6 Cl py 143 -1.469917 6 Cl py
145 1.357396 6 Cl px 142 1.347878 6 Cl px
183 -1.209922 7 Cl px 220 1.180679 8 Cl pz
Vector 230 Occ=0.000000D+00 E= 2.606590D+01
MO Center= 1.7D-01, 5.5D-01, -8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.643998 6 Cl pz 144 1.632523 6 Cl pz
182 -1.407719 7 Cl pz 216 1.406493 8 Cl py
179 -1.397897 7 Cl pz 213 1.396673 8 Cl py
180 1.285939 7 Cl px 177 1.276978 7 Cl px
145 -1.220998 6 Cl px 142 -1.212492 6 Cl px
Vector 231 Occ=0.000000D+00 E= 2.713970D+01
MO Center= -3.3D-01, 6.2D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.289562 7 Cl py 181 2.282240 7 Cl py
184 -1.801977 7 Cl py 144 1.779057 6 Cl pz
147 1.773419 6 Cl pz 142 1.561558 6 Cl px
145 1.556782 6 Cl px 150 -1.399370 6 Cl pz
187 1.398197 7 Cl py 120 1.366987 5 C py
Vector 232 Occ=0.000000D+00 E= 2.726224D+01
MO Center= 1.7D+00, 2.6D-01, -9.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.235355 8 Cl px 215 3.222669 8 Cl px
218 -2.549411 8 Cl px 227 2.401813 8 Cl s
221 1.929522 8 Cl px 123 -1.679260 5 C px
118 1.617519 5 C s 211 -1.577299 8 Cl s
119 1.210578 5 C px 122 -1.201013 5 C s
Vector 233 Occ=0.000000D+00 E= 2.740886D+01
MO Center= -3.3D-01, 6.3D-01, -8.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.743771 5 C s 157 -2.700929 6 Cl s
192 -2.701223 7 Cl s 178 -2.419215 7 Cl py
181 -2.407202 7 Cl py 144 1.925623 6 Cl pz
147 1.916134 6 Cl pz 184 1.916163 7 Cl py
123 -1.864389 5 C px 150 -1.524287 6 Cl pz
Vector 234 Occ=0.000000D+00 E= 3.544844D+01
MO Center= -7.8D-01, -8.9D-01, 1.6D+00, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.301975 2 N s 28 2.150996 2 N s
41 -0.598547 2 N s 33 0.554500 2 N s
64 -0.550458 3 O s 122 0.518469 5 C s
10 -0.474071 1 O s 37 0.354433 2 N s
95 0.273810 4 O s 38 -0.256305 2 N px
Vector 235 Occ=0.000000D+00 E= 4.985172D+01
MO Center= -4.9D-01, -1.0D+00, 1.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.653538 1 O s 1 1.584786 1 O s
83 -1.302163 4 O s 82 1.246808 4 O s
56 -1.036047 3 O s 122 1.009458 5 C s
55 0.992889 3 O s 91 -0.740860 4 O s
41 -0.673996 2 N s 37 0.585789 2 N s
Vector 236 Occ=0.000000D+00 E= 4.991143D+01
MO Center= -6.0D-01, -5.6D-01, 1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.722914 4 O s 82 1.647274 4 O s
56 1.552272 3 O s 55 -1.485473 3 O s
91 -0.654817 4 O s 68 -0.488449 3 O s
2 0.381240 1 O s 1 -0.364850 1 O s
118 0.323945 5 C s 87 0.305123 4 O s
Vector 237 Occ=0.000000D+00 E= 4.996570D+01
MO Center= -8.5D-01, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.623435 1 O s 1 1.551693 1 O s
56 1.427140 3 O s 55 -1.363975 3 O s
83 0.928464 4 O s 82 -0.886557 4 O s
14 0.528464 1 O s 64 0.478641 3 O s
68 -0.449130 3 O s 10 -0.418415 1 O s
Vector 238 Occ=0.000000D+00 E= 2.157318D+02
MO Center= -4.4D-01, 6.5D-01, -8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.357346 6 Cl s 172 -1.356274 7 Cl s
136 -1.091144 6 Cl s 171 1.090282 7 Cl s
138 -1.031285 6 Cl s 173 1.030470 7 Cl s
139 0.706703 6 Cl s 174 -0.706145 7 Cl s
140 -0.336754 6 Cl s 175 0.336481 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157533D+02
MO Center= 2.0D+00, 2.1D-01, -9.3D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.918732 8 Cl s 206 -1.542312 8 Cl s
208 -1.458746 8 Cl s 209 1.001148 8 Cl s
227 -0.584003 8 Cl s 123 0.551507 5 C px
122 -0.526297 5 C s 210 -0.483889 8 Cl s
157 0.460003 6 Cl s 192 0.459869 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157756D+02
MO Center= -4.4D-01, 6.6D-01, -8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356435 6 Cl s 172 1.357493 7 Cl s
136 -1.090201 6 Cl s 171 -1.091051 7 Cl s
138 -1.032275 6 Cl s 173 -1.033080 7 Cl s
122 -1.008496 5 C s 139 0.710248 6 Cl s
174 0.710802 7 Cl s 41 0.522018 2 N s
center of mass
--------------
x = 0.02038133 y = 0.01319940 z = -0.02589021
moments of inertia (a.u.)
------------------
1748.439687390065 -171.747514573342 340.687484000910
-171.747514573342 1883.079394448849 266.576127951122
340.687484000910 266.576127951122 1525.689470680530
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.122695 -0.318326 -0.318326 0.759348
1 0 1 0 0.245230 0.232300 0.232300 -0.219369
1 0 0 1 -0.402898 -0.248438 -0.248438 0.093978
2 2 0 0 -49.059513 -228.079026 -228.079026 407.098540
2 1 1 0 0.225785 -42.447552 -42.447552 85.120890
2 1 0 1 0.551683 84.834944 84.834944 -169.118204
2 0 2 0 -47.707399 -194.414584 -194.414584 341.121770
2 0 1 1 2.260645 68.406482 68.406482 -134.552318
2 0 0 2 -49.681037 -285.001337 -285.001337 520.321637
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.956916 -2.966497 4.712230 -0.007043 0.002899 -0.002152
2 N -1.467717 -1.673763 2.940548 0.022413 0.004855 -0.014124
3 O -3.461552 -0.832843 2.294578 0.000909 -0.005546 0.008004
4 O 0.734217 -1.137243 1.470096 -0.017404 -0.004535 0.012099
5 C 0.571437 0.368220 -0.722808 -0.010653 0.002352 -0.000253
6 Cl -1.303501 -1.061293 -3.132795 0.001901 -0.002873 -0.002662
7 Cl -0.361386 3.536458 -0.045360 0.003076 0.002838 0.001190
8 Cl 3.845991 0.394265 -1.761154 0.006800 0.000010 -0.002101
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 23.36 |
----------------------------------------
| WALL | 0.02 | 23.36 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1699.13880742 -7.2D-03 0.01821 0.00516 0.09361 0.20416 269.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.19164 -0.00496
2 Stretch 2 3 1.19503 -0.00516
3 Stretch 2 4 1.42962 -0.01821
4 Stretch 4 5 1.41021 0.00439
5 Stretch 5 6 1.78412 0.00206
6 Stretch 5 7 1.78411 0.00205
7 Stretch 5 8 1.81790 0.00712
8 Bend 1 2 3 129.72394 -0.00576
9 Bend 1 2 4 110.93763 0.00160
10 Bend 2 4 5 120.68320 0.00627
11 Bend 3 2 4 119.33843 0.00417
12 Bend 4 5 6 112.49787 0.00064
13 Bend 4 5 7 112.48376 0.00062
14 Bend 4 5 8 101.23177 -0.00174
15 Bend 6 5 7 112.84292 0.00304
16 Bend 6 5 8 108.49652 -0.00168
17 Bend 7 5 8 108.50220 -0.00168
18 Torsion 1 2 4 5 -179.97377 0.00001
19 Torsion 2 4 5 6 -64.37214 -0.00265
20 Torsion 2 4 5 7 64.39588 0.00265
21 Torsion 2 4 5 8 -179.98779 0.00000
22 Torsion 3 2 4 5 0.01853 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 271.2
Time prior to 1st pass: 271.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1353272042 -2.36D+03 3.54D-03 3.13D-02 279.0
d= 0,ls=0.0,diis 2 -1699.1403627667 -5.04D-03 4.46D-04 1.43D-03 286.7
d= 0,ls=0.0,diis 3 -1699.1401190346 2.44D-04 2.22D-04 3.74D-03 294.5
d= 0,ls=0.0,diis 4 -1699.1405005555 -3.82D-04 5.84D-05 3.67D-04 302.2
d= 0,ls=0.0,diis 5 -1699.1405285149 -2.80D-05 2.04D-05 7.06D-05 309.9
d= 0,ls=0.0,diis 6 -1699.1405349024 -6.39D-06 1.14D-05 5.12D-06 317.9
d= 0,ls=0.0,diis 7 -1699.1405353607 -4.58D-07 3.44D-06 1.15D-06 325.8
Total DFT energy = -1699.140535360678
One electron energy = -3654.097865086252
Coulomb energy = 1418.158905084346
Exchange-Corr. energy = -122.717837049762
Nuclear repulsion energy = 659.516261690990
Numeric. integr. density = 88.000000041093
Total iterative time = 54.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015967D+02
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015951D+02
MO Center= -2.3D-01, 1.8D+00, 2.4D-03, r^2= 7.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.653920 7 Cl s 171 0.411513 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015951D+02
MO Center= -7.2D-01, -5.6D-01, -1.6D+00, r^2= 7.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.653921 6 Cl s 136 0.411513 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.925487D+01
MO Center= 4.3D-01, -6.1D-01, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551304 4 O s 83 0.469682 4 O s
Vector 5 Occ=2.000000D+00 E=-1.923188D+01
MO Center= -1.8D+00, -4.1D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551282 3 O s 56 0.469695 3 O s
Vector 6 Occ=2.000000D+00 E=-1.922967D+01
MO Center= -5.2D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551284 1 O s 2 0.469707 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465164D+01
MO Center= -7.9D-01, -8.8D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557543 2 N s 29 0.465610 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043795D+01
MO Center= 3.3D-01, 1.9D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563358 5 C s 110 0.463534 5 C s
Vector 9 Occ=2.000000D+00 E=-9.510578D+00
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610125 8 Cl s 208 0.497750 8 Cl s
207 -0.326972 8 Cl s 206 -0.121799 8 Cl s
210 0.060556 8 Cl s 227 0.046781 8 Cl s
123 -0.044308 5 C px 122 0.038119 5 C s
157 -0.034398 6 Cl s 192 -0.034403 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.509677D+00
MO Center= -2.3D-01, 1.8D+00, -6.3D-03, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.608369 7 Cl s 173 0.496296 7 Cl s
172 -0.326028 7 Cl s 171 -0.121447 7 Cl s
175 0.060661 7 Cl s 122 0.056152 5 C s
139 0.046035 6 Cl s 157 -0.039227 6 Cl s
138 0.037666 6 Cl s 41 -0.032050 2 N s
Vector 11 Occ=2.000000D+00 E=-9.509674D+00
MO Center= -7.2D-01, -5.5D-01, -1.6D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.608384 6 Cl s 138 0.496291 6 Cl s
137 -0.326028 6 Cl s 136 -0.121447 6 Cl s
140 0.060569 6 Cl s 122 0.048210 5 C s
174 -0.046229 7 Cl s 192 -0.038165 7 Cl s
173 -0.037600 7 Cl s 141 -0.030856 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.276280D+00
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.173020 8 Cl px 214 -0.380830 8 Cl pz
215 0.317216 8 Cl px 217 -0.102988 8 Cl pz
218 0.050584 8 Cl px
Vector 13 Occ=2.000000D+00 E=-7.275123D+00
MO Center= -2.4D-01, 1.8D+00, -2.0D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.132276 7 Cl py 177 -0.370805 7 Cl px
181 0.306195 7 Cl py 179 0.282233 7 Cl pz
144 0.101519 6 Cl pz 180 -0.100274 7 Cl px
142 0.086321 6 Cl px 182 0.076321 7 Cl pz
143 0.064982 6 Cl py 184 0.048850 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.275121D+00
MO Center= -7.1D-01, -5.3D-01, -1.6D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.838435 6 Cl pz 142 0.712774 6 Cl px
143 0.536824 6 Cl py 147 0.226734 6 Cl pz
145 0.192750 6 Cl px 146 0.145170 6 Cl py
178 -0.137105 7 Cl py 177 0.044879 7 Cl px
181 -0.037078 7 Cl py 150 0.036169 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-7.264798D+00
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.957856 8 Cl pz 213 -0.709008 8 Cl py
212 0.320223 8 Cl px 217 0.258929 8 Cl pz
216 -0.191660 8 Cl py 215 0.086560 8 Cl px
220 0.040420 8 Cl pz 219 -0.029923 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.264630D+00
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009853 8 Cl py 214 0.678284 8 Cl pz
216 0.272981 8 Cl py 212 0.207029 8 Cl px
217 0.183352 8 Cl pz 215 0.055964 8 Cl px
219 0.042615 8 Cl py 220 0.028623 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.263977D+00
MO Center= -2.3D-01, 1.8D+00, -3.0D-03, r^2= 9.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.174784 7 Cl pz 178 -0.340239 7 Cl py
182 0.317568 7 Cl pz 177 -0.144769 7 Cl px
181 -0.091975 7 Cl py 143 0.055721 6 Cl py
185 0.049644 7 Cl pz 144 -0.049360 6 Cl pz
180 -0.039134 7 Cl px
Vector 18 Occ=2.000000D+00 E=-7.263974D+00
MO Center= -7.2D-01, -5.5D-01, -1.6D+00, r^2= 9.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.902344 6 Cl py 144 -0.797402 6 Cl pz
142 0.258384 6 Cl px 146 0.243921 6 Cl py
147 -0.215556 6 Cl pz 179 -0.072676 7 Cl pz
145 0.069846 6 Cl px 149 0.038135 6 Cl py
150 -0.033687 6 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.263761D+00
MO Center= -2.3D-01, 1.8D+00, -8.8D-04, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.165585 7 Cl px 178 0.322624 7 Cl py
180 0.315080 7 Cl px 179 0.237068 7 Cl pz
181 0.087212 7 Cl py 182 0.064083 7 Cl pz
183 0.049228 7 Cl px 142 -0.048359 6 Cl px
143 0.032188 6 Cl py
Vector 20 Occ=2.000000D+00 E=-7.263758D+00
MO Center= -7.2D-01, -5.6D-01, -1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.968143 6 Cl px 143 -0.641559 6 Cl py
144 -0.412282 6 Cl pz 145 0.261708 6 Cl px
146 -0.173425 6 Cl py 147 -0.111449 6 Cl pz
177 0.058288 7 Cl px 148 0.040890 6 Cl px
149 -0.027098 6 Cl py
Vector 21 Occ=2.000000D+00 E=-1.335263D+00
MO Center= -8.7D-01, -9.0D-01, 1.6D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.421427 2 N s 6 0.254532 1 O s
60 0.252665 3 O s 10 0.172712 1 O s
64 0.169925 3 O s 29 -0.146878 2 N s
87 0.133455 4 O s 41 0.129965 2 N s
91 0.125668 4 O s 122 -0.121010 5 C s
Vector 22 Occ=2.000000D+00 E=-1.161345D+00
MO Center= -9.9D-01, -9.4D-01, 1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359486 1 O s 60 -0.348159 3 O s
10 0.266370 1 O s 64 -0.264533 3 O s
36 0.140900 2 N pz 34 0.129608 2 N px
2 -0.124235 1 O s 35 -0.121049 2 N py
56 0.120603 3 O s 32 0.101708 2 N pz
Vector 23 Occ=2.000000D+00 E=-1.138806D+00
MO Center= 1.2D-01, -4.7D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.466398 4 O s 91 0.404766 4 O s
114 0.206375 5 C s 83 -0.162574 4 O s
60 -0.144962 3 O s 122 -0.115527 5 C s
95 -0.104898 4 O s 82 -0.101579 4 O s
34 0.097052 2 N px 64 -0.089806 3 O s
Vector 24 Occ=2.000000D+00 E=-9.503325D-01
MO Center= 2.5D-01, 2.5D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.543602 5 C s 123 -0.293691 5 C px
157 -0.281629 6 Cl s 192 -0.281664 7 Cl s
114 -0.266271 5 C s 140 -0.264042 6 Cl s
175 -0.264039 7 Cl s 141 -0.256408 6 Cl s
176 -0.256411 7 Cl s 210 -0.249915 8 Cl s
Vector 25 Occ=2.000000D+00 E=-8.698743D-01
MO Center= -3.4D-01, 5.6D-01, -7.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.429434 6 Cl s 175 -0.430661 7 Cl s
141 0.388602 6 Cl s 176 -0.389716 7 Cl s
139 -0.280718 6 Cl s 174 0.281521 7 Cl s
138 -0.151590 6 Cl s 173 0.152023 7 Cl s
157 -0.111840 6 Cl s 192 0.111832 7 Cl s
Vector 26 Occ=2.000000D+00 E=-8.693661D-01
MO Center= 1.0D+00, 3.1D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.487956 8 Cl s 211 0.439145 8 Cl s
209 -0.318541 8 Cl s 140 -0.251867 6 Cl s
175 -0.249764 7 Cl s 141 -0.227889 6 Cl s
176 -0.225986 7 Cl s 208 -0.171982 8 Cl s
139 0.164718 6 Cl s 174 0.163344 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.653365D-01
MO Center= 6.2D-02, -4.9D-01, 7.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.263458 5 C s 37 -0.231604 2 N s
33 -0.230023 2 N s 210 -0.224869 8 Cl s
211 -0.213639 8 Cl s 6 0.181813 1 O s
10 0.177138 1 O s 90 -0.176555 4 O pz
64 0.169650 3 O s 114 0.168365 5 C s
Vector 28 Occ=2.000000D+00 E=-6.473296D-01
MO Center= -9.0D-01, -5.9D-01, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318345 3 O s 60 0.286527 3 O s
33 -0.274203 2 N s 10 0.252678 1 O s
6 0.217071 1 O s 37 -0.212146 2 N s
114 -0.195892 5 C s 118 -0.136915 5 C s
61 -0.135125 3 O px 91 0.120650 4 O s
Vector 29 Occ=2.000000D+00 E=-6.226254D-01
MO Center= -8.0D-01, -8.5D-01, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.275279 2 N py 36 0.184677 2 N pz
31 0.181726 2 N py 39 0.160643 2 N py
8 0.143403 1 O py 62 0.143956 3 O py
32 0.121915 2 N pz 40 0.107761 2 N pz
66 0.105306 3 O py 12 0.101363 1 O py
Vector 30 Occ=2.000000D+00 E=-6.096118D-01
MO Center= -2.5D-01, -9.8D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.517525 5 C s 114 -0.252678 5 C s
118 -0.232980 5 C s 141 0.211036 6 Cl s
176 0.210985 7 Cl s 140 0.194622 6 Cl s
175 0.194570 7 Cl s 157 -0.172907 6 Cl s
192 -0.172940 7 Cl s 87 0.158595 4 O s
Vector 31 Occ=2.000000D+00 E=-5.877787D-01
MO Center= -9.4D-01, -8.8D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.294914 1 O s 64 -0.272363 3 O s
6 0.225317 1 O s 60 -0.207583 3 O s
61 0.198874 3 O px 122 -0.188923 5 C s
9 0.181747 1 O pz 36 -0.150587 2 N pz
57 0.140107 3 O px 34 -0.134050 2 N px
Vector 32 Occ=2.000000D+00 E=-5.320387D-01
MO Center= 7.4D-01, -1.3D-01, -2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.247500 8 Cl px 211 0.217120 8 Cl s
115 -0.175210 5 C px 122 -0.176015 5 C s
210 0.165713 8 Cl s 212 -0.164526 8 Cl px
117 0.148813 5 C pz 88 -0.137279 4 O px
91 -0.131455 4 O s 90 -0.124742 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.281590D-01
MO Center= -1.2D-01, 2.5D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207280 5 C py 187 -0.207056 7 Cl py
141 0.176538 6 Cl s 176 -0.176577 7 Cl s
151 -0.171856 6 Cl px 153 -0.160915 6 Cl pz
117 0.139197 5 C pz 140 0.137705 6 Cl s
175 -0.137729 7 Cl s 178 0.137613 7 Cl py
Vector 34 Occ=2.000000D+00 E=-4.837053D-01
MO Center= 1.6D-01, -8.9D-02, 8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.283471 5 C s 91 -0.219890 4 O s
123 -0.205282 5 C px 87 -0.184200 4 O s
115 0.183193 5 C px 221 -0.183436 8 Cl px
152 -0.155205 6 Cl py 157 -0.154742 6 Cl s
192 -0.154770 7 Cl s 187 0.138628 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.096013D-01
MO Center= -9.9D-02, -3.9D-01, 6.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.227901 4 O px 92 0.202179 4 O px
7 0.165900 1 O px 223 0.162871 8 Cl pz
84 0.156543 4 O px 61 0.154563 3 O px
11 0.145450 1 O px 122 0.139013 5 C s
186 -0.131520 7 Cl px 222 -0.127137 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.025724D-01
MO Center= 1.8D-01, -2.2D-01, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.260800 4 O py 93 0.238617 4 O py
85 0.179495 4 O py 151 0.176629 6 Cl px
90 0.175083 4 O pz 94 0.160194 4 O pz
188 0.150525 7 Cl pz 186 -0.141657 7 Cl px
222 -0.136510 8 Cl py 86 0.120500 4 O pz
Vector 37 Occ=2.000000D+00 E=-3.917213D-01
MO Center= -9.8D-01, -6.3D-01, 1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.253920 3 O py 66 0.222644 3 O py
8 -0.203177 1 O py 12 -0.174544 1 O py
58 0.174225 3 O py 63 0.170365 3 O pz
67 0.149389 3 O pz 4 -0.139320 1 O py
9 -0.136367 1 O pz 153 -0.134885 6 Cl pz
Vector 38 Occ=2.000000D+00 E=-3.812937D-01
MO Center= -4.9D-01, 1.3D-01, -4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.234161 6 Cl py 188 -0.223930 7 Cl pz
186 -0.214297 7 Cl px 7 -0.182938 1 O px
151 -0.182079 6 Cl px 122 -0.171898 5 C s
11 -0.156017 1 O px 143 -0.145350 6 Cl py
155 0.143303 6 Cl py 179 0.139321 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-3.712291D-01
MO Center= -3.2D-01, -4.3D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.286030 1 O px 11 0.253306 1 O px
188 -0.217746 7 Cl pz 3 0.196402 1 O px
153 -0.185055 6 Cl pz 152 0.153119 6 Cl py
191 -0.136583 7 Cl pz 179 0.135148 7 Cl pz
223 -0.122840 8 Cl pz 90 -0.119843 4 O pz
Vector 40 Occ=2.000000D+00 E=-3.709922D-01
MO Center= 5.9D-01, 8.9D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.299941 8 Cl py 153 0.213667 6 Cl pz
187 0.213139 7 Cl py 223 0.200985 8 Cl pz
213 -0.186640 8 Cl py 225 0.186867 8 Cl py
219 0.141297 8 Cl py 144 -0.136194 6 Cl pz
178 -0.136436 7 Cl py 8 -0.126508 1 O py
Vector 41 Occ=2.000000D+00 E=-3.572617D-01
MO Center= 1.7D-01, -5.1D-02, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.307992 8 Cl pz 63 0.202388 3 O pz
222 -0.201715 8 Cl py 214 -0.190483 8 Cl pz
226 0.190296 8 Cl pz 67 0.182315 3 O pz
186 -0.149768 7 Cl px 61 -0.146723 3 O px
88 -0.147307 4 O px 220 0.144361 8 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.435626D-01
MO Center= 4.8D-01, 2.8D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.243298 8 Cl pz 151 0.240135 6 Cl px
186 0.240370 7 Cl px 221 0.210580 8 Cl px
222 -0.207328 8 Cl py 226 0.164048 8 Cl pz
188 -0.160861 7 Cl pz 122 0.159405 5 C s
153 -0.159279 6 Cl pz 154 0.154791 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.429344D-01
MO Center= -2.3D-01, 4.2D-01, -5.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.379884 7 Cl pz 152 0.338681 6 Cl py
191 0.247645 7 Cl pz 179 -0.232499 7 Cl pz
155 0.220483 6 Cl py 143 -0.206874 6 Cl py
153 -0.177991 6 Cl pz 185 0.176508 7 Cl pz
149 0.156918 6 Cl py 222 0.128362 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.313052D-01
MO Center= 3.6D-01, 4.7D-01, -8.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.332144 7 Cl px 222 -0.290380 8 Cl py
151 -0.275257 6 Cl px 189 0.225658 7 Cl px
177 -0.201983 7 Cl px 225 -0.196036 8 Cl py
223 -0.195009 8 Cl pz 154 -0.186967 6 Cl px
152 0.182333 6 Cl py 213 0.176551 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.104730D-01
MO Center= -9.2D-01, -8.8D-01, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.365633 2 N py 35 0.316142 2 N py
157 -0.303446 6 Cl s 192 0.303946 7 Cl s
124 -0.251195 5 C py 40 0.245299 2 N pz
66 -0.242582 3 O py 12 -0.240090 1 O py
36 0.212097 2 N pz 31 0.209931 2 N py
Vector 46 Occ=0.000000D+00 E=-7.675124D-02
MO Center= 7.3D-01, 3.5D-01, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.397187 5 C s 227 -1.565344 8 Cl s
157 -1.036963 6 Cl s 192 -1.037084 7 Cl s
118 0.800759 5 C s 125 -0.571998 5 C pz
228 0.536112 8 Cl px 114 0.446320 5 C s
224 0.406285 8 Cl px 123 0.335030 5 C px
Vector 47 Occ=0.000000D+00 E=-6.098668D-02
MO Center= -5.7D-02, -3.7D-03, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.008067 5 C s 157 -1.840164 6 Cl s
192 -1.839769 7 Cl s 123 -1.670674 5 C px
41 -1.460316 2 N s 227 1.041915 8 Cl s
194 0.571337 7 Cl py 68 0.497220 3 O s
37 -0.469835 2 N s 160 -0.465908 6 Cl pz
Vector 48 Occ=0.000000D+00 E=-1.599055D-02
MO Center= -2.4D-01, 4.9D-01, -6.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.358634 6 Cl s 192 -1.358396 7 Cl s
124 0.878612 5 C py 194 0.612952 7 Cl py
125 0.589587 5 C pz 160 0.482939 6 Cl pz
120 0.465764 5 C py 158 0.447974 6 Cl px
190 0.319322 7 Cl py 121 0.312703 5 C pz
Vector 49 Occ=0.000000D+00 E=-7.442607D-03
MO Center= -8.3D-02, -1.1D-01, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.383212 5 C s 157 -1.233025 6 Cl s
192 -1.232257 7 Cl s 41 1.207254 2 N s
14 -0.825769 1 O s 95 -0.757366 4 O s
123 -0.717545 5 C px 194 0.706717 7 Cl py
160 -0.621004 6 Cl pz 37 0.614821 2 N s
Vector 50 Occ=0.000000D+00 E= 1.312207D-02
MO Center= 9.0D-01, 2.2D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.552372 8 Cl s 123 -3.667213 5 C px
122 -3.365319 5 C s 41 -1.976789 2 N s
228 -1.603807 8 Cl px 157 -1.115548 6 Cl s
192 -1.115594 7 Cl s 125 1.062029 5 C pz
68 0.769093 3 O s 14 0.571482 1 O s
Vector 51 Occ=0.000000D+00 E= 3.732228D-02
MO Center= 4.5D-01, 1.4D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.852043 5 C s 41 2.472147 2 N s
14 -1.780826 1 O s 192 -1.765240 7 Cl s
157 -1.743346 6 Cl s 123 -1.081992 5 C px
125 -1.046678 5 C pz 68 -0.965925 3 O s
124 0.936386 5 C py 228 -0.870858 8 Cl px
Vector 52 Occ=0.000000D+00 E= 3.755111D-02
MO Center= 1.5D-02, 3.2D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.933012 6 Cl s 192 -1.915526 7 Cl s
124 1.398359 5 C py 194 1.236834 7 Cl py
125 0.948619 5 C pz 160 0.901032 6 Cl pz
159 0.738427 6 Cl py 158 0.651972 6 Cl px
195 0.420224 7 Cl pz 190 -0.356316 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.288295D-02
MO Center= 3.3D-02, 2.9D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.518185 5 C s 123 -2.964433 5 C px
14 2.635065 1 O s 157 -2.583327 6 Cl s
192 -2.584090 7 Cl s 227 2.485079 8 Cl s
41 -2.044538 2 N s 44 -1.615740 2 N pz
194 1.335795 7 Cl py 160 -1.285858 6 Cl pz
Vector 54 Occ=0.000000D+00 E= 6.792411D-02
MO Center= -2.0D-01, -6.3D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.456496 5 C s 157 -2.912914 6 Cl s
192 -2.913206 7 Cl s 125 -2.697936 5 C pz
124 2.105310 5 C py 14 1.626389 1 O s
44 -1.470677 2 N pz 123 -1.433236 5 C px
159 -1.334176 6 Cl py 68 -1.228835 3 O s
Vector 55 Occ=0.000000D+00 E= 7.346225D-02
MO Center= 3.4D-01, 3.0D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.185423 5 C py 157 2.843230 6 Cl s
192 -2.846396 7 Cl s 125 2.138824 5 C pz
229 -0.938582 8 Cl py 158 0.834283 6 Cl px
193 -0.803411 7 Cl px 123 0.651639 5 C px
230 -0.631438 8 Cl pz 195 0.570681 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.617674D-02
MO Center= 6.4D-01, -2.2D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.884642 5 C s 157 -2.596094 6 Cl s
192 -2.589591 7 Cl s 123 -2.034667 5 C px
41 1.810782 2 N s 68 -1.670960 3 O s
42 -1.651385 2 N px 14 -1.533464 1 O s
95 1.132780 4 O s 230 -1.025946 8 Cl pz
Vector 57 Occ=0.000000D+00 E= 8.416874D-02
MO Center= -4.5D-02, 1.8D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 4.224966 5 C px 227 -3.676794 8 Cl s
68 -2.764317 3 O s 42 -2.179406 2 N px
41 2.030284 2 N s 125 -1.662099 5 C pz
228 1.431296 8 Cl px 95 1.423582 4 O s
193 -1.057796 7 Cl px 14 1.024618 1 O s
Vector 58 Occ=0.000000D+00 E= 8.980904D-02
MO Center= 4.3D-02, 6.0D-01, -9.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.549640 2 N s 227 -5.931718 8 Cl s
123 4.022962 5 C px 122 3.735050 5 C s
125 -3.178624 5 C pz 95 -2.058635 4 O s
14 -1.691657 1 O s 42 1.477729 2 N px
124 1.311776 5 C py 44 -0.935065 2 N pz
Vector 59 Occ=0.000000D+00 E= 9.042443D-02
MO Center= 4.6D-01, 4.2D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.616126 6 Cl s 192 -1.615793 7 Cl s
124 0.976943 5 C py 229 0.676527 8 Cl py
125 0.663151 5 C pz 154 0.549439 6 Cl px
190 0.515815 7 Cl py 158 -0.490318 6 Cl px
120 0.470687 5 C py 230 0.453370 8 Cl pz
Vector 60 Occ=0.000000D+00 E= 1.098314D-01
MO Center= 4.8D-01, 1.4D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.267340 5 C s 157 -13.092346 6 Cl s
192 -13.093487 7 Cl s 123 -8.812545 5 C px
194 4.094838 7 Cl py 41 -3.573810 2 N s
160 -3.446618 6 Cl pz 124 2.778375 5 C py
159 -2.063861 6 Cl py 44 1.679761 2 N pz
Vector 61 Occ=0.000000D+00 E= 1.174901D-01
MO Center= 6.3D-01, 4.6D-01, -8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.811662 8 Cl py 124 -1.500750 5 C py
193 -1.497741 7 Cl px 157 -1.285633 6 Cl s
192 1.288714 7 Cl s 158 1.220859 6 Cl px
230 1.216689 8 Cl pz 125 -1.007645 5 C pz
160 -0.890080 6 Cl pz 194 -0.691311 7 Cl py
Vector 62 Occ=0.000000D+00 E= 1.181282D-01
MO Center= 2.3D-01, 1.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 29.170229 5 C s 227 -11.823255 8 Cl s
157 -9.828629 6 Cl s 192 -9.818004 7 Cl s
125 -4.882709 5 C pz 95 -4.099460 4 O s
228 3.754125 8 Cl px 124 2.949805 5 C py
42 2.557619 2 N px 158 -2.518984 6 Cl px
Vector 63 Occ=0.000000D+00 E= 1.195554D-01
MO Center= -1.8D-01, 4.7D-01, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.212433 5 C py 157 6.482513 6 Cl s
192 -6.492884 7 Cl s 125 4.838608 5 C pz
195 -1.833224 7 Cl pz 159 -1.638610 6 Cl py
160 1.512328 6 Cl pz 123 1.478590 5 C px
193 -1.389658 7 Cl px 158 1.288569 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.276989D-01
MO Center= -4.5D-01, -7.5D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.709647 5 C s 157 -6.515208 6 Cl s
192 -6.523626 7 Cl s 68 -6.130002 3 O s
227 -5.648426 8 Cl s 14 3.861612 1 O s
41 3.860775 2 N s 44 -3.690226 2 N pz
95 -3.461505 4 O s 43 2.964701 2 N py
Vector 65 Occ=0.000000D+00 E= 1.388363D-01
MO Center= -3.8D-01, -3.1D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.686776 6 Cl s 192 -6.698213 7 Cl s
124 5.172281 5 C py 125 3.472435 5 C pz
194 1.831937 7 Cl py 43 -1.788992 2 N py
158 1.749556 6 Cl px 160 1.222374 6 Cl pz
193 -1.227419 7 Cl px 44 -1.202076 2 N pz
Vector 66 Occ=0.000000D+00 E= 1.451389D-01
MO Center= 2.9D-01, 2.0D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.366401 5 C s 157 -10.387547 6 Cl s
192 -10.379417 7 Cl s 227 -5.698933 8 Cl s
41 -4.547483 2 N s 42 -3.770498 2 N px
194 3.096709 7 Cl py 160 -2.340267 6 Cl pz
68 -2.306268 3 O s 158 -2.285844 6 Cl px
Vector 67 Occ=0.000000D+00 E= 1.631515D-01
MO Center= -1.0D+00, -1.2D-01, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.630162 5 C px 227 -12.261484 8 Cl s
157 7.973994 6 Cl s 192 7.976155 7 Cl s
122 -7.411219 5 C s 125 -5.878594 5 C pz
41 4.929905 2 N s 160 3.225357 6 Cl pz
14 -3.082365 1 O s 95 2.870805 4 O s
Vector 68 Occ=0.000000D+00 E= 1.707211D-01
MO Center= -3.0D-01, 6.9D-03, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.656575 6 Cl s 192 -5.679583 7 Cl s
194 2.297887 7 Cl py 160 1.883376 6 Cl pz
124 1.541364 5 C py 158 1.134135 6 Cl px
125 0.991582 5 C pz 43 0.877674 2 N py
159 0.857116 6 Cl py 141 -0.748265 6 Cl s
Vector 69 Occ=0.000000D+00 E= 1.709853D-01
MO Center= 2.4D-01, -6.5D-02, 2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.875666 2 N s 125 -5.711544 5 C pz
122 -4.133937 5 C s 124 3.973953 5 C py
227 3.209937 8 Cl s 230 2.010638 8 Cl pz
44 -1.958093 2 N pz 157 -1.912302 6 Cl s
42 1.896860 2 N px 192 -1.859969 7 Cl s
Vector 70 Occ=0.000000D+00 E= 1.925315D-01
MO Center= -3.8D-01, 3.2D-02, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 41.025467 5 C s 157 -13.017835 6 Cl s
192 -13.010318 7 Cl s 227 -12.463099 8 Cl s
41 -7.655836 2 N s 125 -4.032258 5 C pz
228 3.670142 8 Cl px 124 3.262909 5 C py
123 -2.728234 5 C px 194 2.535121 7 Cl py
Vector 71 Occ=0.000000D+00 E= 2.242465D-01
MO Center= 7.0D-03, -3.2D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -24.519621 5 C px 122 23.603500 5 C s
227 19.381549 8 Cl s 157 -18.009635 6 Cl s
192 -18.018096 7 Cl s 41 -10.205729 2 N s
194 4.583136 7 Cl py 160 -4.006761 6 Cl pz
68 3.868027 3 O s 228 -3.837299 8 Cl px
Vector 72 Occ=0.000000D+00 E= 2.448404D-01
MO Center= -7.3D-01, -8.3D-01, 1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.879580 6 Cl s 192 -5.809677 7 Cl s
124 2.734168 5 C py 125 1.832355 5 C pz
194 1.783953 7 Cl py 160 1.686023 6 Cl pz
16 -1.637163 1 O py 43 1.358816 2 N py
17 -1.099231 1 O pz 44 0.910864 2 N pz
Vector 73 Occ=0.000000D+00 E= 2.489591D-01
MO Center= -1.9D-01, -6.1D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.833922 5 C s 157 -20.402897 6 Cl s
192 -20.396012 7 Cl s 123 -17.387366 5 C px
41 -8.405753 2 N s 227 7.903940 8 Cl s
194 5.178105 7 Cl py 160 -4.329735 6 Cl pz
42 2.998368 2 N px 159 -2.686228 6 Cl py
Vector 74 Occ=0.000000D+00 E= 2.525594D-01
MO Center= -7.0D-01, -3.9D-01, 8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.383027 7 Cl s 157 8.298357 6 Cl s
124 7.222204 5 C py 125 4.858612 5 C pz
43 -2.402350 2 N py 70 1.966635 3 O py
194 1.889265 7 Cl py 44 -1.629663 2 N pz
160 1.629047 6 Cl pz 123 1.467356 5 C px
Vector 75 Occ=0.000000D+00 E= 2.582160D-01
MO Center= -2.8D-01, -7.6D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.652562 5 C s 227 -11.755527 8 Cl s
41 -9.696852 2 N s 42 -5.297389 2 N px
123 5.294429 5 C px 14 4.842251 1 O s
228 2.542831 8 Cl px 157 -2.495095 6 Cl s
192 -2.425420 7 Cl s 98 2.293545 4 O pz
Vector 76 Occ=0.000000D+00 E= 2.637139D-01
MO Center= -1.2D-01, -7.5D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.910922 8 Cl s 122 -15.973614 5 C s
123 -12.265350 5 C px 125 4.804032 5 C pz
44 -4.464125 2 N pz 228 -4.013327 8 Cl px
43 2.997864 2 N py 14 2.886613 1 O s
71 2.359582 3 O pz 68 -2.233944 3 O s
Vector 77 Occ=0.000000D+00 E= 2.777531D-01
MO Center= -8.5D-01, -6.1D-01, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.968832 2 N s 227 -5.823107 8 Cl s
123 5.218925 5 C px 95 -3.353353 4 O s
122 2.394074 5 C s 14 -1.871867 1 O s
42 1.360331 2 N px 44 -1.346659 2 N pz
37 -1.231803 2 N s 228 1.222167 8 Cl px
Vector 78 Occ=0.000000D+00 E= 2.965619D-01
MO Center= 3.5D-02, -6.5D-01, 9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.321669 5 C py 157 6.840506 6 Cl s
192 -6.772215 7 Cl s 125 4.913603 5 C pz
43 3.046790 2 N py 97 -2.906813 4 O py
44 2.038801 2 N pz 98 -1.954501 4 O pz
70 -1.591110 3 O py 123 1.518498 5 C px
Vector 79 Occ=0.000000D+00 E= 3.038608D-01
MO Center= 2.2D-01, -2.8D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 47.660176 5 C s 41 -22.819530 2 N s
157 -19.129438 6 Cl s 192 -19.146920 7 Cl s
123 -11.993845 5 C px 68 5.136941 3 O s
44 4.814750 2 N pz 194 4.773621 7 Cl py
96 -4.345020 4 O px 160 -3.846295 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.140197D-01
MO Center= -2.4D-01, -7.9D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.647982 5 C s 157 -11.143532 6 Cl s
192 -11.154150 7 Cl s 68 -6.354042 3 O s
41 6.003170 2 N s 95 -5.272448 4 O s
123 -5.151874 5 C px 42 -3.681377 2 N px
14 -3.458577 1 O s 194 2.951007 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.293051D-01
MO Center= 2.7D-01, 4.9D-01, -8.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.191385 5 C py 125 2.144304 5 C pz
194 -1.143573 7 Cl py 43 -1.086915 2 N py
190 0.971547 7 Cl py 229 -0.974944 8 Cl py
160 -0.887205 6 Cl pz 159 -0.868036 6 Cl py
97 -0.753559 4 O py 156 0.742281 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.315117D-01
MO Center= -1.6D-01, 1.2D-02, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.151154 4 O s 227 -4.948218 8 Cl s
44 4.900560 2 N pz 122 3.913131 5 C s
14 -3.377998 1 O s 42 -2.791561 2 N px
43 -2.718843 2 N py 98 -2.268246 4 O pz
228 2.241798 8 Cl px 125 -2.048078 5 C pz
Vector 83 Occ=0.000000D+00 E= 3.411551D-01
MO Center= -1.5D-01, -7.3D-02, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.555797 5 C s 123 -13.841508 5 C px
157 -10.157269 6 Cl s 192 -10.159800 7 Cl s
227 9.776382 8 Cl s 68 -9.720865 3 O s
42 -5.671682 2 N px 125 5.656270 5 C pz
98 4.050143 4 O pz 160 -3.220838 6 Cl pz
Vector 84 Occ=0.000000D+00 E= 3.641285D-01
MO Center= -3.8D-01, -4.7D-01, 8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.245227 5 C s 157 -11.904141 6 Cl s
192 -11.907378 7 Cl s 95 -8.112415 4 O s
123 -7.770309 5 C px 14 7.206187 1 O s
41 -6.114175 2 N s 44 -3.339423 2 N pz
194 3.064616 7 Cl py 68 2.794935 3 O s
Vector 85 Occ=0.000000D+00 E= 3.738164D-01
MO Center= -3.9D-01, 3.9D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.120065 6 Cl s 192 -1.096130 7 Cl s
155 0.930685 6 Cl py 195 -0.886003 7 Cl pz
191 0.795492 7 Cl pz 190 0.772400 7 Cl py
159 -0.734566 6 Cl py 154 0.523854 6 Cl px
124 0.520134 5 C py 43 0.484094 2 N py
Vector 86 Occ=0.000000D+00 E= 3.959616D-01
MO Center= -9.2D-02, -3.5D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -9.983310 8 Cl s 123 9.764744 5 C px
95 9.315467 4 O s 42 -7.386276 2 N px
68 -7.205550 3 O s 14 5.063281 1 O s
157 3.517659 6 Cl s 192 3.521618 7 Cl s
118 -2.739147 5 C s 125 -2.536685 5 C pz
Vector 87 Occ=0.000000D+00 E= 4.018880D-01
MO Center= -3.7D-01, 3.7D-01, -4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.937798 2 N s 122 -5.445872 5 C s
95 -3.897291 4 O s 125 -3.275297 5 C pz
123 2.867939 5 C px 157 2.670211 6 Cl s
192 2.670001 7 Cl s 227 -2.580979 8 Cl s
42 2.543147 2 N px 96 2.085267 4 O px
Vector 88 Occ=0.000000D+00 E= 4.091406D-01
MO Center= 4.0D-01, 4.5D-01, -7.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.007238 5 C py 190 1.386023 7 Cl py
121 1.346378 5 C pz 154 1.231736 6 Cl px
43 1.092874 2 N py 141 0.975136 6 Cl s
176 -0.975551 7 Cl s 156 0.965217 6 Cl pz
189 -0.840395 7 Cl px 225 -0.817649 8 Cl py
Vector 89 Occ=0.000000D+00 E= 4.192742D-01
MO Center= 1.4D+00, 1.1D-01, -5.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -8.857923 8 Cl s 123 8.384578 5 C px
41 4.624994 2 N s 157 3.703501 6 Cl s
192 3.705444 7 Cl s 14 2.511592 1 O s
98 -2.348046 4 O pz 125 -2.351681 5 C pz
122 -2.317832 5 C s 95 -1.711103 4 O s
Vector 90 Occ=0.000000D+00 E= 4.201175D-01
MO Center= -9.8D-02, 4.6D-01, -6.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.141072 7 Cl px 43 1.044058 2 N py
193 -0.908041 7 Cl px 154 -0.898059 6 Cl px
124 -0.870462 5 C py 158 0.807794 6 Cl px
156 0.720387 6 Cl pz 44 0.707853 2 N pz
190 0.598686 7 Cl py 155 0.591392 6 Cl py
Vector 91 Occ=0.000000D+00 E= 4.240104D-01
MO Center= 9.4D-01, 3.9D-01, -8.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.379411 8 Cl py 229 -1.190384 8 Cl py
193 0.937602 7 Cl px 226 0.925012 8 Cl pz
230 -0.798171 8 Cl pz 158 -0.732375 6 Cl px
189 -0.704418 7 Cl px 154 0.645658 6 Cl px
160 0.567226 6 Cl pz 222 -0.556170 8 Cl py
Vector 92 Occ=0.000000D+00 E= 4.248886D-01
MO Center= 2.2D-02, 4.2D-01, -6.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.427501 5 C s 95 3.688879 4 O s
14 -3.588062 1 O s 44 3.558611 2 N pz
227 -3.326002 8 Cl s 41 -2.278408 2 N s
43 -2.222845 2 N py 68 2.118027 3 O s
157 -2.115162 6 Cl s 192 -2.111279 7 Cl s
Vector 93 Occ=0.000000D+00 E= 4.319397D-01
MO Center= 2.3D-01, -9.1D-02, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.500083 8 Cl s 123 -10.488502 5 C px
14 -8.917087 1 O s 42 7.606446 2 N px
68 7.092892 3 O s 122 -7.004602 5 C s
95 -3.540190 4 O s 43 -2.929242 2 N py
224 -2.187706 8 Cl px 192 -2.078276 7 Cl s
Vector 94 Occ=0.000000D+00 E= 4.353223D-01
MO Center= -1.8D-01, 5.8D-01, -8.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.549072 5 C py 156 -1.349083 6 Cl pz
190 -1.158016 7 Cl py 125 1.038055 5 C pz
195 -1.029315 7 Cl pz 191 1.013185 7 Cl pz
159 -0.928021 6 Cl py 120 -0.913326 5 C py
160 0.666303 6 Cl pz 155 0.655817 6 Cl py
Vector 95 Occ=0.000000D+00 E= 4.438398D-01
MO Center= 6.3D-01, 1.0D-01, -3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.533854 5 C s 157 -12.049006 6 Cl s
192 -12.048770 7 Cl s 95 -9.306786 4 O s
14 7.508246 1 O s 123 -6.759266 5 C px
44 -4.709150 2 N pz 68 -4.449615 3 O s
227 -3.639769 8 Cl s 43 3.468439 2 N py
Vector 96 Occ=0.000000D+00 E= 4.563791D-01
MO Center= 5.5D-01, 3.2D-01, -6.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.084554 2 N py 70 -0.858267 3 O py
44 0.719810 2 N pz 97 -0.634376 4 O py
71 -0.577611 3 O pz 238 0.449665 8 Cl d 0
157 -0.435532 6 Cl s 225 0.430694 8 Cl py
98 -0.421988 4 O pz 192 0.392743 7 Cl s
Vector 97 Occ=0.000000D+00 E= 4.651408D-01
MO Center= -2.1D-01, -2.9D-01, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.398138 5 C s 14 8.930693 1 O s
157 -6.205958 6 Cl s 192 -6.209398 7 Cl s
68 -6.147583 3 O s 41 -5.563812 2 N s
123 -4.983353 5 C px 125 4.894732 5 C pz
42 -4.199520 2 N px 95 -3.561779 4 O s
Vector 98 Occ=0.000000D+00 E= 4.701437D-01
MO Center= 1.1D-01, 3.5D-01, -5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.500571 5 C s 157 -16.209546 6 Cl s
192 -16.217279 7 Cl s 123 -12.193242 5 C px
227 7.107684 8 Cl s 68 -4.422368 3 O s
41 -4.233945 2 N s 98 3.949827 4 O pz
194 3.621386 7 Cl py 95 -3.228244 4 O s
Vector 99 Occ=0.000000D+00 E= 4.781321D-01
MO Center= 4.2D-01, 3.4D-02, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.927128 5 C s 68 -8.716874 3 O s
14 7.049638 1 O s 157 -6.726829 6 Cl s
192 -6.731174 7 Cl s 42 -4.493620 2 N px
44 -4.290967 2 N pz 43 3.800782 2 N py
95 -3.594456 4 O s 123 -3.259662 5 C px
Vector 100 Occ=0.000000D+00 E= 4.800773D-01
MO Center= -1.7D-01, 5.3D-01, -7.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.692667 6 Cl pz 191 -0.586856 7 Cl pz
225 0.579728 8 Cl py 195 0.495326 7 Cl pz
190 0.442346 7 Cl py 203 0.427753 7 Cl d 0
192 -0.408819 7 Cl s 226 0.387265 8 Cl pz
43 -0.376644 2 N py 159 0.378358 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.365172D-01
MO Center= 1.0D-01, 3.9D-01, -6.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.490875 6 Cl s 192 -6.351447 7 Cl s
124 4.500728 5 C py 125 3.020409 5 C pz
120 1.721822 5 C py 160 1.426506 6 Cl pz
194 1.395043 7 Cl py 155 1.355662 6 Cl py
191 1.268523 7 Cl pz 121 1.146941 5 C pz
Vector 102 Occ=0.000000D+00 E= 5.376342D-01
MO Center= -4.1D-01, 3.2D-01, -3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.106003 5 C s 41 -6.177847 2 N s
192 -5.116511 7 Cl s 157 -4.986845 6 Cl s
68 4.683328 3 O s 123 -3.204482 5 C px
44 2.934032 2 N pz 69 1.949435 3 O px
14 -1.914635 1 O s 43 -1.793180 2 N py
Vector 103 Occ=0.000000D+00 E= 5.387524D-01
MO Center= -2.8D-01, 1.2D-01, -8.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.929759 5 C s 123 -15.070367 5 C px
157 -13.187019 6 Cl s 192 -13.206776 7 Cl s
227 9.241236 8 Cl s 41 -8.982493 2 N s
95 -7.507697 4 O s 14 5.472561 1 O s
68 -4.044619 3 O s 194 3.141228 7 Cl py
Vector 104 Occ=0.000000D+00 E= 5.975285D-01
MO Center= 5.7D-01, -1.3D-01, 1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.763887 5 C s 41 -13.923514 2 N s
157 -7.904024 6 Cl s 192 -7.905322 7 Cl s
123 -4.465386 5 C px 98 4.363236 4 O pz
68 4.135366 3 O s 96 -3.876011 4 O px
44 2.335411 2 N pz 42 -2.214759 2 N px
Vector 105 Occ=0.000000D+00 E= 6.336118D-01
MO Center= 3.4D-01, 4.9D-01, -8.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.138139 7 Cl px 225 -1.049139 8 Cl py
154 -0.900403 6 Cl px 193 -0.851166 7 Cl px
155 0.777426 6 Cl py 229 0.721102 8 Cl py
158 0.715670 6 Cl px 226 -0.704643 8 Cl pz
159 -0.507471 6 Cl py 230 0.484434 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.474163D-01
MO Center= -1.1D-01, 4.4D-01, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.255949 6 Cl s 192 -4.253637 7 Cl s
124 1.422377 5 C py 120 1.100726 5 C py
190 1.096323 7 Cl py 194 1.064075 7 Cl py
125 0.954308 5 C pz 160 0.903397 6 Cl pz
154 0.833961 6 Cl px 156 0.812544 6 Cl pz
Vector 107 Occ=0.000000D+00 E= 6.652246D-01
MO Center= 5.4D-01, 4.2D-01, -7.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.850840 5 C s 157 -13.474635 6 Cl s
192 -13.475227 7 Cl s 123 -11.341772 5 C px
227 8.589353 8 Cl s 41 -7.681941 2 N s
194 3.161723 7 Cl py 98 2.963458 4 O pz
160 -2.587194 6 Cl pz 95 -2.520195 4 O s
Vector 108 Occ=0.000000D+00 E= 6.969189D-01
MO Center= 2.7D-01, 3.6D-01, -6.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -10.299933 5 C px 227 9.709689 8 Cl s
122 9.379537 5 C s 157 -6.751541 6 Cl s
192 -6.750974 7 Cl s 41 -6.424412 2 N s
125 3.125638 5 C pz 194 1.785866 7 Cl py
228 -1.777914 8 Cl px 160 -1.673702 6 Cl pz
Vector 109 Occ=0.000000D+00 E= 7.344105D-01
MO Center= -6.6D-01, -6.8D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.474356 6 Cl s 192 -3.486213 7 Cl s
124 2.926266 5 C py 125 1.966592 5 C pz
39 1.682276 2 N py 40 1.127403 2 N pz
43 -1.071038 2 N py 158 0.751201 6 Cl px
44 -0.718167 2 N pz 35 -0.631206 2 N py
Vector 110 Occ=0.000000D+00 E= 7.416478D-01
MO Center= 1.5D-01, -1.0D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.664246 8 Cl s 123 -7.072653 5 C px
157 -3.518700 6 Cl s 192 -3.524769 7 Cl s
14 -2.568925 1 O s 118 -2.546942 5 C s
40 2.078946 2 N pz 95 2.005823 4 O s
68 1.684590 3 O s 228 -1.541767 8 Cl px
Vector 111 Occ=0.000000D+00 E= 8.132118D-01
MO Center= 1.9D-01, 1.1D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.573192 5 C py 121 1.726453 5 C pz
141 1.204181 6 Cl s 176 -1.204407 7 Cl s
124 -0.895426 5 C py 157 -0.720958 6 Cl s
192 0.715162 7 Cl s 225 -0.680497 8 Cl py
191 -0.668300 7 Cl pz 155 -0.631443 6 Cl py
Vector 112 Occ=0.000000D+00 E= 8.354625D-01
MO Center= -5.6D-01, -2.5D-01, 5.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.501451 2 N s 68 -4.773134 3 O s
227 -3.469782 8 Cl s 123 3.259132 5 C px
38 -2.903213 2 N px 121 2.365200 5 C pz
125 -2.247385 5 C pz 14 -2.158867 1 O s
118 1.877956 5 C s 40 1.699453 2 N pz
Vector 113 Occ=0.000000D+00 E= 8.740640D-01
MO Center= -6.3D-01, -6.6D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.159395 7 Cl s 157 4.136487 6 Cl s
124 2.301470 5 C py 125 1.543472 5 C pz
194 0.976426 7 Cl py 120 0.865365 5 C py
160 0.781925 6 Cl pz 158 0.663989 6 Cl px
190 0.606864 7 Cl py 97 -0.597775 4 O py
Vector 114 Occ=0.000000D+00 E= 8.830306D-01
MO Center= -4.5D-01, -2.7D-01, 5.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.475301 5 C s 41 -11.309347 2 N s
157 -9.924672 6 Cl s 192 -9.916898 7 Cl s
123 -7.840223 5 C px 37 3.389272 2 N s
44 2.927327 2 N pz 68 2.660993 3 O s
194 2.303821 7 Cl py 118 -2.094238 5 C s
Vector 115 Occ=0.000000D+00 E= 8.996914D-01
MO Center= -3.9D-01, -3.5D-01, 6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.910909 5 C s 95 -8.523385 4 O s
157 -5.274120 6 Cl s 192 -5.270879 7 Cl s
121 3.901272 5 C pz 123 -3.606728 5 C px
68 3.572045 3 O s 118 3.550798 5 C s
38 2.809191 2 N px 37 -2.622908 2 N s
Vector 116 Occ=0.000000D+00 E= 9.112789D-01
MO Center= 2.4D-01, -4.0D-01, 5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.009103 5 C s 37 -4.290928 2 N s
123 3.766808 5 C px 10 3.552207 1 O s
122 -3.406091 5 C s 14 3.382235 1 O s
119 3.327510 5 C px 40 -3.148272 2 N pz
95 -2.992232 4 O s 98 2.895065 4 O pz
Vector 117 Occ=0.000000D+00 E= 9.648179D-01
MO Center= -4.6D-01, -8.3D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.713719 5 C s 95 -5.564330 4 O s
227 -3.167834 8 Cl s 38 2.308849 2 N px
157 -1.891386 6 Cl s 192 -1.890312 7 Cl s
14 1.874732 1 O s 64 1.792086 3 O s
44 -1.606775 2 N pz 65 1.532774 3 O px
Vector 118 Occ=0.000000D+00 E= 9.749641D-01
MO Center= 1.8D-01, -4.8D-01, 6.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.029576 5 C s 157 -5.881018 6 Cl s
192 -5.880040 7 Cl s 41 -3.358036 2 N s
123 -3.035119 5 C px 227 -1.696943 8 Cl s
96 -1.383728 4 O px 194 1.364741 7 Cl py
119 1.224799 5 C px 38 -1.204987 2 N px
Vector 119 Occ=0.000000D+00 E= 1.006404D+00
MO Center= -9.6D-01, -5.4D-01, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.116793 3 O py 124 -1.108990 5 C py
157 -1.099007 6 Cl s 192 1.101175 7 Cl s
12 -0.877434 1 O py 70 -0.880953 3 O py
67 0.749987 3 O pz 125 -0.743313 5 C pz
141 -0.676178 6 Cl s 176 0.675739 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.014758D+00
MO Center= 3.7D-02, -5.1D-01, 7.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.602926 5 C py 157 1.884820 6 Cl s
192 -1.880897 7 Cl s 125 1.747353 5 C pz
97 -1.422039 4 O py 98 -0.956505 4 O pz
120 0.785811 5 C py 93 0.606812 4 O py
131 0.584092 5 C d -2 123 0.536044 5 C px
Vector 121 Occ=0.000000D+00 E= 1.026129D+00
MO Center= 1.1D-01, -1.9D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.299779 5 C s 37 4.056917 2 N s
95 3.403392 4 O s 14 -3.365010 1 O s
157 2.848550 6 Cl s 192 2.854351 7 Cl s
10 -2.242489 1 O s 41 -1.978453 2 N s
123 1.840690 5 C px 98 1.813110 4 O pz
Vector 122 Occ=0.000000D+00 E= 1.055857D+00
MO Center= -1.8D-01, -7.9D-01, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.247787 1 O py 157 1.136713 6 Cl s
192 -1.135376 7 Cl s 16 -1.068120 1 O py
43 1.071337 2 N py 13 0.838287 1 O pz
44 0.721537 2 N pz 17 -0.716966 1 O pz
140 0.538055 6 Cl s 141 -0.536776 6 Cl s
Vector 123 Occ=0.000000D+00 E= 1.064152D+00
MO Center= -4.2D-01, -4.2D-01, 7.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.008242 5 C s 37 6.782594 2 N s
118 5.545504 5 C s 68 -5.287441 3 O s
95 -3.335569 4 O s 98 3.302179 4 O pz
157 -3.029718 6 Cl s 192 -3.033026 7 Cl s
64 -2.960464 3 O s 42 -2.791045 2 N px
Vector 124 Occ=0.000000D+00 E= 1.088154D+00
MO Center= -7.0D-01, -6.7D-01, 1.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.428801 5 C s 14 9.220140 1 O s
68 -7.721064 3 O s 157 -6.717961 6 Cl s
192 -6.725125 7 Cl s 40 -5.159567 2 N pz
123 -4.900363 5 C px 10 4.809100 1 O s
38 -4.637091 2 N px 39 4.413476 2 N py
Vector 125 Occ=0.000000D+00 E= 1.092044D+00
MO Center= -7.6D-01, -9.5D-01, 1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.941102 3 O s 41 -6.112230 2 N s
95 5.747045 4 O s 37 -4.909977 2 N s
118 -3.648607 5 C s 44 3.359585 2 N pz
38 3.314274 2 N px 64 2.616359 3 O s
65 2.395580 3 O px 43 -2.238160 2 N py
Vector 126 Occ=0.000000D+00 E= 1.093907D+00
MO Center= -7.1D-01, -4.9D-01, 9.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.331928 2 N py 66 1.052789 3 O py
70 -0.952851 3 O py 16 -0.854210 1 O py
44 0.840743 2 N pz 124 -0.839539 5 C py
12 0.803415 1 O py 176 0.747603 7 Cl s
141 -0.739454 6 Cl s 67 0.689834 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.122736D+00
MO Center= -7.1D-01, 1.2D-01, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.701298 6 Cl s 192 -2.700197 7 Cl s
141 -1.858546 6 Cl s 176 1.857841 7 Cl s
140 1.468432 6 Cl s 175 -1.468398 7 Cl s
194 1.230005 7 Cl py 160 1.022941 6 Cl pz
124 0.883875 5 C py 190 -0.757303 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.137096D+00
MO Center= -2.1D-01, -2.7D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.073273 5 C s 95 -6.131085 4 O s
118 5.455760 5 C s 37 5.080218 2 N s
157 -4.741585 6 Cl s 192 -4.737087 7 Cl s
14 -3.070631 1 O s 121 3.026554 5 C pz
91 -2.855653 4 O s 41 2.770642 2 N s
Vector 129 Occ=0.000000D+00 E= 1.165526D+00
MO Center= -5.8D-01, -3.0D-01, 6.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.867646 8 Cl s 123 -6.040304 5 C px
42 5.471838 2 N px 95 -4.779818 4 O s
14 -4.033955 1 O s 118 3.901724 5 C s
122 -3.767668 5 C s 68 3.584907 3 O s
211 -2.652606 8 Cl s 228 -2.354833 8 Cl px
Vector 130 Occ=0.000000D+00 E= 1.194593D+00
MO Center= 1.5D-01, -6.9D-01, 9.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.027395 5 C py 157 2.965670 6 Cl s
192 -2.957245 7 Cl s 125 2.032023 5 C pz
93 1.836430 4 O py 97 -1.698064 4 O py
94 1.232507 4 O pz 43 1.216125 2 N py
98 -1.142137 4 O pz 44 0.820220 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.205433D+00
MO Center= -2.5D-02, 3.5D-02, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.474171 5 C px 227 -5.539361 8 Cl s
122 -4.499534 5 C s 157 3.871862 6 Cl s
192 3.877979 7 Cl s 118 -3.843591 5 C s
14 -2.826975 1 O s 41 2.632644 2 N s
141 2.410637 6 Cl s 176 2.408184 7 Cl s
Vector 132 Occ=0.000000D+00 E= 1.231300D+00
MO Center= 9.1D-01, -2.2D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.797012 5 C s 41 -7.501300 2 N s
157 -6.677682 6 Cl s 192 -6.682944 7 Cl s
123 -5.143911 5 C px 211 -4.517979 8 Cl s
42 -2.994752 2 N px 227 2.851547 8 Cl s
14 2.606415 1 O s 119 2.495680 5 C px
Vector 133 Occ=0.000000D+00 E= 1.250910D+00
MO Center= -1.1D-01, 2.3D-01, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.272511 6 Cl s 176 -4.269767 7 Cl s
120 4.235636 5 C py 121 2.845142 5 C pz
157 -2.327495 6 Cl s 192 2.316897 7 Cl s
124 -1.897217 5 C py 190 1.539134 7 Cl py
125 -1.273044 5 C pz 154 1.260705 6 Cl px
Vector 134 Occ=0.000000D+00 E= 1.277168D+00
MO Center= 3.3D-01, -9.0D-02, 3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.304119 5 C s 157 -4.271059 6 Cl s
192 -4.272493 7 Cl s 211 3.770031 8 Cl s
41 -3.355449 2 N s 95 -3.354844 4 O s
119 -3.291179 5 C px 38 2.668950 2 N px
92 2.247971 4 O px 121 2.063708 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.305036D+00
MO Center= 9.9D-02, -8.6D-03, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.845354 5 C s 157 -6.840293 6 Cl s
192 -6.843001 7 Cl s 14 6.160933 1 O s
41 -6.094646 2 N s 123 -5.074155 5 C px
68 -4.105910 3 O s 141 -3.870209 6 Cl s
176 -3.874753 7 Cl s 119 -3.592550 5 C px
Vector 136 Occ=0.000000D+00 E= 1.407937D+00
MO Center= -2.4D-01, -9.2D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.900785 5 C s 37 -4.387999 2 N s
157 -3.944329 6 Cl s 192 -3.946998 7 Cl s
118 3.474022 5 C s 123 -2.489897 5 C px
121 2.466412 5 C pz 41 -2.277740 2 N s
40 2.210426 2 N pz 98 2.186919 4 O pz
Vector 137 Occ=0.000000D+00 E= 1.463896D+00
MO Center= -1.2D+00, -8.9D-01, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.583741 3 O d 0 23 0.516896 1 O d -2
157 -0.418707 6 Cl s 192 0.399840 7 Cl s
26 -0.364113 1 O d 1 120 0.365901 5 C py
81 0.295075 3 O d 2 78 0.290042 3 O d -1
121 0.247468 5 C pz 176 -0.232862 7 Cl s
Vector 138 Occ=0.000000D+00 E= 1.490830D+00
MO Center= -5.6D-01, -3.5D-01, 7.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.321265 5 C s 157 -4.030363 6 Cl s
192 -4.031914 7 Cl s 41 -3.614602 2 N s
123 -2.919489 5 C px 37 -2.248080 2 N s
10 1.729750 1 O s 98 1.350312 4 O pz
119 -1.351100 5 C px 227 1.010717 8 Cl s
Vector 139 Occ=0.000000D+00 E= 1.504604D+00
MO Center= -1.3D+00, -9.6D-01, 1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.901215 2 N s 122 -5.540598 5 C s
68 -5.460503 3 O s 64 4.443109 3 O s
10 4.133714 1 O s 14 -4.095934 1 O s
37 -3.919051 2 N s 95 3.257216 4 O s
42 -2.199918 2 N px 227 1.685750 8 Cl s
Vector 140 Occ=0.000000D+00 E= 1.508269D+00
MO Center= -6.2D-01, -7.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.365702 6 Cl s 192 -1.335611 7 Cl s
120 1.321745 5 C py 141 1.057471 6 Cl s
176 -1.054126 7 Cl s 124 1.047798 5 C py
121 0.886127 5 C pz 125 0.701511 5 C pz
190 0.585705 7 Cl py 97 -0.534670 4 O py
Vector 141 Occ=0.000000D+00 E= 1.614691D+00
MO Center= -2.6D-01, -8.0D-01, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.643622 4 O s 68 -3.211338 3 O s
42 -3.064300 2 N px 123 2.916165 5 C px
91 -2.696305 4 O s 14 2.640243 1 O s
227 -2.647378 8 Cl s 37 2.245455 2 N s
41 -1.981183 2 N s 10 -1.812938 1 O s
Vector 142 Occ=0.000000D+00 E= 1.639558D+00
MO Center= -8.7D-01, -7.9D-01, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.393661 1 O s 68 -7.860496 3 O s
95 -5.858186 4 O s 122 5.351299 5 C s
44 -4.263112 2 N pz 43 3.337547 2 N py
64 3.201012 3 O s 42 -2.331458 2 N px
10 -2.088537 1 O s 41 1.773683 2 N s
Vector 143 Occ=0.000000D+00 E= 1.720116D+00
MO Center= -8.9D-01, -9.0D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.643026 1 O s 64 -4.658124 3 O s
40 -4.060784 2 N pz 39 3.407824 2 N py
38 -3.337894 2 N px 68 2.771379 3 O s
37 -1.928533 2 N s 41 -1.599267 2 N s
13 -1.511294 1 O pz 65 -1.390233 3 O px
Vector 144 Occ=0.000000D+00 E= 1.736936D+00
MO Center= -5.5D-01, -4.8D-01, 8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.663428 5 C s 41 -2.293954 2 N s
10 -2.087740 1 O s 123 -1.965186 5 C px
157 -1.872158 6 Cl s 192 -1.872078 7 Cl s
38 1.452709 2 N px 37 1.317238 2 N s
40 0.974386 2 N pz 39 -0.950978 2 N py
Vector 145 Occ=0.000000D+00 E= 1.794511D+00
MO Center= -4.9D-01, -7.6D-01, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.848613 5 C s 91 -4.882953 4 O s
118 4.051908 5 C s 157 -3.271811 6 Cl s
192 -3.278422 7 Cl s 95 -3.204563 4 O s
38 3.163497 2 N px 37 -2.692893 2 N s
121 2.403281 5 C pz 14 2.263319 1 O s
Vector 146 Occ=0.000000D+00 E= 1.811705D+00
MO Center= 1.9D-01, -3.9D-01, 5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.100504 4 O py 120 -1.001452 5 C py
124 0.985002 5 C py 133 -0.825316 5 C d 0
157 0.790970 6 Cl s 192 -0.767217 7 Cl s
94 0.733748 4 O pz 121 -0.683108 5 C pz
106 -0.673227 4 O d 0 125 0.665296 5 C pz
Vector 147 Occ=0.000000D+00 E= 1.857578D+00
MO Center= -4.8D-01, -8.8D-01, 1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.871693 5 C s 37 4.227585 2 N s
41 -4.208888 2 N s 157 -3.019351 6 Cl s
192 -3.008028 7 Cl s 123 -2.160061 5 C px
10 -1.995392 1 O s 14 1.991502 1 O s
64 -1.420037 3 O s 42 -1.225795 2 N px
Vector 148 Occ=0.000000D+00 E= 1.865689D+00
MO Center= -5.0D-01, -6.9D-01, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.995126 2 N py 192 -0.922018 7 Cl s
157 0.889409 6 Cl s 124 0.838176 5 C py
40 0.668319 2 N pz 125 0.567837 5 C pz
104 0.558834 4 O d -2 120 0.518625 5 C py
66 -0.514032 3 O py 77 -0.490264 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.082798D+00
MO Center= -6.9D-01, -8.3D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.660795 2 N d 0 50 0.643942 2 N d -2
12 0.560772 1 O py 124 -0.531623 5 C py
39 -0.492597 2 N py 157 -0.488842 6 Cl s
79 0.485616 3 O d 0 192 0.483586 7 Cl s
25 -0.471553 1 O d 0 27 -0.445879 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.149649D+00
MO Center= 3.8D-01, -3.8D-01, 4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.613849 5 C s 95 -2.847952 4 O s
157 -2.671788 6 Cl s 192 -2.672832 7 Cl s
118 2.650226 5 C s 94 2.608616 4 O pz
121 2.061629 5 C pz 38 -1.737957 2 N px
41 1.702876 2 N s 93 -1.631383 4 O py
Vector 151 Occ=0.000000D+00 E= 2.220249D+00
MO Center= 7.6D-01, 4.0D-01, -8.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.212788 8 Cl py 219 1.116779 8 Cl py
186 1.014660 7 Cl px 183 -0.924018 7 Cl px
151 -0.887002 6 Cl px 225 0.850455 8 Cl py
223 -0.814211 8 Cl pz 148 0.802818 6 Cl px
189 -0.754590 7 Cl px 220 0.749748 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.225777D+00
MO Center= -1.4D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.289013 6 Cl py 188 1.175920 7 Cl pz
149 -1.148113 6 Cl py 185 -1.064155 7 Cl pz
155 -0.815394 6 Cl py 191 -0.771836 7 Cl pz
157 -0.690612 6 Cl s 192 0.692217 7 Cl s
124 -0.616241 5 C py 222 0.603853 8 Cl py
Vector 153 Occ=0.000000D+00 E= 2.239551D+00
MO Center= 4.6D-01, 2.5D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.570332 5 C s 41 -3.115477 2 N s
91 -2.766797 4 O s 37 2.709657 2 N s
227 -2.042473 8 Cl s 68 1.829657 3 O s
157 -1.719014 6 Cl s 192 -1.719013 7 Cl s
38 1.690642 2 N px 92 1.553362 4 O px
Vector 154 Occ=0.000000D+00 E= 2.252186D+00
MO Center= 6.5D-01, 5.7D-02, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.323516 4 O s 37 -2.453366 2 N s
122 -2.148250 5 C s 95 1.672246 4 O s
118 -1.275898 5 C s 92 -1.250304 4 O px
14 -1.119461 1 O s 223 -1.097307 8 Cl pz
220 1.005931 8 Cl pz 121 -0.985816 5 C pz
Vector 155 Occ=0.000000D+00 E= 2.259888D+00
MO Center= -6.7D-01, -4.3D-01, 8.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.739217 2 N d 2 52 0.733062 2 N d 0
25 0.663600 1 O d 0 50 0.629689 2 N d -2
77 0.624121 3 O d -2 53 -0.619080 2 N d 1
66 0.584987 3 O py 12 -0.550134 1 O py
80 -0.486621 3 O d 1 186 0.411958 7 Cl px
Vector 156 Occ=0.000000D+00 E= 2.261183D+00
MO Center= 9.9D-02, 2.8D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.227178 5 C s 157 -4.125925 6 Cl s
192 -4.129536 7 Cl s 91 -3.244802 4 O s
123 -3.129202 5 C px 37 2.958762 2 N s
41 -1.945662 2 N s 95 -1.616254 4 O s
118 1.423625 5 C s 92 1.404324 4 O px
Vector 157 Occ=0.000000D+00 E= 2.273107D+00
MO Center= 6.0D-01, 3.8D-01, -7.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -0.731773 8 Cl py 151 0.709069 6 Cl px
219 0.673383 8 Cl py 186 -0.647662 7 Cl px
148 -0.635712 6 Cl px 183 0.584829 7 Cl px
223 -0.491633 8 Cl pz 220 0.452405 8 Cl pz
225 0.376756 8 Cl py 165 0.355006 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.302437D+00
MO Center= -2.1D-01, 3.8D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.239458 5 C s 37 2.898259 2 N s
227 -2.885550 8 Cl s 91 -2.470788 4 O s
123 2.111329 5 C px 64 -1.863532 3 O s
118 1.130083 5 C s 125 -0.998383 5 C pz
92 0.947084 4 O px 186 0.837548 7 Cl px
Vector 159 Occ=0.000000D+00 E= 2.341502D+00
MO Center= 7.1D-01, 3.9D-01, -8.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.608108 8 Cl d 0 153 0.422199 6 Cl pz
238 -0.401060 8 Cl d 0 199 0.391441 7 Cl d 1
164 -0.377723 6 Cl d 1 235 0.353572 8 Cl d 2
150 -0.338324 6 Cl pz 187 0.336483 7 Cl py
192 -0.321465 7 Cl s 120 0.317948 5 C py
Vector 160 Occ=0.000000D+00 E= 2.345171D+00
MO Center= -2.7D-01, 5.8D-01, -7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.901383 6 Cl pz 187 0.875020 7 Cl py
120 0.714842 5 C py 150 -0.716250 6 Cl pz
184 -0.682903 7 Cl py 161 0.485757 6 Cl d -2
121 0.479610 5 C pz 141 0.474718 6 Cl s
176 -0.475084 7 Cl s 156 -0.412462 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.352398D+00
MO Center= 1.3D+00, 3.1D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.935341 5 C s 123 -1.521033 5 C px
157 -1.312677 6 Cl s 192 -1.313314 7 Cl s
227 1.023227 8 Cl s 37 0.732133 2 N s
232 -0.733079 8 Cl d -1 64 -0.690038 3 O s
41 -0.601574 2 N s 237 0.489631 8 Cl d -1
Vector 162 Occ=0.000000D+00 E= 2.364152D+00
MO Center= 3.3D-02, 3.9D-01, -5.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.304355 5 C s 157 -1.269049 6 Cl s
192 -1.273394 7 Cl s 38 -1.133394 2 N px
64 -0.866428 3 O s 94 0.797614 4 O pz
188 -0.789834 7 Cl pz 95 -0.776168 4 O s
10 0.755567 1 O s 152 0.754597 6 Cl py
Vector 163 Occ=0.000000D+00 E= 2.367569D+00
MO Center= -2.1D-02, 5.0D-01, -7.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.254696 6 Cl s 192 -1.244332 7 Cl s
153 -1.137550 6 Cl pz 187 -1.088797 7 Cl py
124 0.910310 5 C py 150 0.870035 6 Cl pz
184 0.796423 7 Cl py 120 -0.652647 5 C py
125 0.610152 5 C pz 141 -0.576421 6 Cl s
Vector 164 Occ=0.000000D+00 E= 2.379699D+00
MO Center= 6.0D-02, 1.2D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.255093 5 C s 41 -2.403462 2 N s
157 -2.245306 6 Cl s 192 -2.254493 7 Cl s
64 2.210995 3 O s 123 -1.903693 5 C px
37 -1.741086 2 N s 38 1.656069 2 N px
95 -1.241893 4 O s 10 1.205719 1 O s
Vector 165 Occ=0.000000D+00 E= 2.408883D+00
MO Center= 1.8D-01, 3.0D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.111653 6 Cl s 192 -1.099326 7 Cl s
124 0.925213 5 C py 188 -0.771194 7 Cl pz
152 -0.728135 6 Cl py 125 0.620300 5 C pz
185 0.595097 7 Cl pz 151 -0.587735 6 Cl px
149 0.532118 6 Cl py 141 -0.480743 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.444695D+00
MO Center= -4.8D-02, 1.5D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.528594 5 C s 157 -6.670416 6 Cl s
192 -6.669595 7 Cl s 123 -6.179920 5 C px
41 -5.849357 2 N s 37 3.728253 2 N s
227 3.189391 8 Cl s 64 -2.428188 3 O s
91 -2.212699 4 O s 95 -2.070381 4 O s
Vector 167 Occ=0.000000D+00 E= 2.461796D+00
MO Center= 3.0D-01, 4.0D-01, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.296227 8 Cl s 123 -2.972547 5 C px
122 -2.390607 5 C s 41 -2.192173 2 N s
91 -2.181482 4 O s 95 -1.445541 4 O s
118 1.446470 5 C s 125 1.404971 5 C pz
10 1.137010 1 O s 40 -0.989526 2 N pz
Vector 168 Occ=0.000000D+00 E= 2.479738D+00
MO Center= -2.0D-01, 5.6D-01, -7.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.602999 6 Cl d 0 168 0.582038 6 Cl d 0
197 -0.577026 7 Cl d -1 133 0.573250 5 C d 0
202 0.565253 7 Cl d -1 222 0.537854 8 Cl py
124 -0.495918 5 C py 151 -0.492208 6 Cl px
186 0.440109 7 Cl px 219 -0.423731 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.502255D+00
MO Center= -1.8D-01, -8.8D-02, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.213518 5 C s 68 3.631634 3 O s
64 3.288079 3 O s 10 -2.976134 1 O s
38 2.563525 2 N px 14 -2.451680 1 O s
41 -2.449822 2 N s 157 -2.076273 6 Cl s
192 -2.075155 7 Cl s 40 1.948008 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.518771D+00
MO Center= -2.7D-01, -3.0D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.974509 2 N s 122 6.632387 5 C s
64 -4.272607 3 O s 10 -3.725763 1 O s
41 -2.620832 2 N s 157 -2.557221 6 Cl s
192 -2.556349 7 Cl s 65 -2.480568 3 O px
123 -2.391554 5 C px 13 1.985733 1 O pz
Vector 171 Occ=0.000000D+00 E= 2.521704D+00
MO Center= 5.6D-01, 4.6D-01, -8.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.554268 8 Cl d -2 189 -0.497096 7 Cl px
165 -0.478124 6 Cl d 2 236 -0.470849 8 Cl d -2
154 0.448710 6 Cl px 186 0.427270 7 Cl px
196 -0.420282 7 Cl d -2 225 0.408392 8 Cl py
170 0.388692 6 Cl d 2 234 -0.382939 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.556921D+00
MO Center= -2.1D-01, 5.9D-01, -8.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.791505 7 Cl s 157 1.759745 6 Cl s
124 0.802532 5 C py 190 0.717239 7 Cl py
205 0.590590 7 Cl d 2 167 0.580417 6 Cl d -1
155 0.565964 6 Cl py 162 -0.561571 6 Cl d -1
125 0.540049 5 C pz 200 -0.529610 7 Cl d 2
Vector 173 Occ=0.000000D+00 E= 2.558080D+00
MO Center= 1.1D+00, 2.8D-01, -7.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.815577 8 Cl s 123 -2.779765 5 C px
157 -2.278966 6 Cl s 192 -2.257054 7 Cl s
38 -1.698912 2 N px 37 -1.625457 2 N s
10 1.342904 1 O s 122 1.347214 5 C s
68 -1.185884 3 O s 224 -1.017227 8 Cl px
Vector 174 Occ=0.000000D+00 E= 2.570083D+00
MO Center= 4.2D-01, -2.2D-01, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.298690 2 N s 10 -5.367627 1 O s
13 2.599419 1 O pz 40 1.931038 2 N pz
12 -1.874779 1 O py 38 1.804791 2 N px
91 -1.805417 4 O s 14 -1.761512 1 O s
122 1.705167 5 C s 39 -1.665145 2 N py
Vector 175 Occ=0.000000D+00 E= 2.640733D+00
MO Center= -7.8D-01, -6.6D-01, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.766851 5 C s 64 -4.718439 3 O s
157 -3.228574 6 Cl s 192 -3.228104 7 Cl s
10 2.864091 1 O s 65 -2.813341 3 O px
38 -2.726958 2 N px 40 -2.568462 2 N pz
41 -2.343476 2 N s 39 2.280903 2 N py
Vector 176 Occ=0.000000D+00 E= 2.658329D+00
MO Center= -1.4D-01, 2.0D-01, -2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.741745 5 C s 37 -2.607964 2 N s
157 -2.142967 6 Cl s 192 -2.111099 7 Cl s
41 -2.059609 2 N s 118 2.053206 5 C s
121 1.887136 5 C pz 10 1.699766 1 O s
120 -1.630616 5 C py 119 1.306087 5 C px
Vector 177 Occ=0.000000D+00 E= 2.658853D+00
MO Center= 4.4D-01, 3.0D-01, -5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.753883 5 C py 121 1.917992 5 C pz
141 1.695367 6 Cl s 176 -1.681552 7 Cl s
187 0.763450 7 Cl py 116 -0.742334 5 C py
192 -0.744976 7 Cl s 151 0.670114 6 Cl px
157 0.646937 6 Cl s 119 0.601612 5 C px
Vector 178 Occ=0.000000D+00 E= 2.710215D+00
MO Center= -8.3D-01, -6.2D-01, 1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.909968 5 C s 227 -2.375890 8 Cl s
68 -2.106691 3 O s 42 -1.713137 2 N px
10 1.594329 1 O s 53 -1.428822 2 N d 1
37 -1.365018 2 N s 157 -1.347220 6 Cl s
192 -1.345637 7 Cl s 14 1.279789 1 O s
Vector 179 Occ=0.000000D+00 E= 2.805621D+00
MO Center= 2.3D-02, 3.5D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.302660 5 C s 119 -3.854813 5 C px
211 2.372209 8 Cl s 118 -1.596583 5 C s
157 -1.571460 6 Cl s 192 -1.571668 7 Cl s
221 -1.318856 8 Cl px 38 1.220160 2 N px
115 1.193365 5 C px 41 -1.155971 2 N s
Vector 180 Occ=0.000000D+00 E= 2.953872D+00
MO Center= 8.7D-02, 2.2D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.643605 5 C s 91 -3.460246 4 O s
37 2.388791 2 N s 141 -2.284046 6 Cl s
176 -2.283672 7 Cl s 64 -1.736539 3 O s
95 -1.739501 4 O s 94 1.608338 4 O pz
187 1.544332 7 Cl py 68 -1.490295 3 O s
Vector 181 Occ=0.000000D+00 E= 3.246357D+00
MO Center= 4.2D-01, 2.4D-01, -4.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.788473 5 C s 91 4.583911 4 O s
121 -3.045677 5 C pz 95 2.928751 4 O s
94 -2.172472 4 O pz 118 -2.018821 5 C s
227 1.961602 8 Cl s 117 -1.946029 5 C pz
120 1.875717 5 C py 211 -1.805107 8 Cl s
Vector 182 Occ=0.000000D+00 E= 3.257582D+00
MO Center= 2.2D-01, 2.5D-01, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.912271 6 Cl s 176 -2.910296 7 Cl s
120 2.583868 5 C py 187 1.951696 7 Cl py
121 1.742743 5 C pz 116 1.477868 5 C py
153 1.478842 6 Cl pz 151 1.359334 6 Cl px
117 0.997180 5 C pz 131 -0.918421 5 C d -2
Vector 183 Occ=0.000000D+00 E= 3.337395D+00
MO Center= 3.9D-01, 1.9D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.396833 5 C px 211 -3.050436 8 Cl s
122 -2.212534 5 C s 141 2.159531 6 Cl s
176 2.160254 7 Cl s 221 2.086714 8 Cl px
115 1.600034 5 C px 187 -1.473576 7 Cl py
91 -1.231542 4 O s 153 1.169888 6 Cl pz
Vector 184 Occ=0.000000D+00 E= 3.406247D+00
MO Center= 2.8D-01, 1.8D-01, -3.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.872272 5 C d 0 128 0.821340 5 C d 0
131 0.776660 5 C d -2 126 -0.603998 5 C d -2
132 -0.508547 5 C d -1 127 0.460710 5 C d -1
153 -0.448535 6 Cl pz 93 0.445067 4 O py
187 -0.387090 7 Cl py 141 -0.344958 6 Cl s
Vector 185 Occ=0.000000D+00 E= 3.448801D+00
MO Center= 2.7D-01, 2.0D-01, -3.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.159777 5 C px 129 0.878189 5 C d 1
141 0.787545 6 Cl s 176 0.787776 7 Cl s
211 -0.773036 8 Cl s 131 -0.727920 5 C d -2
10 0.706782 1 O s 122 -0.699730 5 C s
134 -0.682133 5 C d 1 126 0.652948 5 C d -2
Vector 186 Occ=0.000000D+00 E= 3.469344D+00
MO Center= 1.9D-01, 2.0D-01, -3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.671726 5 C d -2 129 -0.574440 5 C d 1
130 0.538608 5 C d 2 116 -0.482249 5 C py
131 -0.463119 5 C d -2 128 0.400214 5 C d 0
134 0.398734 5 C d 1 184 0.383849 7 Cl py
135 -0.377651 5 C d 2 117 -0.323960 5 C pz
Vector 187 Occ=0.000000D+00 E= 3.531466D+00
MO Center= 3.3D-01, 1.5D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.484845 5 C s 41 -1.038305 2 N s
135 -1.023307 5 C d 2 130 0.976063 5 C d 2
119 -0.946449 5 C px 38 0.771818 2 N px
211 0.706381 8 Cl s 227 -0.708535 8 Cl s
132 0.695961 5 C d -1 64 0.669993 3 O s
Vector 188 Occ=0.000000D+00 E= 3.623873D+00
MO Center= 3.3D-01, -5.6D-02, -1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.631607 4 O s 94 -1.554150 4 O pz
117 -1.459939 5 C pz 41 -1.444222 2 N s
37 -1.152699 2 N s 93 1.075251 4 O py
116 0.986352 5 C py 127 0.885073 5 C d -1
123 -0.858148 5 C px 122 0.840005 5 C s
Vector 189 Occ=0.000000D+00 E= 3.692269D+00
MO Center= -7.2D-01, -8.3D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.362270 2 N py 31 -1.021956 2 N py
124 -1.024386 5 C py 36 0.914127 2 N pz
157 -0.870745 6 Cl s 192 0.874689 7 Cl s
32 -0.685769 2 N pz 125 -0.688161 5 C pz
39 -0.671074 2 N py 40 -0.450056 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.178592D+00
MO Center= -4.6D-01, -7.6D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.737642 5 C s 91 -2.393092 4 O s
34 1.856958 2 N px 92 1.771131 4 O px
64 1.542779 3 O s 96 -1.222165 4 O px
227 -1.092842 8 Cl s 30 -1.044289 2 N px
157 -1.028899 6 Cl s 192 -1.029274 7 Cl s
Vector 191 Occ=0.000000D+00 E= 4.345177D+00
MO Center= -9.0D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.089302 5 C s 157 -2.283818 6 Cl s
192 -2.284667 7 Cl s 123 -1.784184 5 C px
36 -1.593042 2 N pz 10 1.518063 1 O s
64 -1.429322 3 O s 68 -1.425769 3 O s
14 1.398838 1 O s 41 -1.300891 2 N s
Vector 192 Occ=0.000000D+00 E= 4.631399D+00
MO Center= -8.0D-01, -8.9D-01, 1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.662398 2 N s 10 -1.384956 1 O s
95 1.316027 4 O s 227 -1.299732 8 Cl s
41 -1.271183 2 N s 64 -1.228140 3 O s
51 -0.976850 2 N d -1 123 0.972745 5 C px
42 -0.906833 2 N px 46 0.762397 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.634993D+00
MO Center= -7.6D-01, -8.8D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.837315 2 N d 0 52 -0.698705 2 N d 0
49 0.543880 2 N d 2 54 -0.489712 2 N d 2
120 -0.412548 5 C py 8 0.405550 1 O py
46 0.376770 2 N d -1 141 -0.340721 6 Cl s
176 0.340591 7 Cl s 51 -0.302918 2 N d -1
Vector 194 Occ=0.000000D+00 E= 4.666522D+00
MO Center= -8.2D-01, -8.8D-01, 1.6D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.888414 2 N d -2 50 -0.693480 2 N d -2
48 -0.553722 2 N d 1 53 0.450817 2 N d 1
157 -0.443173 6 Cl s 192 0.441358 7 Cl s
120 -0.349996 5 C py 62 -0.330306 3 O py
124 -0.282580 5 C py 93 0.267923 4 O py
Vector 195 Occ=0.000000D+00 E= 4.838504D+00
MO Center= -8.7D-01, -9.5D-01, 1.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.851735 5 C s 14 1.352133 1 O s
227 -1.345276 8 Cl s 68 -1.230818 3 O s
10 -1.205212 1 O s 95 -1.115662 4 O s
157 -1.096849 6 Cl s 192 -1.097965 7 Cl s
64 0.943702 3 O s 52 0.822436 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.944061D+00
MO Center= -8.5D-01, -8.7D-01, 1.6D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.530764 2 N s 91 -1.490882 4 O s
68 1.232319 3 O s 53 1.120419 2 N d 1
92 1.034365 4 O px 42 0.967202 2 N px
95 -0.897601 4 O s 227 0.892421 8 Cl s
38 0.867651 2 N px 48 -0.804410 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950372D+00
MO Center= -5.4D-01, -7.3D-01, 1.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.262452 5 C py 157 1.152977 6 Cl s
192 -1.149974 7 Cl s 89 -0.883849 4 O py
125 0.847414 5 C pz 62 0.746241 3 O py
85 0.694755 4 O py 93 0.686250 4 O py
58 -0.606793 3 O py 90 -0.593655 4 O pz
Vector 198 Occ=0.000000D+00 E= 4.976765D+00
MO Center= -8.2D-01, -1.2D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.037516 1 O py 4 -0.846792 1 O py
157 -0.765501 6 Cl s 192 0.767180 7 Cl s
9 0.696356 1 O pz 12 -0.690688 1 O py
62 -0.596278 3 O py 5 -0.568305 1 O pz
124 -0.557616 5 C py 58 0.491887 3 O py
Vector 199 Occ=0.000000D+00 E= 5.017794D+00
MO Center= -4.8D-01, -6.1D-01, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.108643 5 C py 89 1.009823 4 O py
157 -0.972683 6 Cl s 192 0.974978 7 Cl s
93 -0.855682 4 O py 62 0.805235 3 O py
85 -0.776716 4 O py 125 -0.745174 5 C pz
90 0.677888 4 O pz 97 0.679868 4 O py
Vector 200 Occ=0.000000D+00 E= 5.146730D+00
MO Center= -2.7D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.155671 5 C s 7 1.174481 1 O px
157 -1.113407 6 Cl s 192 -1.114058 7 Cl s
64 1.096013 3 O s 41 -0.909363 2 N s
91 0.839486 4 O s 3 -0.818550 1 O px
38 0.777300 2 N px 95 -0.777740 4 O s
Vector 201 Occ=0.000000D+00 E= 5.192023D+00
MO Center= -1.4D+00, -5.9D-01, 1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.435970 5 C s 42 -1.788990 2 N px
157 -1.693354 6 Cl s 192 -1.692940 7 Cl s
41 -1.306289 2 N s 227 -1.284024 8 Cl s
10 1.265306 1 O s 68 -1.166176 3 O s
63 -1.136597 3 O pz 40 -1.068768 2 N pz
Vector 202 Occ=0.000000D+00 E= 5.288744D+00
MO Center= -5.5D-02, -8.1D-01, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.021967 5 C s 64 -1.876511 3 O s
157 -1.551114 6 Cl s 192 -1.551624 7 Cl s
41 -1.533318 2 N s 91 1.409922 4 O s
38 -1.396657 2 N px 88 -1.220035 4 O px
53 -1.056113 2 N d 1 37 0.908306 2 N s
Vector 203 Occ=0.000000D+00 E= 5.564845D+00
MO Center= 2.9D-02, -6.2D-01, 9.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.320763 4 O pz 95 1.140339 4 O s
41 -0.962258 2 N s 86 -0.889925 4 O pz
88 -0.742727 4 O px 89 -0.734511 4 O py
53 -0.728478 2 N d 1 10 -0.707950 1 O s
118 -0.690022 5 C s 40 0.684013 2 N pz
Vector 204 Occ=0.000000D+00 E= 5.942062D+00
MO Center= -9.0D-01, -8.7D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.908894 2 N s 122 2.319578 5 C s
10 -2.275991 1 O s 64 -2.038623 3 O s
61 -1.236481 3 O px 41 -1.126772 2 N s
9 1.035730 1 O pz 34 -0.970280 2 N px
95 -0.953122 4 O s 227 -0.930731 8 Cl s
Vector 205 Occ=0.000000D+00 E= 6.270257D+00
MO Center= -1.0D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.496216 1 O s 64 -3.205626 3 O s
36 -1.737499 2 N pz 34 -1.587600 2 N px
35 1.490530 2 N py 38 -1.461337 2 N px
122 -1.441229 5 C s 40 -1.379098 2 N pz
9 -1.244683 1 O pz 14 -1.237392 1 O s
Vector 206 Occ=0.000000D+00 E= 6.658474D+00
MO Center= -9.1D-01, -1.2D+00, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.741550 1 O d -2 74 0.494645 3 O d 0
21 -0.487936 1 O d 1 23 -0.361618 1 O d -2
76 0.266114 3 O d 2 22 0.240163 1 O d 2
73 0.240357 3 O d -1 26 0.236917 1 O d 1
79 -0.234363 3 O d 0 19 -0.161571 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.673381D+00
MO Center= -1.1D+00, -7.1D-01, 1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.572438 3 O d 0 72 -0.506812 3 O d -2
157 0.444761 6 Cl s 192 -0.441266 7 Cl s
18 -0.386841 1 O d -2 99 -0.366008 4 O d -2
73 0.333620 3 O d -1 124 0.302363 5 C py
79 -0.287289 3 O d 0 20 0.281419 1 O d 0
Vector 208 Occ=0.000000D+00 E= 6.733972D+00
MO Center= -5.2D-01, -1.5D+00, 2.4D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.788195 5 C s 41 -1.623421 2 N s
157 -1.279764 6 Cl s 192 -1.279303 7 Cl s
64 -1.251252 3 O s 123 -1.235341 5 C px
10 1.093085 1 O s 22 0.887238 1 O d 2
38 -0.778932 2 N px 40 -0.759358 2 N pz
Vector 209 Occ=0.000000D+00 E= 6.763967D+00
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.825457 5 C s 157 -1.802625 6 Cl s
192 -1.803483 7 Cl s 123 -1.689631 5 C px
41 -1.506046 2 N s 10 -1.048646 1 O s
73 -0.864461 3 O d -1 37 0.782029 2 N s
38 0.758432 2 N px 91 -0.758184 4 O s
Vector 210 Occ=0.000000D+00 E= 6.820078D+00
MO Center= -4.7D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.510352 4 O d -2 120 -0.503463 5 C py
20 0.415737 1 O d 0 102 -0.417813 4 O d 1
141 -0.393972 6 Cl s 176 0.394288 7 Cl s
103 0.364211 4 O d 2 121 -0.338514 5 C pz
76 0.329455 3 O d 2 74 0.321280 3 O d 0
Vector 211 Occ=0.000000D+00 E= 6.867048D+00
MO Center= -2.5D-01, -6.4D-01, 1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.646831 4 O d -2 101 -0.484944 4 O d 0
72 -0.468761 3 O d -2 104 -0.421013 4 O d -2
102 -0.327888 4 O d 1 106 0.324818 4 O d 0
77 0.315021 3 O d -2 100 -0.314055 4 O d -1
75 0.292497 3 O d 1 52 0.249565 2 N d 0
Vector 212 Occ=0.000000D+00 E= 6.895004D+00
MO Center= -3.9D-01, -7.1D-01, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.201837 5 C s 95 -1.756318 4 O s
157 -1.326513 6 Cl s 192 -1.324975 7 Cl s
37 1.161853 2 N s 123 -1.028942 5 C px
118 0.810991 5 C s 91 -0.767847 4 O s
41 -0.639312 2 N s 10 -0.616819 1 O s
Vector 213 Occ=0.000000D+00 E= 6.899287D+00
MO Center= -8.3D-01, -1.2D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.696871 1 O d 0 22 0.509045 1 O d 2
25 -0.498262 1 O d 0 192 0.436961 7 Cl s
157 -0.432344 6 Cl s 39 -0.395049 2 N py
124 -0.373877 5 C py 27 -0.362281 1 O d 2
74 -0.328749 3 O d 0 76 -0.316726 3 O d 2
Vector 214 Occ=0.000000D+00 E= 6.971540D+00
MO Center= -2.3D-01, -5.9D-01, 9.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.733901 4 O d 0 120 -0.591599 5 C py
106 -0.527857 4 O d 0 103 0.480851 4 O d 2
72 -0.426100 3 O d -2 121 -0.397259 5 C pz
141 -0.359984 6 Cl s 176 0.360124 7 Cl s
77 0.350685 3 O d -2 108 -0.341979 4 O d 2
Vector 215 Occ=0.000000D+00 E= 7.009202D+00
MO Center= -3.6D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.763676 5 C s 95 -1.397676 4 O s
157 -1.126051 6 Cl s 192 -1.126228 7 Cl s
64 -0.902531 3 O s 37 0.769263 2 N s
123 -0.722156 5 C px 91 -0.655835 4 O s
118 0.655886 5 C s 38 -0.613448 2 N px
Vector 216 Occ=0.000000D+00 E= 7.084205D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.335393 5 C s 37 2.512325 2 N s
95 -2.252485 4 O s 118 1.663793 5 C s
157 -1.606431 6 Cl s 192 -1.606497 7 Cl s
91 -1.577367 4 O s 123 -0.913269 5 C px
10 -0.787446 1 O s 121 0.775977 5 C pz
Vector 217 Occ=0.000000D+00 E= 7.207034D+00
MO Center= -5.9D-01, -1.4D+00, 2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.347173 1 O s 37 -2.666820 2 N s
122 2.175671 5 C s 10 2.151355 1 O s
40 -1.577161 2 N pz 68 -1.443447 3 O s
13 -1.387927 1 O pz 44 -1.288859 2 N pz
12 1.038351 1 O py 39 1.027849 2 N py
Vector 218 Occ=0.000000D+00 E= 7.210081D+00
MO Center= -1.5D+00, -5.4D-01, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.283041 3 O s 37 3.034439 2 N s
64 -2.391174 3 O s 122 2.083950 5 C s
38 -2.009064 2 N px 65 -1.613810 3 O px
14 1.281289 1 O s 42 -1.017356 2 N px
157 -0.897218 6 Cl s 192 -0.897310 7 Cl s
Vector 219 Occ=0.000000D+00 E= 7.290867D+00
MO Center= 2.7D-01, -6.2D-01, 8.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.587979 2 N s 91 -1.385679 4 O s
118 1.356400 5 C s 122 1.303955 5 C s
95 -1.026031 4 O s 123 -0.974628 5 C px
119 0.807734 5 C px 157 -0.737551 6 Cl s
192 -0.737518 7 Cl s 105 0.699982 4 O d -1
Vector 220 Occ=0.000000D+00 E= 7.419864D+00
MO Center= 2.8D-01, -6.4D-01, 8.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.587727 2 N s 94 -1.583279 4 O pz
118 -1.579684 5 C s 41 -1.420808 2 N s
95 1.027250 4 O s 93 0.898880 4 O py
92 0.801438 4 O px 38 0.794552 2 N px
107 -0.766396 4 O d 1 108 -0.756123 4 O d 2
Vector 221 Occ=0.000000D+00 E= 9.744788D+00
MO Center= -4.8D-01, 6.4D-01, -8.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.266205 6 Cl s 174 -2.265063 7 Cl s
138 -1.894492 6 Cl s 173 1.893537 7 Cl s
140 -1.484414 6 Cl s 175 1.483669 7 Cl s
157 -1.459029 6 Cl s 192 1.458641 7 Cl s
141 1.313925 6 Cl s 176 -1.313303 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.761388D+00
MO Center= 2.1D+00, 2.1D-01, -9.4D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.211306 8 Cl s 227 -3.069009 8 Cl s
123 2.950312 5 C px 208 -2.679852 8 Cl s
122 -2.632154 5 C s 157 2.303348 6 Cl s
192 2.303852 7 Cl s 210 -2.135408 8 Cl s
211 1.946327 8 Cl s 41 1.519867 2 N s
Vector 223 Occ=0.000000D+00 E= 9.777745D+00
MO Center= -4.8D-01, 6.4D-01, -8.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.609941 5 C s 41 -3.056675 2 N s
123 -2.775599 5 C px 157 -2.495374 6 Cl s
192 -2.495014 7 Cl s 139 -2.279778 6 Cl s
174 -2.280926 7 Cl s 138 1.897518 6 Cl s
173 1.898474 7 Cl s 141 -1.616320 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.348049D+01
MO Center= 3.3D-01, 1.8D-01, -3.7D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.210293 5 C s 109 2.028157 5 C s
122 1.266913 5 C s 114 0.721366 5 C s
118 -0.699556 5 C s 157 -0.513169 6 Cl s
192 -0.513162 7 Cl s 91 -0.445922 4 O s
41 -0.400302 2 N s 95 0.349182 4 O s
Vector 225 Occ=0.000000D+00 E= 2.583434D+01
MO Center= -4.6D-01, 6.3D-01, -8.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.150019 6 Cl py 143 2.130126 6 Cl py
182 1.688811 7 Cl pz 179 1.673198 7 Cl pz
180 1.676360 7 Cl px 177 1.660822 7 Cl px
149 -1.517568 6 Cl py 185 -1.192153 7 Cl pz
183 -1.182801 7 Cl px 145 -1.133119 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.583963D+01
MO Center= 1.4D+00, 3.3D-01, -9.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.402961 8 Cl py 213 2.380881 8 Cl py
219 -1.696967 8 Cl py 217 1.612524 8 Cl pz
214 1.597707 8 Cl pz 220 -1.138762 8 Cl pz
182 0.999757 7 Cl pz 179 0.990554 7 Cl pz
145 0.905758 6 Cl px 142 0.897403 6 Cl px
Vector 227 Occ=0.000000D+00 E= 2.588698D+01
MO Center= 1.2D+00, 3.6D-01, -9.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.912143 5 C s 217 -1.918556 8 Cl pz
214 -1.901730 8 Cl pz 216 1.549699 8 Cl py
213 1.536153 8 Cl py 180 -1.441458 7 Cl px
177 -1.428796 7 Cl px 145 -1.362584 6 Cl px
220 1.359344 8 Cl pz 142 -1.350636 6 Cl px
Vector 228 Occ=0.000000D+00 E= 2.599693D+01
MO Center= -2.5D-01, 6.1D-01, -8.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.845163 5 C s 182 -2.175133 7 Cl pz
179 -2.158376 7 Cl pz 146 1.581853 6 Cl py
143 1.569776 6 Cl py 147 -1.558908 6 Cl pz
185 1.555406 7 Cl pz 144 -1.546627 6 Cl pz
157 -1.276617 6 Cl s 192 -1.276946 7 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607031D+01
MO Center= 1.3D-01, 5.4D-01, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.686325 6 Cl pz 144 1.674605 6 Cl pz
182 -1.415183 7 Cl pz 179 -1.405300 7 Cl pz
216 1.401802 8 Cl py 213 1.392061 8 Cl py
180 1.262685 7 Cl px 177 1.253841 7 Cl px
150 -1.214872 6 Cl pz 145 -1.154398 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607191D+01
MO Center= 3.6D-01, 5.0D-01, -8.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.759591 7 Cl px 177 1.747373 7 Cl px
217 -1.665358 8 Cl pz 214 -1.653953 8 Cl pz
145 1.474815 6 Cl px 142 1.464625 6 Cl px
146 -1.362433 6 Cl py 143 -1.352936 6 Cl py
183 -1.267564 7 Cl px 220 1.201747 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.712205D+01
MO Center= -3.7D-01, 6.1D-01, -7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.252854 7 Cl py 181 2.246116 7 Cl py
184 -1.770131 7 Cl py 144 1.717682 6 Cl pz
147 1.712570 6 Cl pz 142 1.637498 6 Cl px
145 1.632791 6 Cl px 187 1.366288 7 Cl py
150 -1.349195 6 Cl pz 120 1.321065 5 C py
Vector 232 Occ=0.000000D+00 E= 2.728409D+01
MO Center= 1.6D+00, 2.9D-01, -9.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.100535 8 Cl px 215 3.087953 8 Cl px
227 2.472434 8 Cl s 218 -2.443658 8 Cl px
122 -2.004364 5 C s 221 1.842675 8 Cl px
118 1.800239 5 C s 211 -1.510526 8 Cl s
123 -1.485204 5 C px 119 1.013810 5 C px
Vector 233 Occ=0.000000D+00 E= 2.753272D+01
MO Center= -1.9D-01, 5.8D-01, -8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.431958 5 C s 178 -2.355266 7 Cl py
181 -2.341149 7 Cl py 157 -2.321743 6 Cl s
192 -2.321763 7 Cl s 123 -2.011964 5 C px
144 1.903130 6 Cl pz 147 1.891868 6 Cl pz
184 1.880721 7 Cl py 119 1.758832 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545045D+01
MO Center= -7.9D-01, -8.8D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302208 2 N s 28 2.151047 2 N s
33 0.557912 2 N s 64 -0.556443 3 O s
41 -0.533758 2 N s 10 -0.495662 1 O s
122 0.404599 5 C s 37 0.372508 2 N s
38 -0.255806 2 N px 65 -0.249815 3 O px
Vector 235 Occ=0.000000D+00 E= 4.986387D+01
MO Center= -4.8D-01, -1.1D+00, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.768176 1 O s 1 1.693855 1 O s
83 -1.210890 4 O s 122 1.183844 5 C s
82 1.159344 4 O s 56 -0.956256 3 O s
55 0.916011 3 O s 41 -0.751046 2 N s
91 -0.703474 4 O s 37 0.516276 2 N s
Vector 236 Occ=0.000000D+00 E= 4.990713D+01
MO Center= -6.9D-01, -5.2D-01, 9.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.655318 3 O s 83 1.651184 4 O s
55 1.583991 3 O s 82 -1.579186 4 O s
91 0.622449 4 O s 68 0.514959 3 O s
118 -0.318440 5 C s 64 -0.307918 3 O s
42 0.292621 2 N px 87 -0.288518 4 O s
Vector 237 Occ=0.000000D+00 E= 4.995841D+01
MO Center= -7.3D-01, -9.4D-01, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.528109 1 O s 1 1.460552 1 O s
56 1.366160 3 O s 55 -1.305709 3 O s
83 1.154423 4 O s 82 -1.102747 4 O s
64 0.502324 3 O s 91 0.499620 4 O s
14 0.482516 1 O s 68 -0.436717 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157414D+02
MO Center= -4.7D-01, 6.4D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.357197 6 Cl s 172 -1.356500 7 Cl s
136 -1.091001 6 Cl s 171 1.090441 7 Cl s
138 -1.031337 6 Cl s 173 1.030807 7 Cl s
139 0.706961 6 Cl s 174 -0.706598 7 Cl s
157 -0.338879 6 Cl s 192 0.338690 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157580D+02
MO Center= 1.8D+00, 2.5D-01, -9.3D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.840156 8 Cl s 206 -1.479118 8 Cl s
208 -1.399232 8 Cl s 209 0.960534 8 Cl s
227 -0.618066 8 Cl s 123 0.486563 5 C px
210 -0.463602 8 Cl s 211 0.421347 8 Cl s
137 -0.384809 6 Cl s 172 -0.385492 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157929D+02
MO Center= -2.7D-01, 6.0D-01, -8.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.375675 5 C s 137 -1.301189 6 Cl s
172 -1.301714 7 Cl s 136 1.045741 6 Cl s
171 1.046163 7 Cl s 138 0.990689 6 Cl s
173 0.991089 7 Cl s 123 -0.789777 5 C px
41 -0.752005 2 N s 139 -0.682419 6 Cl s
center of mass
--------------
x = 0.00722183 y = 0.00705756 z = -0.01273554
moments of inertia (a.u.)
------------------
1701.354641925959 -164.427208139287 337.432376403224
-164.427208139287 1864.788391761286 258.772653004582
337.432376403224 258.772653004582 1516.403782780124
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.069516 0.215425 0.215425 -0.361333
1 0 1 0 0.182593 0.461103 0.461103 -0.739612
1 0 0 1 -0.293172 -0.751611 -0.751611 1.210051
2 2 0 0 -48.596072 -230.198616 -230.198616 411.801159
2 1 1 0 0.310971 -40.588971 -40.588971 81.488913
2 1 0 1 0.187643 83.801275 83.801275 -167.414907
2 0 2 0 -47.834757 -189.823762 -189.823762 331.812768
2 0 1 1 1.954494 66.305925 66.305925 -130.657356
2 0 0 2 -49.428349 -277.963874 -277.963874 506.499400
Line search:
step= 1.00 grad=-3.6D-03 hess= 1.8D-03 energy= -1699.140535 mode=accept
new step= 1.00 predicted energy= -1699.140535
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 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 -0.52040877 -1.56295594 2.48729145
2 N 7.0000 -0.78653504 -0.88064836 1.55170584
3 O 8.0000 -1.80980032 -0.40882305 1.16023156
4 O 8.0000 0.42634734 -0.60662663 0.77359446
5 C 6.0000 0.32782083 0.18751894 -0.37930642
6 Cl 17.0000 -0.71988366 -0.56378576 -1.60757744
7 Cl 17.0000 -0.22832442 1.83531319 0.00316134
8 Cl 17.0000 2.04106132 0.21525398 -0.94350806
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 659.5162616910
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3613332840 -0.7396121752 1.2100508494
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 329.9
Time prior to 1st pass: 329.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1405354612 -2.36D+03 2.39D-06 7.59D-08 338.0
d= 0,ls=0.0,diis 2 -1699.1405354426 1.86D-08 1.36D-06 2.96D-07 346.0
Total DFT energy = -1699.140535442567
One electron energy = -3654.096519672415
Coulomb energy = 1418.157497910983
Exchange-Corr. energy = -122.717775372124
Nuclear repulsion energy = 659.516261690990
Numeric. integr. density = 88.000000041007
Total iterative time = 16.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015966D+02
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015951D+02
MO Center= -2.3D-01, 1.8D+00, 2.5D-03, r^2= 6.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.653933 7 Cl s 171 0.411520 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015951D+02
MO Center= -7.2D-01, -5.6D-01, -1.6D+00, r^2= 6.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.653933 6 Cl s 136 0.411520 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.925490D+01
MO Center= 4.3D-01, -6.1D-01, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551304 4 O s 83 0.469682 4 O s
Vector 5 Occ=2.000000D+00 E=-1.923184D+01
MO Center= -1.8D+00, -4.1D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551282 3 O s 56 0.469695 3 O s
Vector 6 Occ=2.000000D+00 E=-1.922964D+01
MO Center= -5.2D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551284 1 O s 2 0.469707 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465165D+01
MO Center= -7.9D-01, -8.8D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557543 2 N s 29 0.465610 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043793D+01
MO Center= 3.3D-01, 1.9D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563358 5 C s 110 0.463534 5 C s
Vector 9 Occ=2.000000D+00 E=-9.510558D+00
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610125 8 Cl s 208 0.497750 8 Cl s
207 -0.326971 8 Cl s 206 -0.121799 8 Cl s
210 0.060556 8 Cl s 227 0.046779 8 Cl s
123 -0.044304 5 C px 122 0.038111 5 C s
157 -0.034395 6 Cl s 192 -0.034400 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.509694D+00
MO Center= -2.3D-01, 1.8D+00, -5.8D-03, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.608471 7 Cl s 173 0.496380 7 Cl s
172 -0.326083 7 Cl s 171 -0.121468 7 Cl s
175 0.060670 7 Cl s 122 0.056046 5 C s
139 0.044667 6 Cl s 157 -0.039220 6 Cl s
138 0.036550 6 Cl s 41 -0.031990 2 N s
Vector 11 Occ=2.000000D+00 E=-9.509691D+00
MO Center= -7.2D-01, -5.5D-01, -1.6D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.608485 6 Cl s 138 0.496375 6 Cl s
137 -0.326082 6 Cl s 136 -0.121468 6 Cl s
140 0.060580 6 Cl s 122 0.048339 5 C s
174 -0.044861 7 Cl s 192 -0.038190 7 Cl s
173 -0.036485 7 Cl s 141 -0.030866 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.276259D+00
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.173013 8 Cl px 214 -0.380850 8 Cl pz
215 0.317214 8 Cl px 217 -0.102994 8 Cl pz
218 0.050584 8 Cl px
Vector 13 Occ=2.000000D+00 E=-7.275140D+00
MO Center= -2.4D-01, 1.8D+00, -1.8D-02, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.132765 7 Cl py 177 -0.371069 7 Cl px
181 0.306327 7 Cl py 179 0.282403 7 Cl pz
180 -0.100345 7 Cl px 144 0.098226 6 Cl pz
142 0.083538 6 Cl px 182 0.076367 7 Cl pz
143 0.062879 6 Cl py 184 0.048871 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.275137D+00
MO Center= -7.1D-01, -5.3D-01, -1.6D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.838758 6 Cl pz 142 0.713189 6 Cl px
143 0.537072 6 Cl py 147 0.226822 6 Cl pz
145 0.192862 6 Cl px 146 0.145237 6 Cl py
178 -0.132664 7 Cl py 177 0.043436 7 Cl px
150 0.036183 6 Cl pz 181 -0.035877 7 Cl py
Vector 15 Occ=2.000000D+00 E=-7.264778D+00
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.957848 8 Cl pz 213 -0.709009 8 Cl py
212 0.320248 8 Cl px 217 0.258927 8 Cl pz
216 -0.191660 8 Cl py 215 0.086567 8 Cl px
220 0.040420 8 Cl pz 219 -0.029923 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.264610D+00
MO Center= 2.0D+00, 2.2D-01, -9.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009853 8 Cl py 214 0.678285 8 Cl pz
216 0.272981 8 Cl py 212 0.207029 8 Cl px
217 0.183352 8 Cl pz 215 0.055964 8 Cl px
219 0.042615 8 Cl py 220 0.028623 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.263994D+00
MO Center= -2.3D-01, 1.8D+00, -2.7D-03, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.174826 7 Cl pz 178 -0.340430 7 Cl py
182 0.317579 7 Cl pz 177 -0.145123 7 Cl px
181 -0.092027 7 Cl py 143 0.054092 6 Cl py
185 0.049645 7 Cl pz 144 -0.047942 6 Cl pz
180 -0.039230 7 Cl px
Vector 18 Occ=2.000000D+00 E=-7.263991D+00
MO Center= -7.2D-01, -5.6D-01, -1.6D+00, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.902220 6 Cl py 144 -0.797656 6 Cl pz
142 0.258675 6 Cl px 146 0.243888 6 Cl py
147 -0.215624 6 Cl pz 179 -0.070567 7 Cl pz
145 0.069925 6 Cl px 149 0.038130 6 Cl py
150 -0.033697 6 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.263778D+00
MO Center= -2.3D-01, 1.8D+00, -6.5D-04, r^2= 7.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.165597 7 Cl px 178 0.322625 7 Cl py
180 0.315083 7 Cl px 179 0.237465 7 Cl pz
181 0.087212 7 Cl py 182 0.064191 7 Cl pz
183 0.049229 7 Cl px 142 -0.046956 6 Cl px
143 0.031277 6 Cl py
Vector 20 Occ=2.000000D+00 E=-7.263775D+00
MO Center= -7.2D-01, -5.6D-01, -1.6D+00, r^2= 7.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.968081 6 Cl px 143 -0.641921 6 Cl py
144 -0.412127 6 Cl pz 145 0.261691 6 Cl px
146 -0.173523 6 Cl py 147 -0.111407 6 Cl pz
177 0.056602 7 Cl px 148 0.040887 6 Cl px
149 -0.027113 6 Cl py
Vector 21 Occ=2.000000D+00 E=-1.335262D+00
MO Center= -8.7D-01, -9.0D-01, 1.6D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.421429 2 N s 6 0.254530 1 O s
60 0.252657 3 O s 10 0.172714 1 O s
64 0.169923 3 O s 29 -0.146878 2 N s
87 0.133463 4 O s 41 0.129966 2 N s
91 0.125672 4 O s 122 -0.121009 5 C s
Vector 22 Occ=2.000000D+00 E=-1.161339D+00
MO Center= -9.9D-01, -9.4D-01, 1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359485 1 O s 60 -0.348154 3 O s
10 0.266370 1 O s 64 -0.264534 3 O s
36 0.140902 2 N pz 34 0.129606 2 N px
2 -0.124235 1 O s 35 -0.121050 2 N py
56 0.120602 3 O s 32 0.101709 2 N pz
Vector 23 Occ=2.000000D+00 E=-1.138810D+00
MO Center= 1.2D-01, -4.7D-01, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.466404 4 O s 91 0.404765 4 O s
114 0.206364 5 C s 83 -0.162575 4 O s
60 -0.144976 3 O s 122 -0.115519 5 C s
95 -0.104898 4 O s 82 -0.101580 4 O s
34 0.097058 2 N px 64 -0.089819 3 O s
Vector 24 Occ=2.000000D+00 E=-9.503297D-01
MO Center= 2.5D-01, 2.5D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.543612 5 C s 123 -0.293683 5 C px
157 -0.281626 6 Cl s 192 -0.281661 7 Cl s
114 -0.266272 5 C s 140 -0.264071 6 Cl s
175 -0.264068 7 Cl s 141 -0.256432 6 Cl s
176 -0.256435 7 Cl s 210 -0.249865 8 Cl s
Vector 25 Occ=2.000000D+00 E=-8.698780D-01
MO Center= -3.4D-01, 5.6D-01, -7.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.429448 6 Cl s 175 -0.430656 7 Cl s
141 0.388611 6 Cl s 176 -0.389708 7 Cl s
139 -0.280726 6 Cl s 174 0.281516 7 Cl s
138 -0.151594 6 Cl s 173 0.152021 7 Cl s
157 -0.111840 6 Cl s 192 0.111833 7 Cl s
Vector 26 Occ=2.000000D+00 E=-8.693579D-01
MO Center= 1.0D+00, 3.1D-01, -7.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.487970 8 Cl s 211 0.439161 8 Cl s
209 -0.318551 8 Cl s 140 -0.251830 6 Cl s
175 -0.249760 7 Cl s 141 -0.227852 6 Cl s
176 -0.225979 7 Cl s 208 -0.171987 8 Cl s
139 0.164693 6 Cl s 174 0.163340 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.653361D-01
MO Center= 6.2D-02, -4.9D-01, 7.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.263457 5 C s 37 -0.231600 2 N s
33 -0.230022 2 N s 210 -0.224888 8 Cl s
211 -0.213657 8 Cl s 6 0.181809 1 O s
10 0.177135 1 O s 90 -0.176556 4 O pz
64 0.169649 3 O s 114 0.168358 5 C s
Vector 28 Occ=2.000000D+00 E=-6.473286D-01
MO Center= -9.0D-01, -5.9D-01, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318357 3 O s 60 0.286531 3 O s
33 -0.274202 2 N s 10 0.252673 1 O s
6 0.217063 1 O s 37 -0.212151 2 N s
114 -0.195891 5 C s 118 -0.136913 5 C s
61 -0.135133 3 O px 91 0.120652 4 O s
Vector 29 Occ=2.000000D+00 E=-6.226262D-01
MO Center= -8.0D-01, -8.5D-01, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.275279 2 N py 36 0.184677 2 N pz
31 0.181726 2 N py 39 0.160645 2 N py
8 0.143401 1 O py 62 0.143953 3 O py
32 0.121915 2 N pz 40 0.107762 2 N pz
66 0.105306 3 O py 12 0.101361 1 O py
Vector 30 Occ=2.000000D+00 E=-6.096107D-01
MO Center= -2.5D-01, -9.8D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.517548 5 C s 114 -0.252672 5 C s
118 -0.232973 5 C s 141 0.211030 6 Cl s
176 0.210979 7 Cl s 140 0.194619 6 Cl s
175 0.194567 7 Cl s 157 -0.172916 6 Cl s
192 -0.172949 7 Cl s 87 0.158598 4 O s
Vector 31 Occ=2.000000D+00 E=-5.877774D-01
MO Center= -9.4D-01, -8.8D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.294921 1 O s 64 -0.272356 3 O s
6 0.225318 1 O s 60 -0.207572 3 O s
61 0.198872 3 O px 122 -0.188888 5 C s
9 0.181747 1 O pz 36 -0.150586 2 N pz
57 0.140105 3 O px 34 -0.134050 2 N px
Vector 32 Occ=2.000000D+00 E=-5.320338D-01
MO Center= 7.4D-01, -1.3D-01, -2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.247484 8 Cl px 211 0.217113 8 Cl s
115 -0.175189 5 C px 122 -0.175970 5 C s
210 0.165709 8 Cl s 212 -0.164515 8 Cl px
117 0.148821 5 C pz 88 -0.137289 4 O px
91 -0.131466 4 O s 90 -0.124752 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.281580D-01
MO Center= -1.2D-01, 2.5D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207276 5 C py 187 -0.207054 7 Cl py
141 0.176532 6 Cl s 176 -0.176571 7 Cl s
151 -0.171863 6 Cl px 153 -0.160912 6 Cl pz
117 0.139194 5 C pz 140 0.137702 6 Cl s
175 -0.137725 7 Cl s 178 0.137612 7 Cl py
Vector 34 Occ=2.000000D+00 E=-4.837030D-01
MO Center= 1.6D-01, -8.9D-02, 8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.283493 5 C s 91 -0.219876 4 O s
123 -0.205274 5 C px 87 -0.184192 4 O s
115 0.183208 5 C px 221 -0.183460 8 Cl px
152 -0.155208 6 Cl py 157 -0.154747 6 Cl s
192 -0.154775 7 Cl s 187 0.138634 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.095997D-01
MO Center= -9.9D-02, -3.9D-01, 6.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.227910 4 O px 92 0.202186 4 O px
7 0.165891 1 O px 223 0.162837 8 Cl pz
84 0.156550 4 O px 61 0.154569 3 O px
11 0.145445 1 O px 122 0.138984 5 C s
186 -0.131540 7 Cl px 222 -0.127109 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.025750D-01
MO Center= 1.8D-01, -2.2D-01, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.260829 4 O py 93 0.238643 4 O py
85 0.179515 4 O py 151 0.176636 6 Cl px
90 0.175103 4 O pz 94 0.160211 4 O pz
188 0.150521 7 Cl pz 186 -0.141652 7 Cl px
222 -0.136450 8 Cl py 86 0.120513 4 O pz
Vector 37 Occ=2.000000D+00 E=-3.917190D-01
MO Center= -9.8D-01, -6.3D-01, 1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.253904 3 O py 66 0.222634 3 O py
8 -0.203188 1 O py 12 -0.174555 1 O py
58 0.174213 3 O py 63 0.170354 3 O pz
67 0.149383 3 O pz 4 -0.139327 1 O py
9 -0.136374 1 O pz 153 -0.134920 6 Cl pz
Vector 38 Occ=2.000000D+00 E=-3.812942D-01
MO Center= -4.9D-01, 1.3D-01, -4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.234212 6 Cl py 188 -0.224002 7 Cl pz
186 -0.214296 7 Cl px 7 -0.182849 1 O px
151 -0.182075 6 Cl px 122 -0.171966 5 C s
11 -0.155941 1 O px 143 -0.145381 6 Cl py
155 0.143336 6 Cl py 179 0.139365 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-3.712273D-01
MO Center= -3.2D-01, -4.3D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.286077 1 O px 11 0.253349 1 O px
188 -0.217699 7 Cl pz 3 0.196434 1 O px
153 -0.185029 6 Cl pz 152 0.153064 6 Cl py
191 -0.136556 7 Cl pz 179 0.135119 7 Cl pz
223 -0.122761 8 Cl pz 90 -0.119830 4 O pz
Vector 40 Occ=2.000000D+00 E=-3.709868D-01
MO Center= 5.9D-01, 8.9D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.299892 8 Cl py 153 0.213705 6 Cl pz
187 0.213143 7 Cl py 223 0.200957 8 Cl pz
213 -0.186610 8 Cl py 225 0.186835 8 Cl py
219 0.141274 8 Cl py 144 -0.136217 6 Cl pz
178 -0.136438 7 Cl py 8 -0.126520 1 O py
Vector 41 Occ=2.000000D+00 E=-3.572551D-01
MO Center= 1.7D-01, -5.1D-02, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.307941 8 Cl pz 63 0.202412 3 O pz
222 -0.201668 8 Cl py 214 -0.190452 8 Cl pz
226 0.190263 8 Cl pz 67 0.182339 3 O pz
186 -0.149833 7 Cl px 61 -0.146720 3 O px
88 -0.147283 4 O px 220 0.144337 8 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.435579D-01
MO Center= 4.8D-01, 2.8D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.243418 8 Cl pz 151 0.240076 6 Cl px
186 0.240306 7 Cl px 221 0.210569 8 Cl px
222 -0.207415 8 Cl py 226 0.164125 8 Cl pz
188 -0.160852 7 Cl pz 122 0.159494 5 C s
153 -0.159234 6 Cl pz 154 0.154751 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.429370D-01
MO Center= -2.3D-01, 4.2D-01, -5.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.379890 7 Cl pz 152 0.338739 6 Cl py
191 0.247646 7 Cl pz 179 -0.232503 7 Cl pz
155 0.220518 6 Cl py 143 -0.206910 6 Cl py
153 -0.177943 6 Cl pz 185 0.176512 7 Cl pz
149 0.156946 6 Cl py 222 0.128310 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.313034D-01
MO Center= 3.6D-01, 4.7D-01, -8.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.332107 7 Cl px 222 -0.290470 8 Cl py
151 -0.275244 6 Cl px 189 0.225633 7 Cl px
177 -0.201960 7 Cl px 225 -0.196094 8 Cl py
223 -0.195069 8 Cl pz 154 -0.186957 6 Cl px
152 0.182236 6 Cl py 213 0.176607 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.104721D-01
MO Center= -9.2D-01, -8.8D-01, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.365636 2 N py 35 0.316141 2 N py
157 -0.303442 6 Cl s 192 0.303943 7 Cl s
124 -0.251194 5 C py 40 0.245301 2 N pz
66 -0.242585 3 O py 12 -0.240092 1 O py
36 0.212097 2 N pz 31 0.209931 2 N py
Vector 46 Occ=0.000000D+00 E=-7.674447D-02
MO Center= 7.3D-01, 3.5D-01, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.397752 5 C s 227 -1.565271 8 Cl s
157 -1.037261 6 Cl s 192 -1.037382 7 Cl s
118 0.800819 5 C s 125 -0.572058 5 C pz
228 0.536092 8 Cl px 114 0.446337 5 C s
224 0.406239 8 Cl px 123 0.334856 5 C px
Vector 47 Occ=0.000000D+00 E=-6.098614D-02
MO Center= -5.7D-02, -3.9D-03, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.007406 5 C s 157 -1.839894 6 Cl s
192 -1.839499 7 Cl s 123 -1.670573 5 C px
41 -1.460346 2 N s 227 1.042026 8 Cl s
194 0.571251 7 Cl py 68 0.497261 3 O s
37 -0.469891 2 N s 160 -0.465844 6 Cl pz
Vector 48 Occ=0.000000D+00 E=-1.598714D-02
MO Center= -2.4D-01, 4.9D-01, -6.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.358641 6 Cl s 192 -1.358400 7 Cl s
124 0.878629 5 C py 194 0.612961 7 Cl py
125 0.589599 5 C pz 160 0.482938 6 Cl pz
120 0.465762 5 C py 158 0.448004 6 Cl px
190 0.319310 7 Cl py 121 0.312702 5 C pz
Vector 49 Occ=0.000000D+00 E=-7.442400D-03
MO Center= -8.3D-02, -1.1D-01, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.383175 5 C s 157 -1.233157 6 Cl s
192 -1.232388 7 Cl s 41 1.207211 2 N s
14 -0.825834 1 O s 95 -0.757315 4 O s
123 -0.717800 5 C px 194 0.706732 7 Cl py
160 -0.621010 6 Cl pz 37 0.614788 2 N s
Vector 50 Occ=0.000000D+00 E= 1.312353D-02
MO Center= 9.0D-01, 2.2D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.552353 8 Cl s 123 -3.667110 5 C px
122 -3.365650 5 C s 41 -1.977129 2 N s
228 -1.603733 8 Cl px 157 -1.115399 6 Cl s
192 -1.115444 7 Cl s 125 1.062053 5 C pz
68 0.769252 3 O s 14 0.571701 1 O s
Vector 51 Occ=0.000000D+00 E= 3.732258D-02
MO Center= 4.5D-01, 1.4D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.850843 5 C s 41 2.471981 2 N s
14 -1.780689 1 O s 192 -1.765102 7 Cl s
157 -1.743247 6 Cl s 123 -1.082381 5 C px
125 -1.046505 5 C pz 68 -0.966012 3 O s
124 0.936328 5 C py 228 -0.871077 8 Cl px
Vector 52 Occ=0.000000D+00 E= 3.755222D-02
MO Center= 1.5D-02, 3.2D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.933090 6 Cl s 192 -1.915642 7 Cl s
124 1.398497 5 C py 194 1.236829 7 Cl py
125 0.948692 5 C pz 160 0.900994 6 Cl pz
159 0.738438 6 Cl py 158 0.652030 6 Cl px
195 0.420274 7 Cl pz 190 -0.356319 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.288361D-02
MO Center= 3.3D-02, 2.9D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.517403 5 C s 123 -2.964249 5 C px
14 2.635231 1 O s 157 -2.582962 6 Cl s
192 -2.583724 7 Cl s 227 2.485221 8 Cl s
41 -2.044786 2 N s 44 -1.615787 2 N pz
194 1.335705 7 Cl py 160 -1.285770 6 Cl pz
Vector 54 Occ=0.000000D+00 E= 6.792448D-02
MO Center= -2.0D-01, -6.3D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.457004 5 C s 157 -2.913002 6 Cl s
192 -2.913292 7 Cl s 125 -2.697922 5 C pz
124 2.105294 5 C py 14 1.626579 1 O s
44 -1.470802 2 N pz 123 -1.433212 5 C px
159 -1.334236 6 Cl py 68 -1.228824 3 O s
Vector 55 Occ=0.000000D+00 E= 7.346359D-02
MO Center= 3.4D-01, 3.0D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.185008 5 C py 157 2.842688 6 Cl s
192 -2.845861 7 Cl s 125 2.138546 5 C pz
229 -0.938501 8 Cl py 158 0.834152 6 Cl px
193 -0.803347 7 Cl px 123 0.651552 5 C px
230 -0.631385 8 Cl pz 195 0.570639 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.617767D-02
MO Center= 6.4D-01, -2.2D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.885924 5 C s 157 -2.596777 6 Cl s
192 -2.590274 7 Cl s 123 -2.035203 5 C px
41 1.810377 2 N s 68 -1.671352 3 O s
42 -1.651790 2 N px 14 -1.533026 1 O s
95 1.132969 4 O s 230 -1.025888 8 Cl pz
Vector 57 Occ=0.000000D+00 E= 8.416886D-02
MO Center= -4.5D-02, 1.8D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 4.224344 5 C px 227 -3.674763 8 Cl s
68 -2.764349 3 O s 42 -2.179901 2 N px
41 2.028545 2 N s 125 -1.661043 5 C pz
95 1.424261 4 O s 228 1.430877 8 Cl px
193 -1.057551 7 Cl px 14 1.025285 1 O s
Vector 58 Occ=0.000000D+00 E= 8.981111D-02
MO Center= 4.3D-02, 6.0D-01, -9.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.550425 2 N s 227 -5.932584 8 Cl s
123 4.024054 5 C px 122 3.734714 5 C s
125 -3.179109 5 C pz 95 -2.058328 4 O s
14 -1.691403 1 O s 42 1.477280 2 N px
124 1.311879 5 C py 44 -0.935371 2 N pz
Vector 59 Occ=0.000000D+00 E= 9.042658D-02
MO Center= 4.6D-01, 4.2D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.616355 6 Cl s 192 -1.616022 7 Cl s
124 0.977126 5 C py 229 0.676410 8 Cl py
125 0.663280 5 C pz 154 0.549466 6 Cl px
190 0.515796 7 Cl py 158 -0.490376 6 Cl px
120 0.470690 5 C py 230 0.453291 8 Cl pz
Vector 60 Occ=0.000000D+00 E= 1.098320D-01
MO Center= 4.8D-01, 1.4D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.262667 5 C s 157 -13.090585 6 Cl s
192 -13.091727 7 Cl s 123 -8.812164 5 C px
194 4.094424 7 Cl py 41 -3.574839 2 N s
160 -3.446332 6 Cl pz 124 2.777830 5 C py
159 -2.063563 6 Cl py 44 1.680205 2 N pz
Vector 61 Occ=0.000000D+00 E= 1.174912D-01
MO Center= 6.3D-01, 4.6D-01, -8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.811547 8 Cl py 124 -1.499760 5 C py
193 -1.497861 7 Cl px 157 -1.284861 6 Cl s
192 1.287916 7 Cl s 158 1.220931 6 Cl px
230 1.216611 8 Cl pz 125 -1.006986 5 C pz
160 -0.889953 6 Cl pz 194 -0.691260 7 Cl py
Vector 62 Occ=0.000000D+00 E= 1.181294D-01
MO Center= 2.3D-01, 1.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 29.171464 5 C s 227 -11.822723 8 Cl s
157 -9.829572 6 Cl s 192 -9.818933 7 Cl s
125 -4.883009 5 C pz 95 -4.098835 4 O s
228 3.754190 8 Cl px 124 2.950139 5 C py
42 2.557302 2 N px 158 -2.519150 6 Cl px
Vector 63 Occ=0.000000D+00 E= 1.195561D-01
MO Center= -1.8D-01, 4.7D-01, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.212566 5 C py 157 6.482650 6 Cl s
192 -6.493037 7 Cl s 125 4.838688 5 C pz
195 -1.833218 7 Cl pz 159 -1.638509 6 Cl py
160 1.512471 6 Cl pz 123 1.478619 5 C px
193 -1.389441 7 Cl px 158 1.288391 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.276975D-01
MO Center= -4.5D-01, -7.5D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.713591 5 C s 157 -6.516948 6 Cl s
192 -6.525367 7 Cl s 68 -6.129899 3 O s
227 -5.648765 8 Cl s 14 3.861617 1 O s
41 3.860366 2 N s 44 -3.690182 2 N pz
95 -3.461715 4 O s 43 2.964678 2 N py
Vector 65 Occ=0.000000D+00 E= 1.388359D-01
MO Center= -3.8D-01, -3.1D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.686654 6 Cl s 192 -6.698089 7 Cl s
124 5.172419 5 C py 125 3.472525 5 C pz
194 1.831818 7 Cl py 43 -1.789013 2 N py
158 1.749578 6 Cl px 160 1.222262 6 Cl pz
193 -1.227479 7 Cl px 44 -1.202091 2 N pz
Vector 66 Occ=0.000000D+00 E= 1.451394D-01
MO Center= 2.9D-01, 2.0D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.363493 5 C s 157 -10.385954 6 Cl s
192 -10.377824 7 Cl s 227 -5.699271 8 Cl s
41 -4.547498 2 N s 42 -3.770313 2 N px
194 3.096293 7 Cl py 160 -2.339933 6 Cl pz
68 -2.305898 3 O s 158 -2.285743 6 Cl px
Vector 67 Occ=0.000000D+00 E= 1.631501D-01
MO Center= -1.0D+00, -1.2D-01, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.630509 5 C px 227 -12.261147 8 Cl s
157 7.975292 6 Cl s 192 7.977455 7 Cl s
122 -7.413149 5 C s 125 -5.876893 5 C pz
41 4.928469 2 N s 160 3.225334 6 Cl pz
14 -3.081943 1 O s 95 2.871242 4 O s
Vector 68 Occ=0.000000D+00 E= 1.707214D-01
MO Center= -3.0D-01, 7.0D-03, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.656630 6 Cl s 192 -5.679621 7 Cl s
194 2.297889 7 Cl py 160 1.883344 6 Cl pz
124 1.541389 5 C py 158 1.134240 6 Cl px
125 0.991548 5 C pz 43 0.877599 2 N py
159 0.857152 6 Cl py 141 -0.748274 6 Cl s
Vector 69 Occ=0.000000D+00 E= 1.709861D-01
MO Center= 2.4D-01, -6.5D-02, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.877445 2 N s 125 -5.712731 5 C pz
122 -4.137399 5 C s 124 3.973880 5 C py
227 3.206711 8 Cl s 230 2.010477 8 Cl pz
44 -1.958049 2 N pz 157 -1.909570 6 Cl s
42 1.896451 2 N px 192 -1.857177 7 Cl s
Vector 70 Occ=0.000000D+00 E= 1.925312D-01
MO Center= -3.8D-01, 3.2D-02, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 41.025192 5 C s 157 -13.017452 6 Cl s
192 -13.009936 7 Cl s 227 -12.464297 8 Cl s
41 -7.654581 2 N s 125 -4.033122 5 C pz
228 3.670396 8 Cl px 124 3.263258 5 C py
123 -2.727109 5 C px 194 2.534942 7 Cl py
Vector 71 Occ=0.000000D+00 E= 2.242459D-01
MO Center= 7.0D-03, -3.2D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -24.518616 5 C px 122 23.606434 5 C s
227 19.379589 8 Cl s 157 -18.010182 6 Cl s
192 -18.018641 7 Cl s 41 -10.206033 2 N s
194 4.583239 7 Cl py 160 -4.006779 6 Cl pz
68 3.868092 3 O s 228 -3.836867 8 Cl px
Vector 72 Occ=0.000000D+00 E= 2.448387D-01
MO Center= -7.3D-01, -8.3D-01, 1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.881069 6 Cl s 192 -5.811233 7 Cl s
124 2.735363 5 C py 125 1.833157 5 C pz
194 1.784341 7 Cl py 160 1.686336 6 Cl pz
16 -1.637011 1 O py 43 1.358471 2 N py
17 -1.099128 1 O pz 44 0.910636 2 N pz
Vector 73 Occ=0.000000D+00 E= 2.489582D-01
MO Center= -1.9D-01, -6.1D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.833090 5 C s 157 -20.402500 6 Cl s
192 -20.395609 7 Cl s 123 -17.386689 5 C px
41 -8.404840 2 N s 227 7.903588 8 Cl s
194 5.178008 7 Cl py 160 -4.329626 6 Cl pz
42 2.998712 2 N px 159 -2.686206 6 Cl py
Vector 74 Occ=0.000000D+00 E= 2.525564D-01
MO Center= -7.0D-01, -3.9D-01, 8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.382056 7 Cl s 157 8.297377 6 Cl s
124 7.221727 5 C py 125 4.858290 5 C pz
43 -2.402676 2 N py 70 1.966575 3 O py
194 1.888967 7 Cl py 44 -1.629876 2 N pz
160 1.628767 6 Cl pz 123 1.467257 5 C px
Vector 75 Occ=0.000000D+00 E= 2.582147D-01
MO Center= -2.8D-01, -7.6D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.654898 5 C s 227 -11.755715 8 Cl s
41 -9.697760 2 N s 42 -5.297666 2 N px
123 5.293926 5 C px 14 4.842671 1 O s
228 2.542914 8 Cl px 157 -2.495963 6 Cl s
192 -2.426295 7 Cl s 98 2.293681 4 O pz
Vector 76 Occ=0.000000D+00 E= 2.637130D-01
MO Center= -1.2D-01, -7.5D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.913603 8 Cl s 122 -15.970010 5 C s
123 -12.268621 5 C px 125 4.804600 5 C pz
44 -4.463838 2 N pz 228 -4.013872 8 Cl px
43 2.997579 2 N py 14 2.886598 1 O s
71 2.359821 3 O pz 68 -2.233535 3 O s
Vector 77 Occ=0.000000D+00 E= 2.777524D-01
MO Center= -8.5D-01, -6.1D-01, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.970158 2 N s 227 -5.823231 8 Cl s
123 5.219799 5 C px 95 -3.353389 4 O s
122 2.390798 5 C s 14 -1.872024 1 O s
42 1.360204 2 N px 44 -1.346846 2 N pz
37 -1.231824 2 N s 228 1.222186 8 Cl px
Vector 78 Occ=0.000000D+00 E= 2.965613D-01
MO Center= 3.5D-02, -6.5D-01, 9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.321710 5 C py 157 6.840559 6 Cl s
192 -6.772282 7 Cl s 125 4.913632 5 C pz
43 3.046784 2 N py 97 -2.906843 4 O py
44 2.038798 2 N pz 98 -1.954521 4 O pz
70 -1.591085 3 O py 123 1.518499 5 C px
Vector 79 Occ=0.000000D+00 E= 3.038619D-01
MO Center= 2.2D-01, -2.8D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 47.662062 5 C s 41 -22.818754 2 N s
157 -19.130109 6 Cl s 192 -19.147588 7 Cl s
123 -11.993594 5 C px 68 5.137252 3 O s
44 4.815204 2 N pz 194 4.773761 7 Cl py
96 -4.345110 4 O px 160 -3.846367 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.140184D-01
MO Center= -2.4D-01, -7.9D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.646817 5 C s 157 -11.143500 6 Cl s
192 -11.154107 7 Cl s 68 -6.355457 3 O s
41 6.004052 2 N s 95 -5.272268 4 O s
123 -5.152837 5 C px 42 -3.681992 2 N px
14 -3.458660 1 O s 194 2.951028 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.293083D-01
MO Center= 2.7D-01, 4.9D-01, -8.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.191465 5 C py 125 2.144347 5 C pz
194 -1.143560 7 Cl py 43 -1.086766 2 N py
190 0.971618 7 Cl py 229 -0.974900 8 Cl py
160 -0.887180 6 Cl pz 159 -0.868060 6 Cl py
97 -0.753619 4 O py 156 0.742324 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.315124D-01
MO Center= -1.6D-01, 1.2D-02, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.151326 4 O s 227 -4.947119 8 Cl s
44 4.900216 2 N pz 122 3.911928 5 C s
14 -3.377859 1 O s 42 -2.791926 2 N px
43 -2.718535 2 N py 98 -2.267855 4 O pz
228 2.241573 8 Cl px 125 -2.047731 5 C pz
Vector 83 Occ=0.000000D+00 E= 3.411564D-01
MO Center= -1.5D-01, -7.3D-02, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.554031 5 C s 123 -13.841066 5 C px
157 -10.156478 6 Cl s 192 -10.159009 7 Cl s
227 9.776892 8 Cl s 68 -9.720597 3 O s
42 -5.671618 2 N px 125 5.656375 5 C pz
98 4.050756 4 O pz 160 -3.220696 6 Cl pz
Vector 84 Occ=0.000000D+00 E= 3.641286D-01
MO Center= -3.8D-01, -4.7D-01, 8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.246496 5 C s 157 -11.904863 6 Cl s
192 -11.908104 7 Cl s 95 -8.113392 4 O s
123 -7.771150 5 C px 14 7.205707 1 O s
41 -6.113334 2 N s 44 -3.339528 2 N pz
194 3.064807 7 Cl py 68 2.794725 3 O s
Vector 85 Occ=0.000000D+00 E= 3.738152D-01
MO Center= -3.9D-01, 3.9D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.120022 6 Cl s 192 -1.096051 7 Cl s
155 0.930671 6 Cl py 195 -0.886013 7 Cl pz
191 0.795498 7 Cl pz 190 0.772337 7 Cl py
159 -0.734571 6 Cl py 154 0.523838 6 Cl px
124 0.520121 5 C py 43 0.484058 2 N py
Vector 86 Occ=0.000000D+00 E= 3.959612D-01
MO Center= -9.2D-02, -3.5D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -9.984382 8 Cl s 123 9.765067 5 C px
95 9.316079 4 O s 42 -7.387045 2 N px
68 -7.205931 3 O s 14 5.064504 1 O s
157 3.517066 6 Cl s 192 3.521026 7 Cl s
118 -2.739191 5 C s 125 -2.536160 5 C pz
Vector 87 Occ=0.000000D+00 E= 4.018903D-01
MO Center= -3.7D-01, 3.7D-01, -4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.938795 2 N s 122 -5.449392 5 C s
95 -3.894790 4 O s 125 -3.275978 5 C pz
123 2.871580 5 C px 157 2.672660 6 Cl s
192 2.672450 7 Cl s 227 -2.583732 8 Cl s
42 2.541441 2 N px 96 2.084935 4 O px
Vector 88 Occ=0.000000D+00 E= 4.091451D-01
MO Center= 4.0D-01, 4.5D-01, -7.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.007262 5 C py 190 1.386059 7 Cl py
121 1.346392 5 C pz 154 1.231815 6 Cl px
43 1.092919 2 N py 141 0.975089 6 Cl s
176 -0.975505 7 Cl s 156 0.965237 6 Cl pz
189 -0.840470 7 Cl px 225 -0.817403 8 Cl py
Vector 89 Occ=0.000000D+00 E= 4.192802D-01
MO Center= 1.4D+00, 1.1D-01, -5.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -8.856627 8 Cl s 123 8.382582 5 C px
41 4.624672 2 N s 157 3.701874 6 Cl s
192 3.703831 7 Cl s 14 2.511566 1 O s
98 -2.347482 4 O pz 125 -2.351277 5 C pz
122 -2.315026 5 C s 95 -1.712395 4 O s
Vector 90 Occ=0.000000D+00 E= 4.201167D-01
MO Center= -9.8D-02, 4.6D-01, -6.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.141324 7 Cl px 43 1.043795 2 N py
193 -0.908294 7 Cl px 154 -0.898308 6 Cl px
124 -0.870537 5 C py 158 0.808006 6 Cl px
156 0.720345 6 Cl pz 44 0.707730 2 N pz
190 0.598585 7 Cl py 155 0.591479 6 Cl py
Vector 91 Occ=0.000000D+00 E= 4.240149D-01
MO Center= 9.5D-01, 3.9D-01, -8.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.379641 8 Cl py 229 -1.190381 8 Cl py
193 0.937336 7 Cl px 226 0.925166 8 Cl pz
230 -0.798166 8 Cl pz 158 -0.732102 6 Cl px
189 -0.704034 7 Cl px 154 0.645292 6 Cl px
160 0.567080 6 Cl pz 222 -0.556259 8 Cl py
Vector 92 Occ=0.000000D+00 E= 4.248897D-01
MO Center= 2.2D-02, 4.2D-01, -6.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.421651 5 C s 95 3.689094 4 O s
14 -3.590583 1 O s 44 3.559426 2 N pz
227 -3.323311 8 Cl s 41 -2.277349 2 N s
43 -2.223748 2 N py 68 2.119869 3 O s
157 -2.113618 6 Cl s 192 -2.109730 7 Cl s
Vector 93 Occ=0.000000D+00 E= 4.319404D-01
MO Center= 2.3D-01, -9.1D-02, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.499834 8 Cl s 123 -10.488270 5 C px
14 -8.916226 1 O s 42 7.606313 2 N px
68 7.092250 3 O s 122 -7.005320 5 C s
95 -3.540667 4 O s 43 -2.928761 2 N py
224 -2.187933 8 Cl px 192 -2.077895 7 Cl s
Vector 94 Occ=0.000000D+00 E= 4.353227D-01
MO Center= -1.8D-01, 5.8D-01, -8.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.549210 5 C py 156 -1.349069 6 Cl pz
190 -1.157978 7 Cl py 125 1.038147 5 C pz
195 -1.029277 7 Cl pz 191 1.013166 7 Cl pz
159 -0.927895 6 Cl py 120 -0.913275 5 C py
160 0.666444 6 Cl pz 155 0.655773 6 Cl py
Vector 95 Occ=0.000000D+00 E= 4.438441D-01
MO Center= 6.3D-01, 1.0D-01, -3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.535941 5 C s 157 -12.049218 6 Cl s
192 -12.048983 7 Cl s 95 -9.305929 4 O s
14 7.508870 1 O s 123 -6.758846 5 C px
44 -4.708802 2 N pz 68 -4.450123 3 O s
227 -3.641123 8 Cl s 43 3.468422 2 N py
Vector 96 Occ=0.000000D+00 E= 4.563836D-01
MO Center= 5.5D-01, 3.2D-01, -6.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.084664 2 N py 70 -0.858280 3 O py
44 0.719878 2 N pz 97 -0.634530 4 O py
71 -0.577617 3 O pz 238 0.449696 8 Cl d 0
157 -0.435239 6 Cl s 225 0.430697 8 Cl py
98 -0.422090 4 O pz 192 0.392428 7 Cl s
Vector 97 Occ=0.000000D+00 E= 4.651422D-01
MO Center= -2.0D-01, -2.9D-01, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.394340 5 C s 14 8.929719 1 O s
157 -6.204541 6 Cl s 192 -6.207982 7 Cl s
68 -6.146213 3 O s 41 -5.563516 2 N s
123 -4.983122 5 C px 125 4.894758 5 C pz
42 -4.198634 2 N px 95 -3.561506 4 O s
Vector 98 Occ=0.000000D+00 E= 4.701452D-01
MO Center= 1.1D-01, 3.5D-01, -5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.509263 5 C s 157 -16.213044 6 Cl s
192 -16.220777 7 Cl s 123 -12.195358 5 C px
227 7.107448 8 Cl s 68 -4.425677 3 O s
41 -4.234894 2 N s 98 3.950527 4 O pz
194 3.622269 7 Cl py 95 -3.230481 4 O s
Vector 99 Occ=0.000000D+00 E= 4.781349D-01
MO Center= 4.2D-01, 3.4D-02, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.915646 5 C s 68 -8.715535 3 O s
14 7.049474 1 O s 157 -6.721072 6 Cl s
192 -6.725411 7 Cl s 42 -4.493142 2 N px
44 -4.290320 2 N pz 43 3.800252 2 N py
95 -3.593063 4 O s 123 -3.255612 5 C px
Vector 100 Occ=0.000000D+00 E= 4.800768D-01
MO Center= -1.7D-01, 5.3D-01, -7.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.692663 6 Cl pz 191 -0.586807 7 Cl pz
225 0.579860 8 Cl py 195 0.495289 7 Cl pz
190 0.442364 7 Cl py 203 0.427731 7 Cl d 0
192 -0.408756 7 Cl s 226 0.387348 8 Cl pz
43 -0.376465 2 N py 159 0.378324 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.365202D-01
MO Center= 1.0D-01, 3.9D-01, -6.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.491168 6 Cl s 192 -6.351264 7 Cl s
124 4.500697 5 C py 125 3.020383 5 C pz
120 1.721826 5 C py 160 1.426556 6 Cl pz
194 1.395001 7 Cl py 155 1.355692 6 Cl py
191 1.268490 7 Cl pz 121 1.146912 5 C pz
Vector 102 Occ=0.000000D+00 E= 5.376329D-01
MO Center= -4.1D-01, 3.2D-01, -3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.094608 5 C s 41 -6.173936 2 N s
192 -5.111047 7 Cl s 157 -4.980916 6 Cl s
68 4.685137 3 O s 123 -3.197969 5 C px
44 2.934479 2 N pz 69 1.949845 3 O px
14 -1.917195 1 O s 43 -1.793522 2 N py
Vector 103 Occ=0.000000D+00 E= 5.387535D-01
MO Center= -2.8D-01, 1.2D-01, -8.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.933464 5 C s 123 -15.071401 5 C px
157 -13.188613 6 Cl s 192 -13.208486 7 Cl s
227 9.241341 8 Cl s 41 -8.984397 2 N s
95 -7.507722 4 O s 14 5.471451 1 O s
68 -4.042450 3 O s 194 3.141648 7 Cl py
Vector 104 Occ=0.000000D+00 E= 5.975320D-01
MO Center= 5.7D-01, -1.3D-01, 1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.764118 5 C s 41 -13.923669 2 N s
157 -7.904218 6 Cl s 192 -7.905512 7 Cl s
123 -4.465866 5 C px 98 4.363173 4 O pz
68 4.135058 3 O s 96 -3.875959 4 O px
44 2.335348 2 N pz 42 -2.214835 2 N px
Vector 105 Occ=0.000000D+00 E= 6.336136D-01
MO Center= 3.4D-01, 4.9D-01, -8.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.138183 7 Cl px 225 -1.049143 8 Cl py
154 -0.900479 6 Cl px 193 -0.851133 7 Cl px
155 0.777380 6 Cl py 229 0.721106 8 Cl py
158 0.715594 6 Cl px 226 -0.704645 8 Cl pz
159 -0.507525 6 Cl py 230 0.484437 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.474164D-01
MO Center= -1.1D-01, 4.4D-01, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.256000 6 Cl s 192 -4.253692 7 Cl s
124 1.422402 5 C py 120 1.100715 5 C py
190 1.096353 7 Cl py 194 1.064071 7 Cl py
125 0.954325 5 C pz 160 0.903387 6 Cl pz
154 0.833880 6 Cl px 156 0.812576 6 Cl pz
Vector 107 Occ=0.000000D+00 E= 6.652287D-01
MO Center= 5.4D-01, 4.2D-01, -7.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.850355 5 C s 157 -13.473945 6 Cl s
192 -13.474535 7 Cl s 123 -11.340490 5 C px
227 8.587954 8 Cl s 41 -7.681410 2 N s
194 3.161522 7 Cl py 98 2.963462 4 O pz
160 -2.586997 6 Cl pz 95 -2.520124 4 O s
Vector 108 Occ=0.000000D+00 E= 6.969221D-01
MO Center= 2.7D-01, 3.6D-01, -6.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -10.300148 5 C px 227 9.709677 8 Cl s
122 9.381245 5 C s 157 -6.752295 6 Cl s
192 -6.751728 7 Cl s 41 -6.424608 2 N s
125 3.125660 5 C pz 194 1.786018 7 Cl py
228 -1.777945 8 Cl px 160 -1.673807 6 Cl pz
Vector 109 Occ=0.000000D+00 E= 7.344069D-01
MO Center= -6.6D-01, -6.8D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.474303 6 Cl s 192 -3.486168 7 Cl s
124 2.926253 5 C py 125 1.966583 5 C pz
39 1.682279 2 N py 40 1.127408 2 N pz
43 -1.071057 2 N py 158 0.751196 6 Cl px
44 -0.718178 2 N pz 35 -0.631206 2 N py
Vector 110 Occ=0.000000D+00 E= 7.416503D-01
MO Center= 1.5D-01, -1.0D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.664933 8 Cl s 123 -7.073168 5 C px
157 -3.518967 6 Cl s 192 -3.525023 7 Cl s
14 -2.568967 1 O s 118 -2.546995 5 C s
40 2.078996 2 N pz 95 2.005806 4 O s
68 1.684322 3 O s 228 -1.541908 8 Cl px
Vector 111 Occ=0.000000D+00 E= 8.132137D-01
MO Center= 1.9D-01, 1.1D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.573195 5 C py 121 1.726454 5 C pz
141 1.204178 6 Cl s 176 -1.204404 7 Cl s
124 -0.895398 5 C py 157 -0.720895 6 Cl s
192 0.715100 7 Cl s 225 -0.680495 8 Cl py
191 -0.668297 7 Cl pz 155 -0.631431 6 Cl py
Vector 112 Occ=0.000000D+00 E= 8.354613D-01
MO Center= -5.6D-01, -2.5D-01, 5.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.502565 2 N s 68 -4.773564 3 O s
227 -3.470356 8 Cl s 123 3.260300 5 C px
38 -2.903411 2 N px 121 2.364971 5 C pz
125 -2.247520 5 C pz 14 -2.159025 1 O s
118 1.878146 5 C s 40 1.699463 2 N pz
Vector 113 Occ=0.000000D+00 E= 8.740604D-01
MO Center= -6.3D-01, -6.6D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.159432 7 Cl s 157 4.136547 6 Cl s
124 2.301535 5 C py 125 1.543515 5 C pz
194 0.976423 7 Cl py 120 0.865340 5 C py
160 0.781926 6 Cl pz 158 0.664001 6 Cl px
190 0.606873 7 Cl py 97 -0.597792 4 O py
Vector 114 Occ=0.000000D+00 E= 8.830302D-01
MO Center= -4.5D-01, -2.7D-01, 5.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.474912 5 C s 41 -11.308719 2 N s
157 -9.924471 6 Cl s 192 -9.916709 7 Cl s
123 -7.839883 5 C px 37 3.389377 2 N s
44 2.927247 2 N pz 68 2.660295 3 O s
194 2.303765 7 Cl py 118 -2.094079 5 C s
Vector 115 Occ=0.000000D+00 E= 8.996908D-01
MO Center= -3.9D-01, -3.5D-01, 6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.912659 5 C s 95 -8.522950 4 O s
157 -5.274951 6 Cl s 192 -5.271705 7 Cl s
121 3.901327 5 C pz 123 -3.607423 5 C px
68 3.572206 3 O s 118 3.550267 5 C s
38 2.809269 2 N px 37 -2.622372 2 N s
Vector 116 Occ=0.000000D+00 E= 9.112814D-01
MO Center= 2.4D-01, -4.0D-01, 5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.009150 5 C s 37 -4.291440 2 N s
123 3.766521 5 C px 10 3.552279 1 O s
122 -3.405673 5 C s 14 3.382338 1 O s
119 3.327514 5 C px 40 -3.148249 2 N pz
95 -2.992668 4 O s 98 2.894943 4 O pz
Vector 117 Occ=0.000000D+00 E= 9.648173D-01
MO Center= -4.6D-01, -8.3D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.712048 5 C s 95 -5.564604 4 O s
227 -3.167575 8 Cl s 38 2.309038 2 N px
157 -1.890841 6 Cl s 192 -1.889768 7 Cl s
14 1.874842 1 O s 64 1.792253 3 O s
44 -1.606918 2 N pz 65 1.532919 3 O px
Vector 118 Occ=0.000000D+00 E= 9.749646D-01
MO Center= 1.8D-01, -4.8D-01, 6.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.030108 5 C s 157 -5.881138 6 Cl s
192 -5.880160 7 Cl s 41 -3.357968 2 N s
123 -3.035169 5 C px 227 -1.697209 8 Cl s
96 -1.383520 4 O px 194 1.364775 7 Cl py
119 1.224832 5 C px 38 -1.204692 2 N px
Vector 119 Occ=0.000000D+00 E= 1.006404D+00
MO Center= -9.6D-01, -5.4D-01, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.116825 3 O py 124 -1.109202 5 C py
157 -1.099168 6 Cl s 192 1.101330 7 Cl s
12 -0.877449 1 O py 70 -0.880963 3 O py
67 0.750008 3 O pz 125 -0.743456 5 C pz
141 -0.676216 6 Cl s 176 0.675778 7 Cl s
Vector 120 Occ=0.000000D+00 E= 1.014759D+00
MO Center= 3.7D-02, -5.1D-01, 7.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.602844 5 C py 157 1.884680 6 Cl s
192 -1.880754 7 Cl s 125 1.747299 5 C pz
97 -1.422054 4 O py 98 -0.956515 4 O pz
120 0.785790 5 C py 93 0.606831 4 O py
131 0.584085 5 C d -2 123 0.536028 5 C px
Vector 121 Occ=0.000000D+00 E= 1.026131D+00
MO Center= 1.1D-01, -1.9D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.299005 5 C s 37 4.057010 2 N s
95 3.402933 4 O s 14 -3.364950 1 O s
157 2.848231 6 Cl s 192 2.854031 7 Cl s
10 -2.242435 1 O s 41 -1.978552 2 N s
123 1.840452 5 C px 98 1.813233 4 O pz
Vector 122 Occ=0.000000D+00 E= 1.055859D+00
MO Center= -1.8D-01, -7.9D-01, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.247795 1 O py 157 1.136833 6 Cl s
192 -1.135492 7 Cl s 16 -1.068139 1 O py
43 1.071391 2 N py 13 0.838294 1 O pz
44 0.721575 2 N pz 17 -0.716978 1 O pz
140 0.538095 6 Cl s 141 -0.536844 6 Cl s
Vector 123 Occ=0.000000D+00 E= 1.064153D+00
MO Center= -4.2D-01, -4.2D-01, 7.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.010236 5 C s 37 6.782484 2 N s
118 5.545368 5 C s 68 -5.288532 3 O s
95 -3.336066 4 O s 98 3.302220 4 O pz
157 -3.030672 6 Cl s 192 -3.033982 7 Cl s
64 -2.961075 3 O s 42 -2.791421 2 N px
Vector 124 Occ=0.000000D+00 E= 1.088153D+00
MO Center= -7.0D-01, -6.7D-01, 1.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.427680 5 C s 14 9.221016 1 O s
68 -7.723484 3 O s 157 -6.717730 6 Cl s
192 -6.724900 7 Cl s 40 -5.159930 2 N pz
123 -4.900413 5 C px 10 4.809399 1 O s
38 -4.638330 2 N px 39 4.413971 2 N py
Vector 125 Occ=0.000000D+00 E= 1.092042D+00
MO Center= -7.6D-01, -9.5D-01, 1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.937629 3 O s 41 -6.114221 2 N s
95 5.746921 4 O s 37 -4.910327 2 N s
118 -3.650080 5 C s 44 3.358110 2 N pz
38 3.312105 2 N px 64 2.614305 3 O s
65 2.394133 3 O px 43 -2.236881 2 N py
Vector 126 Occ=0.000000D+00 E= 1.093907D+00
MO Center= -7.1D-01, -4.9D-01, 9.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.331829 2 N py 66 1.052728 3 O py
70 -0.952820 3 O py 16 -0.854186 1 O py
44 0.840793 2 N pz 124 -0.839571 5 C py
12 0.803388 1 O py 176 0.747501 7 Cl s
141 -0.739362 6 Cl s 67 0.689831 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.122733D+00
MO Center= -7.1D-01, 1.2D-01, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.701317 6 Cl s 192 -2.700231 7 Cl s
141 -1.858620 6 Cl s 176 1.857919 7 Cl s
140 1.468446 6 Cl s 175 -1.468414 7 Cl s
194 1.230018 7 Cl py 160 1.022943 6 Cl pz
124 0.883896 5 C py 190 -0.757323 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.137097D+00
MO Center= -2.1D-01, -2.7D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.073194 5 C s 95 -6.130433 4 O s
118 5.455138 5 C s 37 5.079793 2 N s
157 -4.741217 6 Cl s 192 -4.736715 7 Cl s
14 -3.070243 1 O s 121 3.026366 5 C pz
91 -2.855479 4 O s 41 2.770602 2 N s
Vector 129 Occ=0.000000D+00 E= 1.165526D+00
MO Center= -5.8D-01, -3.0D-01, 6.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.867341 8 Cl s 123 -6.040036 5 C px
42 5.472076 2 N px 95 -4.780214 4 O s
14 -4.034367 1 O s 118 3.901908 5 C s
122 -3.767813 5 C s 68 3.584968 3 O s
211 -2.652421 8 Cl s 228 -2.354738 8 Cl px
Vector 130 Occ=0.000000D+00 E= 1.194592D+00
MO Center= 1.5D-01, -6.9D-01, 9.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.027394 5 C py 157 2.965684 6 Cl s
192 -2.957256 7 Cl s 125 2.032022 5 C pz
93 1.836430 4 O py 97 -1.698047 4 O py
94 1.232506 4 O pz 43 1.216115 2 N py
98 -1.142125 4 O pz 44 0.820213 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.205433D+00
MO Center= -2.5D-02, 3.5D-02, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.474449 5 C px 227 -5.539582 8 Cl s
122 -4.499932 5 C s 157 3.872116 6 Cl s
192 3.878235 7 Cl s 118 -3.843900 5 C s
14 -2.826845 1 O s 41 2.632545 2 N s
141 2.410643 6 Cl s 176 2.408191 7 Cl s
Vector 132 Occ=0.000000D+00 E= 1.231305D+00
MO Center= 9.1D-01, -2.2D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.797304 5 C s 41 -7.501246 2 N s
157 -6.677939 6 Cl s 192 -6.683198 7 Cl s
123 -5.144222 5 C px 211 -4.517993 8 Cl s
42 -2.994496 2 N px 227 2.851899 8 Cl s
14 2.606239 1 O s 119 2.495624 5 C px
Vector 133 Occ=0.000000D+00 E= 1.250913D+00
MO Center= -1.1D-01, 2.3D-01, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.272468 6 Cl s 176 -4.269726 7 Cl s
120 4.235622 5 C py 121 2.845133 5 C pz
157 -2.327397 6 Cl s 192 2.316804 7 Cl s
124 -1.897151 5 C py 190 1.539116 7 Cl py
125 -1.273000 5 C pz 154 1.260705 6 Cl px
Vector 134 Occ=0.000000D+00 E= 1.277171D+00
MO Center= 3.3D-01, -9.0D-02, 3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.303629 5 C s 157 -4.270862 6 Cl s
192 -4.272298 7 Cl s 211 3.770169 8 Cl s
41 -3.355091 2 N s 95 -3.354908 4 O s
119 -3.291256 5 C px 38 2.668845 2 N px
92 2.247925 4 O px 121 2.063797 5 C pz
Vector 135 Occ=0.000000D+00 E= 1.305037D+00
MO Center= 9.9D-02, -8.6D-03, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.845408 5 C s 157 -6.840317 6 Cl s
192 -6.843030 7 Cl s 14 6.160949 1 O s
41 -6.094687 2 N s 123 -5.074147 5 C px
68 -4.105894 3 O s 141 -3.870194 6 Cl s
176 -3.874735 7 Cl s 119 -3.592558 5 C px
Vector 136 Occ=0.000000D+00 E= 1.407937D+00
MO Center= -2.4D-01, -9.2D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.900553 5 C s 37 -4.387958 2 N s
157 -3.944217 6 Cl s 192 -3.946884 7 Cl s
118 3.474026 5 C s 123 -2.489793 5 C px
121 2.466463 5 C pz 41 -2.277620 2 N s
40 2.210453 2 N pz 98 2.186938 4 O pz
Vector 137 Occ=0.000000D+00 E= 1.463894D+00
MO Center= -1.2D+00, -8.9D-01, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.583747 3 O d 0 23 0.516888 1 O d -2
157 -0.418745 6 Cl s 192 0.399877 7 Cl s
26 -0.364109 1 O d 1 120 0.365897 5 C py
81 0.295077 3 O d 2 78 0.290046 3 O d -1
121 0.247465 5 C pz 176 -0.232863 7 Cl s
Vector 138 Occ=0.000000D+00 E= 1.490831D+00
MO Center= -5.6D-01, -3.5D-01, 7.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.321003 5 C s 157 -4.030265 6 Cl s
192 -4.031817 7 Cl s 41 -3.614361 2 N s
123 -2.919433 5 C px 37 -2.248144 2 N s
10 1.729856 1 O s 98 1.350325 4 O pz
119 -1.351082 5 C px 227 1.010739 8 Cl s
Vector 139 Occ=0.000000D+00 E= 1.504601D+00
MO Center= -1.3D+00, -9.6D-01, 1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.901376 2 N s 122 -5.541017 5 C s
68 -5.460586 3 O s 64 4.443197 3 O s
10 4.133588 1 O s 14 -4.095869 1 O s
37 -3.918975 2 N s 95 3.257227 4 O s
42 -2.199909 2 N px 227 1.685729 8 Cl s
Vector 140 Occ=0.000000D+00 E= 1.508268D+00
MO Center= -6.2D-01, -7.9D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.365699 6 Cl s 192 -1.335609 7 Cl s
120 1.321767 5 C py 141 1.057489 6 Cl s
176 -1.054144 7 Cl s 124 1.047800 5 C py
121 0.886141 5 C pz 125 0.701512 5 C pz
190 0.585710 7 Cl py 97 -0.534676 4 O py
Vector 141 Occ=0.000000D+00 E= 1.614688D+00
MO Center= -2.6D-01, -8.0D-01, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.643809 4 O s 68 -3.210896 3 O s
42 -3.064145 2 N px 123 2.916203 5 C px
91 -2.696363 4 O s 14 2.639898 1 O s
227 -2.647347 8 Cl s 37 2.245470 2 N s
41 -1.981275 2 N s 10 -1.812840 1 O s
Vector 142 Occ=0.000000D+00 E= 1.639557D+00
MO Center= -8.7D-01, -7.9D-01, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.393777 1 O s 68 -7.860553 3 O s
95 -5.857942 4 O s 122 5.351301 5 C s
44 -4.263101 2 N pz 43 3.337559 2 N py
64 3.200906 3 O s 42 -2.331554 2 N px
10 -2.088607 1 O s 41 1.773507 2 N s
Vector 143 Occ=0.000000D+00 E= 1.720116D+00
MO Center= -8.9D-01, -9.0D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.643118 1 O s 64 -4.658173 3 O s
40 -4.060787 2 N pz 39 3.407845 2 N py
38 -3.337988 2 N px 68 2.771382 3 O s
37 -1.928564 2 N s 41 -1.599203 2 N s
13 -1.511314 1 O pz 65 -1.390236 3 O px
Vector 144 Occ=0.000000D+00 E= 1.736934D+00
MO Center= -5.5D-01, -4.8D-01, 8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.663368 5 C s 41 -2.294039 2 N s
10 -2.087559 1 O s 123 -1.965198 5 C px
157 -1.872142 6 Cl s 192 -1.872060 7 Cl s
38 1.452512 2 N px 37 1.317254 2 N s
40 0.974279 2 N pz 39 -0.950866 2 N py
Vector 145 Occ=0.000000D+00 E= 1.794512D+00
MO Center= -4.9D-01, -7.6D-01, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.848876 5 C s 91 -4.882954 4 O s
118 4.051956 5 C s 157 -3.271924 6 Cl s
192 -3.278537 7 Cl s 95 -3.204659 4 O s
38 3.163478 2 N px 37 -2.692848 2 N s
121 2.403299 5 C pz 14 2.263388 1 O s
Vector 146 Occ=0.000000D+00 E= 1.811704D+00
MO Center= 1.9D-01, -3.9D-01, 5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.100508 4 O py 120 -1.001450 5 C py
124 0.985004 5 C py 133 -0.825315 5 C d 0
157 0.790978 6 Cl s 192 -0.767226 7 Cl s
94 0.733751 4 O pz 121 -0.683106 5 C pz
106 -0.673221 4 O d 0 125 0.665297 5 C pz
Vector 147 Occ=0.000000D+00 E= 1.857576D+00
MO Center= -4.8D-01, -8.8D-01, 1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.871681 5 C s 37 4.227621 2 N s
41 -4.208882 2 N s 157 -3.019341 6 Cl s
192 -3.008020 7 Cl s 123 -2.160054 5 C px
10 -1.995423 1 O s 14 1.991518 1 O s
64 -1.420025 3 O s 42 -1.225818 2 N px
Vector 148 Occ=0.000000D+00 E= 1.865687D+00
MO Center= -5.0D-01, -6.9D-01, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.995122 2 N py 192 -0.922027 7 Cl s
157 0.889423 6 Cl s 124 0.838190 5 C py
40 0.668316 2 N pz 125 0.567846 5 C pz
104 0.558832 4 O d -2 120 0.518622 5 C py
66 -0.514034 3 O py 77 -0.490268 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.082795D+00
MO Center= -6.9D-01, -8.3D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.660789 2 N d 0 50 0.643943 2 N d -2
12 0.560769 1 O py 124 -0.531622 5 C py
39 -0.492599 2 N py 157 -0.488844 6 Cl s
79 0.485615 3 O d 0 192 0.483589 7 Cl s
25 -0.471551 1 O d 0 27 -0.445878 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.149651D+00
MO Center= 3.8D-01, -3.8D-01, 4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.613649 5 C s 95 -2.847964 4 O s
157 -2.671714 6 Cl s 192 -2.672757 7 Cl s
118 2.650221 5 C s 94 2.608659 4 O pz
121 2.061632 5 C pz 38 -1.737986 2 N px
41 1.703010 2 N s 93 -1.631409 4 O py
Vector 151 Occ=0.000000D+00 E= 2.220254D+00
MO Center= 7.6D-01, 4.0D-01, -8.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.212032 8 Cl py 219 -1.116089 8 Cl py
186 -1.015108 7 Cl px 183 0.924453 7 Cl px
151 0.887069 6 Cl px 225 -0.850013 8 Cl py
223 0.813703 8 Cl pz 148 -0.802931 6 Cl px
189 0.754920 7 Cl px 220 -0.749285 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.225774D+00
MO Center= -1.4D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.288564 6 Cl py 188 1.175855 7 Cl pz
149 -1.147689 6 Cl py 185 -1.064085 7 Cl pz
155 -0.815030 6 Cl py 191 -0.771769 7 Cl pz
157 -0.690771 6 Cl s 192 0.692380 7 Cl s
124 -0.616327 5 C py 222 0.605140 8 Cl py
Vector 153 Occ=0.000000D+00 E= 2.239552D+00
MO Center= 4.6D-01, 2.5D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.572734 5 C s 41 -3.115932 2 N s
91 -2.768096 4 O s 37 2.710623 2 N s
227 -2.042345 8 Cl s 68 1.829656 3 O s
157 -1.720076 6 Cl s 192 -1.720075 7 Cl s
38 1.690994 2 N px 92 1.553859 4 O px
Vector 154 Occ=0.000000D+00 E= 2.252189D+00
MO Center= 6.5D-01, 5.7D-02, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.321559 4 O s 37 -2.451482 2 N s
122 -2.142994 5 C s 95 1.671382 4 O s
118 -1.275052 5 C s 92 -1.249420 4 O px
14 -1.119525 1 O s 223 -1.097207 8 Cl pz
220 1.005851 8 Cl pz 121 -0.985149 5 C pz
Vector 155 Occ=0.000000D+00 E= 2.259886D+00
MO Center= -6.7D-01, -4.3D-01, 8.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.739211 2 N d 2 52 0.733076 2 N d 0
25 0.663612 1 O d 0 50 0.629683 2 N d -2
77 0.624124 3 O d -2 53 -0.619088 2 N d 1
66 0.584988 3 O py 12 -0.550134 1 O py
80 -0.486618 3 O d 1 186 0.411888 7 Cl px
Vector 156 Occ=0.000000D+00 E= 2.261183D+00
MO Center= 9.9D-02, 2.8D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.226563 5 C s 157 -4.125652 6 Cl s
192 -4.129259 7 Cl s 91 -3.245732 4 O s
123 -3.129068 5 C px 37 2.959256 2 N s
41 -1.945156 2 N s 95 -1.616736 4 O s
118 1.423989 5 C s 92 1.404553 4 O px
Vector 157 Occ=0.000000D+00 E= 2.273107D+00
MO Center= 6.0D-01, 3.8D-01, -7.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -0.731872 8 Cl py 151 0.709019 6 Cl px
219 0.673477 8 Cl py 186 -0.647600 7 Cl px
148 -0.635660 6 Cl px 183 0.584768 7 Cl px
223 -0.491700 8 Cl pz 220 0.452468 8 Cl pz
225 0.376813 8 Cl py 165 0.355044 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.302434D+00
MO Center= -2.1D-01, 3.8D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.239539 5 C s 37 2.898348 2 N s
227 -2.885568 8 Cl s 91 -2.470892 4 O s
123 2.111339 5 C px 64 -1.863598 3 O s
118 1.130115 5 C s 125 -0.998350 5 C pz
92 0.947137 4 O px 186 0.837475 7 Cl px
Vector 159 Occ=0.000000D+00 E= 2.341506D+00
MO Center= 7.1D-01, 3.9D-01, -8.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.607966 8 Cl d 0 153 0.422868 6 Cl pz
238 -0.400943 8 Cl d 0 199 0.391285 7 Cl d 1
164 -0.377827 6 Cl d 1 235 0.353550 8 Cl d 2
150 -0.338830 6 Cl pz 187 0.337218 7 Cl py
192 -0.320958 7 Cl s 120 0.318490 5 C py
Vector 160 Occ=0.000000D+00 E= 2.345168D+00
MO Center= -2.7D-01, 5.8D-01, -7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.901015 6 Cl pz 187 0.874704 7 Cl py
120 0.714605 5 C py 150 -0.715957 6 Cl pz
184 -0.682662 7 Cl py 161 0.485921 6 Cl d -2
121 0.479451 5 C pz 141 0.474565 6 Cl s
176 -0.474931 7 Cl s 156 -0.412302 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.352407D+00
MO Center= 1.3D+00, 3.1D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.937355 5 C s 123 -1.521914 5 C px
157 -1.313585 6 Cl s 192 -1.314222 7 Cl s
227 1.023551 8 Cl s 37 0.732099 2 N s
232 -0.733031 8 Cl d -1 64 -0.689956 3 O s
41 -0.602251 2 N s 237 0.489594 8 Cl d -1
Vector 162 Occ=0.000000D+00 E= 2.364152D+00
MO Center= 3.3D-02, 3.9D-01, -5.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.304225 5 C s 157 -1.268955 6 Cl s
192 -1.273306 7 Cl s 38 -1.133290 2 N px
64 -0.866347 3 O s 94 0.797595 4 O pz
188 -0.789840 7 Cl pz 95 -0.776314 4 O s
10 0.755596 1 O s 152 0.754637 6 Cl py
Vector 163 Occ=0.000000D+00 E= 2.367568D+00
MO Center= -2.1D-02, 5.0D-01, -7.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.254759 6 Cl s 192 -1.244393 7 Cl s
153 -1.137573 6 Cl pz 187 -1.088826 7 Cl py
124 0.910321 5 C py 150 0.870053 6 Cl pz
184 0.796446 7 Cl py 120 -0.652657 5 C py
125 0.610160 5 C pz 141 -0.576426 6 Cl s
Vector 164 Occ=0.000000D+00 E= 2.379699D+00
MO Center= 6.0D-02, 1.2D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.254536 5 C s 41 -2.403154 2 N s
157 -2.244970 6 Cl s 192 -2.254159 7 Cl s
64 2.211114 3 O s 123 -1.903261 5 C px
37 -1.741318 2 N s 38 1.656056 2 N px
95 -1.241825 4 O s 10 1.205753 1 O s
Vector 165 Occ=0.000000D+00 E= 2.408884D+00
MO Center= 1.8D-01, 3.0D-01, -5.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.111710 6 Cl s 192 -1.099381 7 Cl s
124 0.925255 5 C py 188 -0.771195 7 Cl pz
152 -0.728134 6 Cl py 125 0.620328 5 C pz
185 0.595097 7 Cl pz 151 -0.587738 6 Cl px
149 0.532115 6 Cl py 141 -0.480766 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.444695D+00
MO Center= -4.8D-02, 1.5D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.528632 5 C s 157 -6.670406 6 Cl s
192 -6.669586 7 Cl s 123 -6.179802 5 C px
41 -5.849253 2 N s 37 3.728143 2 N s
227 3.189224 8 Cl s 64 -2.428015 3 O s
91 -2.212538 4 O s 95 -2.070288 4 O s
Vector 167 Occ=0.000000D+00 E= 2.461798D+00
MO Center= 3.0D-01, 4.0D-01, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.296148 8 Cl s 123 -2.972648 5 C px
122 -2.390152 5 C s 41 -2.192451 2 N s
91 -2.181593 4 O s 95 -1.445636 4 O s
118 1.446451 5 C s 125 1.405013 5 C pz
10 1.137063 1 O s 40 -0.989632 2 N pz
Vector 168 Occ=0.000000D+00 E= 2.479736D+00
MO Center= -2.0D-01, 5.6D-01, -7.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.602996 6 Cl d 0 168 0.582036 6 Cl d 0
197 -0.577035 7 Cl d -1 133 0.573257 5 C d 0
202 0.565266 7 Cl d -1 222 0.537885 8 Cl py
124 -0.495940 5 C py 151 -0.492186 6 Cl px
186 0.440084 7 Cl px 219 -0.423759 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.502257D+00
MO Center= -1.8D-01, -8.8D-02, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.211991 5 C s 68 3.632036 3 O s
64 3.289287 3 O s 10 -2.975544 1 O s
38 2.564162 2 N px 14 -2.451461 1 O s
41 -2.449245 2 N s 157 -2.075670 6 Cl s
192 -2.074551 7 Cl s 40 1.947955 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.518771D+00
MO Center= -2.7D-01, -3.0D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.974837 2 N s 122 6.633772 5 C s
64 -4.271775 3 O s 10 -3.726834 1 O s
41 -2.621626 2 N s 157 -2.557800 6 Cl s
192 -2.556928 7 Cl s 65 -2.480112 3 O px
123 -2.391962 5 C px 13 1.986287 1 O pz
Vector 171 Occ=0.000000D+00 E= 2.521706D+00
MO Center= 5.6D-01, 4.6D-01, -8.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.554245 8 Cl d -2 189 -0.497097 7 Cl px
165 -0.478139 6 Cl d 2 236 -0.470816 8 Cl d -2
154 0.448675 6 Cl px 186 0.427250 7 Cl px
196 -0.420278 7 Cl d -2 225 0.408358 8 Cl py
170 0.388710 6 Cl d 2 234 -0.382927 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.556919D+00
MO Center= -2.1D-01, 5.9D-01, -8.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.791425 7 Cl s 157 1.759900 6 Cl s
124 0.802515 5 C py 190 0.717221 7 Cl py
205 0.590573 7 Cl d 2 167 0.580392 6 Cl d -1
155 0.565960 6 Cl py 162 -0.561539 6 Cl d -1
125 0.540032 5 C pz 200 -0.529582 7 Cl d 2
Vector 173 Occ=0.000000D+00 E= 2.558089D+00
MO Center= 1.1D+00, 2.8D-01, -7.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.816004 8 Cl s 123 -2.780240 5 C px
157 -2.279202 6 Cl s 192 -2.257476 7 Cl s
38 -1.698886 2 N px 37 -1.624744 2 N s
10 1.342484 1 O s 122 1.347812 5 C s
68 -1.185752 3 O s 224 -1.017265 8 Cl px
Vector 174 Occ=0.000000D+00 E= 2.570087D+00
MO Center= 4.2D-01, -2.2D-01, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.298463 2 N s 10 -5.367327 1 O s
13 2.599249 1 O pz 40 1.930870 2 N pz
12 -1.874659 1 O py 38 1.804798 2 N px
91 -1.805349 4 O s 14 -1.761301 1 O s
122 1.704226 5 C s 39 -1.665034 2 N py
Vector 175 Occ=0.000000D+00 E= 2.640732D+00
MO Center= -7.8D-01, -6.6D-01, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.766970 5 C s 64 -4.718361 3 O s
157 -3.228604 6 Cl s 192 -3.228134 7 Cl s
10 2.864196 1 O s 65 -2.813305 3 O px
38 -2.726926 2 N px 40 -2.568498 2 N pz
41 -2.343491 2 N s 39 2.280920 2 N py
Vector 176 Occ=0.000000D+00 E= 2.658329D+00
MO Center= -1.4D-01, 2.0D-01, -2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.741859 5 C s 37 -2.607786 2 N s
157 -2.142800 6 Cl s 192 -2.111251 7 Cl s
41 -2.059698 2 N s 118 2.053260 5 C s
121 1.887623 5 C pz 10 1.699601 1 O s
120 -1.630021 5 C py 119 1.306200 5 C px
Vector 177 Occ=0.000000D+00 E= 2.658857D+00
MO Center= 4.4D-01, 3.0D-01, -5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.754267 5 C py 121 1.917574 5 C pz
141 1.695315 6 Cl s 176 -1.681638 7 Cl s
187 0.763488 7 Cl py 116 -0.742394 5 C py
192 -0.744439 7 Cl s 151 0.670146 6 Cl px
157 0.647363 6 Cl s 119 0.601318 5 C px
Vector 178 Occ=0.000000D+00 E= 2.710214D+00
MO Center= -8.3D-01, -6.2D-01, 1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.909798 5 C s 227 -2.375872 8 Cl s
68 -2.106690 3 O s 42 -1.713115 2 N px
10 1.594287 1 O s 53 -1.428830 2 N d 1
37 -1.365001 2 N s 157 -1.347156 6 Cl s
192 -1.345574 7 Cl s 14 1.279744 1 O s
Vector 179 Occ=0.000000D+00 E= 2.805623D+00
MO Center= 2.3D-02, 3.5D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.302732 5 C s 119 -3.854927 5 C px
211 2.372258 8 Cl s 118 -1.596368 5 C s
157 -1.571467 6 Cl s 192 -1.571675 7 Cl s
221 -1.318891 8 Cl px 38 1.220135 2 N px
115 1.193370 5 C px 41 -1.155823 2 N s
Vector 180 Occ=0.000000D+00 E= 2.953872D+00
MO Center= 8.7D-02, 2.2D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.643657 5 C s 91 -3.460211 4 O s
37 2.388779 2 N s 141 -2.284057 6 Cl s
176 -2.283683 7 Cl s 64 -1.736541 3 O s
95 -1.739477 4 O s 94 1.608350 4 O pz
187 1.544347 7 Cl py 68 -1.490319 3 O s
Vector 181 Occ=0.000000D+00 E= 3.246368D+00
MO Center= 4.2D-01, 2.4D-01, -4.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.788360 5 C s 91 4.583871 4 O s
121 -3.045650 5 C pz 95 2.928733 4 O s
94 -2.172460 4 O pz 118 -2.018772 5 C s
227 1.961606 8 Cl s 117 -1.946027 5 C pz
120 1.875703 5 C py 211 -1.805111 8 Cl s
Vector 182 Occ=0.000000D+00 E= 3.257588D+00
MO Center= 2.2D-01, 2.5D-01, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.912262 6 Cl s 176 -2.910286 7 Cl s
120 2.583848 5 C py 187 1.951692 7 Cl py
121 1.742733 5 C pz 116 1.477880 5 C py
153 1.478839 6 Cl pz 151 1.359329 6 Cl px
117 0.997190 5 C pz 131 -0.918415 5 C d -2
Vector 183 Occ=0.000000D+00 E= 3.337402D+00
MO Center= 3.9D-01, 1.9D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.396803 5 C px 211 -3.050446 8 Cl s
122 -2.212553 5 C s 141 2.159497 6 Cl s
176 2.160220 7 Cl s 221 2.086724 8 Cl px
115 1.600051 5 C px 187 -1.473553 7 Cl py
91 -1.231595 4 O s 153 1.169869 6 Cl pz
Vector 184 Occ=0.000000D+00 E= 3.406257D+00
MO Center= 2.8D-01, 1.8D-01, -3.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.872273 5 C d 0 128 0.821338 5 C d 0
131 0.776651 5 C d -2 126 -0.604003 5 C d -2
132 -0.508547 5 C d -1 127 0.460710 5 C d -1
153 -0.448514 6 Cl pz 93 0.445058 4 O py
187 -0.387064 7 Cl py 141 -0.344924 6 Cl s
Vector 185 Occ=0.000000D+00 E= 3.448811D+00
MO Center= 2.7D-01, 2.0D-01, -3.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.159757 5 C px 129 0.878189 5 C d 1
141 0.787523 6 Cl s 176 0.787754 7 Cl s
211 -0.773032 8 Cl s 131 -0.727921 5 C d -2
10 0.706793 1 O s 122 -0.699703 5 C s
134 -0.682137 5 C d 1 126 0.652950 5 C d -2
Vector 186 Occ=0.000000D+00 E= 3.469351D+00
MO Center= 1.9D-01, 2.0D-01, -3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.671719 5 C d -2 129 -0.574439 5 C d 1
130 0.538614 5 C d 2 116 -0.482235 5 C py
131 -0.463121 5 C d -2 128 0.400227 5 C d 0
134 0.398741 5 C d 1 184 0.383837 7 Cl py
135 -0.377664 5 C d 2 117 -0.323951 5 C pz
Vector 187 Occ=0.000000D+00 E= 3.531475D+00
MO Center= 3.3D-01, 1.5D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.484815 5 C s 41 -1.038310 2 N s
135 -1.023295 5 C d 2 130 0.976063 5 C d 2
119 -0.946425 5 C px 38 0.771815 2 N px
211 0.706345 8 Cl s 227 -0.708508 8 Cl s
132 0.695958 5 C d -1 64 0.669988 3 O s
Vector 188 Occ=0.000000D+00 E= 3.623879D+00
MO Center= 3.3D-01, -5.6D-02, -1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.631574 4 O s 94 -1.554136 4 O pz
117 -1.459927 5 C pz 41 -1.444199 2 N s
37 -1.152684 2 N s 93 1.075243 4 O py
116 0.986340 5 C py 127 0.885077 5 C d -1
123 -0.858150 5 C px 122 0.839980 5 C s
Vector 189 Occ=0.000000D+00 E= 3.692265D+00
MO Center= -7.2D-01, -8.3D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.362266 2 N py 31 -1.021953 2 N py
124 -1.024387 5 C py 36 0.914125 2 N pz
157 -0.870746 6 Cl s 192 0.874692 7 Cl s
32 -0.685767 2 N pz 125 -0.688163 5 C pz
39 -0.671074 2 N py 40 -0.450055 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.178588D+00
MO Center= -4.6D-01, -7.6D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.737679 5 C s 91 -2.393104 4 O s
34 1.856955 2 N px 92 1.771138 4 O px
64 1.542780 3 O s 96 -1.222164 4 O px
227 -1.092838 8 Cl s 30 -1.044286 2 N px
157 -1.028915 6 Cl s 192 -1.029290 7 Cl s
Vector 191 Occ=0.000000D+00 E= 4.345180D+00
MO Center= -9.0D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.089268 5 C s 157 -2.283808 6 Cl s
192 -2.284657 7 Cl s 123 -1.784184 5 C px
36 -1.593045 2 N pz 10 1.518072 1 O s
64 -1.429330 3 O s 68 -1.425753 3 O s
14 1.398824 1 O s 41 -1.300885 2 N s
Vector 192 Occ=0.000000D+00 E= 4.631400D+00
MO Center= -8.0D-01, -8.9D-01, 1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.662400 2 N s 10 -1.384949 1 O s
95 1.316024 4 O s 227 -1.299724 8 Cl s
41 -1.271182 2 N s 64 -1.228130 3 O s
51 -0.976849 2 N d -1 123 0.972745 5 C px
42 -0.906825 2 N px 46 0.762402 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.634992D+00
MO Center= -7.6D-01, -8.8D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.837330 2 N d 0 52 -0.698711 2 N d 0
49 0.543872 2 N d 2 54 -0.489702 2 N d 2
120 -0.412531 5 C py 8 0.405539 1 O py
46 0.376783 2 N d -1 141 -0.340712 6 Cl s
176 0.340582 7 Cl s 51 -0.302926 2 N d -1
Vector 194 Occ=0.000000D+00 E= 4.666518D+00
MO Center= -8.2D-01, -8.8D-01, 1.6D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.888419 2 N d -2 50 -0.693486 2 N d -2
48 -0.553735 2 N d 1 53 0.450830 2 N d 1
157 -0.443159 6 Cl s 192 0.441344 7 Cl s
120 -0.350014 5 C py 62 -0.330303 3 O py
124 -0.282573 5 C py 93 0.267920 4 O py
Vector 195 Occ=0.000000D+00 E= 4.838506D+00
MO Center= -8.7D-01, -9.5D-01, 1.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.851748 5 C s 14 1.352131 1 O s
227 -1.345258 8 Cl s 68 -1.230809 3 O s
10 -1.205227 1 O s 95 -1.115686 4 O s
157 -1.096858 6 Cl s 192 -1.097974 7 Cl s
64 0.943722 3 O s 52 0.822448 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.944057D+00
MO Center= -8.5D-01, -8.7D-01, 1.6D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.530735 2 N s 91 -1.490890 4 O s
68 1.232310 3 O s 53 1.120433 2 N d 1
92 1.034375 4 O px 42 0.967182 2 N px
95 -0.897606 4 O s 227 0.892417 8 Cl s
38 0.867661 2 N px 48 -0.804416 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950372D+00
MO Center= -5.4D-01, -7.3D-01, 1.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.262667 5 C py 157 1.153186 6 Cl s
192 -1.150183 7 Cl s 89 -0.884019 4 O py
125 0.847558 5 C pz 62 0.746153 3 O py
85 0.694885 4 O py 93 0.686392 4 O py
58 -0.606726 3 O py 90 -0.593769 4 O pz
Vector 198 Occ=0.000000D+00 E= 4.976774D+00
MO Center= -8.2D-01, -1.2D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.037572 1 O py 4 -0.846837 1 O py
157 -0.765468 6 Cl s 192 0.767147 7 Cl s
9 0.696393 1 O pz 12 -0.690727 1 O py
62 -0.596197 3 O py 5 -0.568335 1 O pz
124 -0.557583 5 C py 58 0.491823 3 O py
Vector 199 Occ=0.000000D+00 E= 5.017792D+00
MO Center= -4.8D-01, -6.1D-01, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.108420 5 C py 89 1.009678 4 O py
157 -0.972467 6 Cl s 192 0.974762 7 Cl s
93 -0.855572 4 O py 62 0.805381 3 O py
85 -0.776600 4 O py 125 -0.745024 5 C pz
90 0.677790 4 O pz 97 0.679792 4 O py
Vector 200 Occ=0.000000D+00 E= 5.146732D+00
MO Center= -2.7D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.155965 5 C s 7 1.174465 1 O px
157 -1.113512 6 Cl s 192 -1.114163 7 Cl s
64 1.095901 3 O s 41 -0.909475 2 N s
91 0.839527 4 O s 3 -0.818547 1 O px
38 0.777238 2 N px 95 -0.777737 4 O s
Vector 201 Occ=0.000000D+00 E= 5.192030D+00
MO Center= -1.4D+00, -5.9D-01, 1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.436024 5 C s 42 -1.789005 2 N px
157 -1.693370 6 Cl s 192 -1.692957 7 Cl s
41 -1.306301 2 N s 227 -1.284047 8 Cl s
10 1.265312 1 O s 68 -1.166209 3 O s
63 -1.136616 3 O pz 40 -1.068775 2 N pz
Vector 202 Occ=0.000000D+00 E= 5.288738D+00
MO Center= -5.5D-02, -8.1D-01, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.021684 5 C s 64 -1.876558 3 O s
157 -1.551020 6 Cl s 192 -1.551530 7 Cl s
41 -1.533247 2 N s 91 1.409913 4 O s
38 -1.396700 2 N px 88 -1.219996 4 O px
53 -1.056137 2 N d 1 37 0.908354 2 N s
Vector 203 Occ=0.000000D+00 E= 5.564839D+00
MO Center= 2.9D-02, -6.2D-01, 9.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.320767 4 O pz 95 1.140323 4 O s
41 -0.962263 2 N s 86 -0.889926 4 O pz
88 -0.742733 4 O px 89 -0.734511 4 O py
53 -0.728487 2 N d 1 10 -0.707985 1 O s
118 -0.690021 5 C s 40 0.684019 2 N pz
Vector 204 Occ=0.000000D+00 E= 5.942067D+00
MO Center= -9.0D-01, -8.7D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.908890 2 N s 122 2.319542 5 C s
10 -2.275981 1 O s 64 -2.038626 3 O s
61 -1.236485 3 O px 41 -1.126757 2 N s
9 1.035732 1 O pz 34 -0.970273 2 N px
95 -0.953123 4 O s 227 -0.930734 8 Cl s
Vector 205 Occ=0.000000D+00 E= 6.270263D+00
MO Center= -1.0D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.496213 1 O s 64 -3.205622 3 O s
36 -1.737497 2 N pz 34 -1.587597 2 N px
35 1.490527 2 N py 38 -1.461336 2 N px
122 -1.441242 5 C s 40 -1.379097 2 N pz
9 -1.244685 1 O pz 14 -1.237400 1 O s
Vector 206 Occ=0.000000D+00 E= 6.658484D+00
MO Center= -9.1D-01, -1.2D+00, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.741552 1 O d -2 74 0.494642 3 O d 0
21 -0.487937 1 O d 1 23 -0.361619 1 O d -2
76 0.266113 3 O d 2 22 0.240163 1 O d 2
73 0.240355 3 O d -1 26 0.236918 1 O d 1
79 -0.234361 3 O d 0 19 -0.161572 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.673387D+00
MO Center= -1.1D+00, -7.1D-01, 1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.572428 3 O d 0 72 -0.506806 3 O d -2
157 0.444747 6 Cl s 192 -0.441252 7 Cl s
18 -0.386828 1 O d -2 99 -0.366046 4 O d -2
73 0.333614 3 O d -1 124 0.302353 5 C py
79 -0.287281 3 O d 0 20 0.281410 1 O d 0
Vector 208 Occ=0.000000D+00 E= 6.733981D+00
MO Center= -5.2D-01, -1.5D+00, 2.4D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.788221 5 C s 41 -1.623433 2 N s
157 -1.279776 6 Cl s 192 -1.279315 7 Cl s
64 -1.251241 3 O s 123 -1.235351 5 C px
10 1.093079 1 O s 22 0.887238 1 O d 2
38 -0.778923 2 N px 40 -0.759356 2 N pz
Vector 209 Occ=0.000000D+00 E= 6.763976D+00
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.825411 5 C s 157 -1.802605 6 Cl s
192 -1.803463 7 Cl s 123 -1.689615 5 C px
41 -1.506035 2 N s 10 -1.048646 1 O s
73 -0.864462 3 O d -1 37 0.782017 2 N s
38 0.758435 2 N px 91 -0.758173 4 O s
Vector 210 Occ=0.000000D+00 E= 6.820078D+00
MO Center= -4.7D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.510413 4 O d -2 120 -0.503496 5 C py
102 -0.417851 4 O d 1 20 0.415708 1 O d 0
141 -0.394001 6 Cl s 176 0.394317 7 Cl s
103 0.364227 4 O d 2 121 -0.338536 5 C pz
76 0.329436 3 O d 2 74 0.321310 3 O d 0
Vector 211 Occ=0.000000D+00 E= 6.867045D+00
MO Center= -2.5D-01, -6.4D-01, 1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.646768 4 O d -2 101 -0.485014 4 O d 0
72 -0.468809 3 O d -2 104 -0.420975 4 O d -2
102 -0.327826 4 O d 1 106 0.324865 4 O d 0
77 0.315048 3 O d -2 100 -0.314078 4 O d -1
75 0.292541 3 O d 1 52 0.249545 2 N d 0
Vector 212 Occ=0.000000D+00 E= 6.895002D+00
MO Center= -3.9D-01, -7.1D-01, 1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.202155 5 C s 95 -1.756469 4 O s
157 -1.326636 6 Cl s 192 -1.325104 7 Cl s
37 1.161967 2 N s 123 -1.029019 5 C px
118 0.811068 5 C s 91 -0.767925 4 O s
41 -0.639349 2 N s 10 -0.616794 1 O s
Vector 213 Occ=0.000000D+00 E= 6.899295D+00
MO Center= -8.3D-01, -1.2D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.696899 1 O d 0 22 0.509061 1 O d 2
25 -0.498283 1 O d 0 192 0.436963 7 Cl s
157 -0.432363 6 Cl s 39 -0.395035 2 N py
124 -0.373879 5 C py 27 -0.362294 1 O d 2
74 -0.328751 3 O d 0 76 -0.316709 3 O d 2
Vector 214 Occ=0.000000D+00 E= 6.971536D+00
MO Center= -2.3D-01, -5.9D-01, 9.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.733863 4 O d 0 120 -0.591580 5 C py
106 -0.527833 4 O d 0 103 0.480830 4 O d 2
72 -0.426147 3 O d -2 121 -0.397247 5 C pz
141 -0.359972 6 Cl s 176 0.360111 7 Cl s
77 0.350716 3 O d -2 108 -0.341967 4 O d 2
Vector 215 Occ=0.000000D+00 E= 7.009203D+00
MO Center= -3.6D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.763650 5 C s 95 -1.397646 4 O s
157 -1.126033 6 Cl s 192 -1.126210 7 Cl s
64 -0.902563 3 O s 37 0.769285 2 N s
123 -0.722128 5 C px 91 -0.655845 4 O s
118 0.655897 5 C s 38 -0.613450 2 N px
Vector 216 Occ=0.000000D+00 E= 7.084212D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.335268 5 C s 37 2.512281 2 N s
95 -2.252424 4 O s 118 1.663779 5 C s
157 -1.606383 6 Cl s 192 -1.606449 7 Cl s
91 -1.577347 4 O s 123 -0.913238 5 C px
10 -0.787450 1 O s 121 0.775965 5 C pz
Vector 217 Occ=0.000000D+00 E= 7.207041D+00
MO Center= -5.9D-01, -1.4D+00, 2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.346843 1 O s 37 -2.667457 2 N s
122 2.175189 5 C s 10 2.151443 1 O s
40 -1.577035 2 N pz 68 -1.442672 3 O s
13 -1.387917 1 O pz 44 -1.288671 2 N pz
12 1.038363 1 O py 39 1.027669 2 N py
Vector 218 Occ=0.000000D+00 E= 7.210088D+00
MO Center= -1.5D+00, -5.4D-01, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.283380 3 O s 37 3.033744 2 N s
64 -2.391020 3 O s 122 2.084373 5 C s
38 -2.009040 2 N px 65 -1.613800 3 O px
14 1.282067 1 O s 42 -1.017523 2 N px
157 -0.897349 6 Cl s 192 -0.897440 7 Cl s
Vector 219 Occ=0.000000D+00 E= 7.290859D+00
MO Center= 2.7D-01, -6.2D-01, 8.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.588111 2 N s 91 -1.385662 4 O s
118 1.356417 5 C s 122 1.303875 5 C s
95 -1.025995 4 O s 123 -0.974627 5 C px
119 0.807728 5 C px 157 -0.737526 6 Cl s
192 -0.737494 7 Cl s 105 0.699981 4 O d -1
Vector 220 Occ=0.000000D+00 E= 7.419856D+00
MO Center= 2.8D-01, -6.4D-01, 8.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.587824 2 N s 94 -1.583268 4 O pz
118 -1.579659 5 C s 41 -1.420789 2 N s
95 1.027240 4 O s 93 0.898873 4 O py
92 0.801437 4 O px 38 0.794520 2 N px
107 -0.766394 4 O d 1 108 -0.756120 4 O d 2
Vector 221 Occ=0.000000D+00 E= 9.744776D+00
MO Center= -4.8D-01, 6.4D-01, -8.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.266202 6 Cl s 174 -2.265066 7 Cl s
138 -1.894490 6 Cl s 173 1.893539 7 Cl s
140 -1.484413 6 Cl s 175 1.483672 7 Cl s
157 -1.459033 6 Cl s 192 1.458639 7 Cl s
141 1.313924 6 Cl s 176 -1.313306 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.761406D+00
MO Center= 2.1D+00, 2.1D-01, -9.4D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.211306 8 Cl s 227 -3.069006 8 Cl s
123 2.950314 5 C px 208 -2.679853 8 Cl s
122 -2.632168 5 C s 157 2.303353 6 Cl s
192 2.303857 7 Cl s 210 -2.135407 8 Cl s
211 1.946325 8 Cl s 41 1.519873 2 N s
Vector 223 Occ=0.000000D+00 E= 9.777732D+00
MO Center= -4.8D-01, 6.4D-01, -8.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.609939 5 C s 41 -3.056673 2 N s
123 -2.775593 5 C px 157 -2.495369 6 Cl s
192 -2.495012 7 Cl s 139 -2.279781 6 Cl s
174 -2.280923 7 Cl s 138 1.897520 6 Cl s
173 1.898472 7 Cl s 141 -1.616324 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.348051D+01
MO Center= 3.3D-01, 1.8D-01, -3.7D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.210293 5 C s 109 2.028157 5 C s
122 1.266914 5 C s 114 0.721365 5 C s
118 -0.699557 5 C s 157 -0.513170 6 Cl s
192 -0.513163 7 Cl s 91 -0.445921 4 O s
41 -0.400302 2 N s 95 0.349182 4 O s
Vector 225 Occ=0.000000D+00 E= 2.583432D+01
MO Center= -4.6D-01, 6.3D-01, -8.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.150210 6 Cl py 143 2.130314 6 Cl py
182 1.689103 7 Cl pz 179 1.673487 7 Cl pz
180 1.676131 7 Cl px 177 1.660595 7 Cl px
149 -1.517703 6 Cl py 185 -1.192359 7 Cl pz
183 -1.182639 7 Cl px 145 -1.132855 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.583964D+01
MO Center= 1.4D+00, 3.3D-01, -9.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.402935 8 Cl py 213 2.380855 8 Cl py
219 -1.696948 8 Cl py 217 1.612506 8 Cl pz
214 1.597689 8 Cl pz 220 -1.138748 8 Cl pz
182 0.999336 7 Cl pz 179 0.990138 7 Cl pz
145 0.906163 6 Cl px 142 0.897805 6 Cl px
Vector 227 Occ=0.000000D+00 E= 2.588699D+01
MO Center= 1.2D+00, 3.6D-01, -9.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.911958 5 C s 217 -1.918406 8 Cl pz
214 -1.901582 8 Cl pz 216 1.549598 8 Cl py
213 1.536053 8 Cl py 180 -1.441606 7 Cl px
177 -1.428944 7 Cl px 145 -1.362723 6 Cl px
220 1.359236 8 Cl pz 142 -1.350775 6 Cl px
Vector 228 Occ=0.000000D+00 E= 2.599692D+01
MO Center= -2.5D-01, 6.1D-01, -8.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.845226 5 C s 182 -2.175187 7 Cl pz
179 -2.158430 7 Cl pz 146 1.581955 6 Cl py
143 1.569877 6 Cl py 147 -1.558886 6 Cl pz
185 1.555446 7 Cl pz 144 -1.546605 6 Cl pz
157 -1.276629 6 Cl s 192 -1.276958 7 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607031D+01
MO Center= 1.3D-01, 5.4D-01, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.686294 6 Cl pz 144 1.674574 6 Cl pz
182 -1.415142 7 Cl pz 179 -1.405260 7 Cl pz
216 1.401924 8 Cl py 213 1.392182 8 Cl py
180 1.262618 7 Cl px 177 1.253775 7 Cl px
150 -1.214850 6 Cl pz 145 -1.154357 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607190D+01
MO Center= 3.6D-01, 5.0D-01, -8.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.759542 7 Cl px 177 1.747324 7 Cl px
217 -1.665528 8 Cl pz 214 -1.654122 8 Cl pz
145 1.474759 6 Cl px 142 1.464569 6 Cl px
146 -1.362319 6 Cl py 143 -1.352823 6 Cl py
183 -1.267530 7 Cl px 220 1.201868 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.712204D+01
MO Center= -3.7D-01, 6.1D-01, -7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.252853 7 Cl py 181 2.246116 7 Cl py
184 -1.770131 7 Cl py 144 1.717682 6 Cl pz
147 1.712571 6 Cl pz 142 1.637496 6 Cl px
145 1.632788 6 Cl px 187 1.366288 7 Cl py
150 -1.349195 6 Cl pz 120 1.321065 5 C py
Vector 232 Occ=0.000000D+00 E= 2.728410D+01
MO Center= 1.6D+00, 2.9D-01, -9.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.100504 8 Cl px 215 3.087923 8 Cl px
227 2.472402 8 Cl s 218 -2.443632 8 Cl px
122 -2.004515 5 C s 221 1.842649 8 Cl px
118 1.800273 5 C s 211 -1.510492 8 Cl s
123 -1.485136 5 C px 119 1.013748 5 C px
Vector 233 Occ=0.000000D+00 E= 2.753271D+01
MO Center= -1.9D-01, 5.8D-01, -8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.431893 5 C s 178 -2.355241 7 Cl py
181 -2.341124 7 Cl py 157 -2.321741 6 Cl s
192 -2.321761 7 Cl s 123 -2.012018 5 C px
144 1.903117 6 Cl pz 147 1.891855 6 Cl pz
184 1.880701 7 Cl py 119 1.758867 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545044D+01
MO Center= -7.9D-01, -8.8D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302208 2 N s 28 2.151047 2 N s
33 0.557912 2 N s 64 -0.556443 3 O s
41 -0.533758 2 N s 10 -0.495662 1 O s
122 0.404599 5 C s 37 0.372508 2 N s
38 -0.255806 2 N px 65 -0.249815 3 O px
Vector 235 Occ=0.000000D+00 E= 4.986388D+01
MO Center= -4.8D-01, -1.1D+00, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.767887 1 O s 1 1.693579 1 O s
83 -1.211774 4 O s 122 1.183893 5 C s
82 1.160189 4 O s 56 -0.955672 3 O s
55 0.915452 3 O s 41 -0.750947 2 N s
91 -0.703815 4 O s 37 0.516400 2 N s
Vector 236 Occ=0.000000D+00 E= 4.990713D+01
MO Center= -6.9D-01, -5.2D-01, 9.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.655237 3 O s 83 1.651070 4 O s
55 1.583914 3 O s 82 -1.579077 4 O s
91 0.622319 4 O s 68 0.514908 3 O s
118 -0.318358 5 C s 64 -0.307851 3 O s
42 0.292562 2 N px 87 -0.288497 4 O s
Vector 237 Occ=0.000000D+00 E= 4.995842D+01
MO Center= -7.3D-01, -9.4D-01, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.528232 1 O s 1 1.460671 1 O s
56 1.366667 3 O s 55 -1.306194 3 O s
83 1.153658 4 O s 82 -1.102015 4 O s
64 0.502406 3 O s 91 0.499302 4 O s
14 0.482562 1 O s 68 -0.436879 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157413D+02
MO Center= -4.7D-01, 6.4D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.357195 6 Cl s 172 -1.356502 7 Cl s
136 -1.091000 6 Cl s 171 1.090443 7 Cl s
138 -1.031335 6 Cl s 173 1.030809 7 Cl s
139 0.706960 6 Cl s 174 -0.706599 7 Cl s
157 -0.338879 6 Cl s 192 0.338690 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157580D+02
MO Center= 1.8D+00, 2.5D-01, -9.3D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.839960 8 Cl s 206 -1.478961 8 Cl s
208 -1.399083 8 Cl s 209 0.960431 8 Cl s
227 -0.617908 8 Cl s 123 0.486280 5 C px
210 -0.463550 8 Cl s 211 0.421295 8 Cl s
137 -0.385276 6 Cl s 172 -0.385956 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157928D+02
MO Center= -2.7D-01, 6.0D-01, -8.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.375755 5 C s 137 -1.301053 6 Cl s
172 -1.301574 7 Cl s 136 1.045631 6 Cl s
171 1.046050 7 Cl s 138 0.990586 6 Cl s
173 0.990983 7 Cl s 123 -0.789951 5 C px
41 -0.752057 2 N s 139 -0.682348 6 Cl s
center of mass
--------------
x = 0.00722183 y = 0.00705756 z = -0.01273554
moments of inertia (a.u.)
------------------
1701.354641925959 -164.427208139287 337.432376403224
-164.427208139287 1864.788391761286 258.772653004582
337.432376403224 258.772653004582 1516.403782780124
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.069691 0.215512 0.215512 -0.361333
1 0 1 0 0.182643 0.461127 0.461127 -0.739612
1 0 0 1 -0.293300 -0.751675 -0.751675 1.210051
2 2 0 0 -48.596568 -230.198863 -230.198863 411.801159
2 1 1 0 0.311298 -40.588807 -40.588807 81.488913
2 1 0 1 0.187300 83.801104 83.801104 -167.414907
2 0 2 0 -47.834623 -189.823696 -189.823696 331.812768
2 0 1 1 1.954157 66.305756 66.305756 -130.657356
2 0 0 2 -49.427766 -277.963583 -277.963583 506.499400
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.983430 -2.953558 4.700299 0.000315 0.001613 -0.002518
2 N -1.486336 -1.664184 2.932299 0.008950 -0.000063 -0.002582
3 O -3.420027 -0.772564 2.192520 0.002013 0.001119 -0.002311
4 O 0.805680 -1.146358 1.461882 -0.011052 -0.002017 0.006372
5 C 0.619492 0.354359 -0.716785 -0.004132 0.004580 -0.005562
6 Cl -1.360383 -1.065401 -3.037881 -0.000598 -0.000028 0.004424
7 Cl -0.431471 3.468239 0.005974 -0.001365 -0.003805 0.001887
8 Cl 3.857047 0.406771 -1.782972 0.005870 -0.001398 0.000289
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 23.34 |
----------------------------------------
| WALL | 0.02 | 23.34 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1699.14053544 -1.7D-03 0.01375 0.00375 0.04606 0.10191 376.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18814 -0.00284
2 Stretch 2 3 1.19287 -0.00052
3 Stretch 2 4 1.46684 -0.01375
4 Stretch 4 5 1.40341 -0.00121
5 Stretch 5 6 1.78067 -0.00269
6 Stretch 5 7 1.78068 -0.00269
7 Stretch 5 8 1.80396 0.00546
8 Bend 1 2 3 132.66409 0.00167
9 Bend 1 2 4 109.86351 0.00050
10 Bend 2 4 5 118.91023 -0.00295
11 Bend 3 2 4 117.47240 -0.00217
12 Bend 4 5 6 111.66682 -0.00312
13 Bend 4 5 7 111.66135 -0.00312
14 Bend 4 5 8 101.47587 -0.00151
15 Bend 6 5 7 110.78301 0.00112
16 Bend 6 5 8 110.45915 0.00330
17 Bend 7 5 8 110.46070 0.00330
18 Torsion 1 2 4 5 -179.98885 -0.00001
19 Torsion 2 4 5 6 -62.31994 0.00163
20 Torsion 2 4 5 7 62.33288 -0.00162
21 Torsion 2 4 5 8 -179.99383 0.00000
22 Torsion 3 2 4 5 0.02218 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 378.2
Time prior to 1st pass: 378.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1395670391 -2.36D+03 1.83D-03 1.11D-02 386.6
d= 0,ls=0.0,diis 2 -1699.1413334423 -1.77D-03 3.87D-04 5.75D-04 395.0
d= 0,ls=0.0,diis 3 -1699.1412834720 5.00D-05 1.39D-04 1.15D-03 403.4
d= 0,ls=0.0,diis 4 -1699.1414044072 -1.21D-04 3.99D-05 8.28D-05 411.7
d= 0,ls=0.0,diis 5 -1699.1414120486 -7.64D-06 1.21D-05 1.11D-05 420.1
d= 0,ls=0.0,diis 6 -1699.1414127206 -6.72D-07 6.59D-06 4.76D-06 428.5
Total DFT energy = -1699.141412720605
One electron energy = -3648.427984705021
Coulomb energy = 1415.356304871667
Exchange-Corr. energy = -122.699627907389
Nuclear repulsion energy = 656.629895020138
Numeric. integr. density = 88.000001668364
Total iterative time = 50.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015954D+02
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015923D+02
MO Center= -6.8D-01, -4.4D-01, -1.6D+00, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.640910 6 Cl s 136 0.403325 6 Cl s
172 0.130569 7 Cl s 171 0.082168 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015923D+02
MO Center= -2.3D-01, 1.8D+00, -9.9D-02, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.640910 7 Cl s 171 0.403325 7 Cl s
137 -0.130570 6 Cl s 136 -0.082167 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.925078D+01
MO Center= 4.3D-01, -6.1D-01, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551308 4 O s 83 0.469694 4 O s
Vector 5 Occ=2.000000D+00 E=-1.923916D+01
MO Center= -1.8D+00, -4.3D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551287 3 O s 56 0.469704 3 O s
Vector 6 Occ=2.000000D+00 E=-1.923623D+01
MO Center= -5.2D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551290 1 O s 2 0.469716 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465291D+01
MO Center= -8.1D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557547 2 N s 29 0.465622 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043499D+01
MO Center= 3.4D-01, 1.9D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563355 5 C s 110 0.463534 5 C s
Vector 9 Occ=2.000000D+00 E=-9.509607D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610136 8 Cl s 208 0.497732 8 Cl s
207 -0.326968 8 Cl s 206 -0.121798 8 Cl s
210 0.060550 8 Cl s 227 0.045259 8 Cl s
123 -0.042353 5 C px 122 0.036972 5 C s
157 -0.033362 6 Cl s 192 -0.033363 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.506936D+00
MO Center= -6.1D-01, -1.0D-01, -1.3D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.551549 6 Cl s 138 0.449873 6 Cl s
137 -0.295544 6 Cl s 174 -0.261042 7 Cl s
173 -0.212856 7 Cl s 172 0.139846 7 Cl s
136 -0.110093 6 Cl s 140 0.054668 6 Cl s
171 0.052095 7 Cl s 192 -0.030955 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.506935D+00
MO Center= -3.0D-01, 1.4D+00, -3.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.551481 7 Cl s 173 0.449897 7 Cl s
172 -0.295547 7 Cl s 139 0.260899 6 Cl s
138 0.212905 6 Cl s 137 -0.139851 6 Cl s
171 -0.110093 7 Cl s 122 0.066136 5 C s
175 0.055135 7 Cl s 136 -0.052095 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.275238D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.167943 8 Cl px 214 -0.395503 8 Cl pz
215 0.315843 8 Cl px 217 -0.106956 8 Cl pz
218 0.050379 8 Cl px 213 0.026316 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.272336D+00
MO Center= -5.9D-01, 1.1D-02, -1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.761009 6 Cl pz 142 0.622801 6 Cl px
178 0.551995 7 Cl py 143 0.451303 6 Cl py
147 0.205794 6 Cl pz 177 -0.177148 7 Cl px
145 0.168421 6 Cl px 181 0.149270 7 Cl py
146 0.122041 6 Cl py 179 0.120018 7 Cl pz
Vector 14 Occ=2.000000D+00 E=-7.272335D+00
MO Center= -3.3D-01, 1.3D+00, -4.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.008850 7 Cl py 144 -0.416399 6 Cl pz
142 -0.340753 6 Cl px 177 -0.323714 7 Cl px
181 0.272818 7 Cl py 143 -0.246960 6 Cl py
179 0.219380 7 Cl pz 147 -0.112606 6 Cl pz
145 -0.092145 6 Cl px 180 -0.087537 7 Cl px
Vector 15 Occ=2.000000D+00 E=-7.263841D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.951978 8 Cl pz 213 -0.708492 8 Cl py
212 0.338328 8 Cl px 217 0.257341 8 Cl pz
216 -0.191520 8 Cl py 215 0.091455 8 Cl px
220 0.040193 8 Cl pz 219 -0.029917 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.263631D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009972 8 Cl py 214 0.678129 8 Cl pz
216 0.273013 8 Cl py 212 0.206880 8 Cl px
217 0.183310 8 Cl pz 215 0.055923 8 Cl px
219 0.042638 8 Cl py 220 0.028629 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.261256D+00
MO Center= -6.0D-01, -2.8D-02, -1.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.766850 6 Cl py 144 -0.713416 6 Cl pz
179 0.537551 7 Cl pz 142 0.316044 6 Cl px
146 0.207295 6 Cl py 147 -0.192852 6 Cl pz
178 -0.153678 7 Cl py 182 0.145311 7 Cl pz
177 -0.114659 7 Cl px 145 0.085433 6 Cl px
Vector 18 Occ=2.000000D+00 E=-7.261256D+00
MO Center= -3.2D-01, 1.3D+00, -3.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.030541 7 Cl pz 143 -0.400153 6 Cl py
144 0.372115 6 Cl pz 178 -0.294507 7 Cl py
182 0.278576 7 Cl pz 177 -0.219443 7 Cl px
142 -0.164717 6 Cl px 146 -0.108170 6 Cl py
147 0.100590 6 Cl pz 181 -0.079612 7 Cl py
Vector 19 Occ=2.000000D+00 E=-7.261037D+00
MO Center= -6.4D-01, -2.2D-01, -1.4D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.879148 6 Cl px 143 -0.664835 6 Cl py
177 -0.419225 7 Cl px 144 -0.325206 6 Cl pz
145 0.237651 6 Cl px 146 -0.179717 6 Cl py
179 -0.120434 7 Cl pz 180 -0.113325 7 Cl px
178 -0.108345 7 Cl py 147 -0.087910 6 Cl pz
Vector 20 Occ=2.000000D+00 E=-7.261037D+00
MO Center= -2.8D-01, 1.5D+00, -2.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.072055 7 Cl px 142 0.343881 6 Cl px
179 0.307505 7 Cl pz 180 0.289797 7 Cl px
178 0.277141 7 Cl py 143 -0.259878 6 Cl py
144 -0.127295 6 Cl pz 145 0.092957 6 Cl px
182 0.083125 7 Cl pz 181 0.074918 7 Cl py
Vector 21 Occ=2.000000D+00 E=-1.333064D+00
MO Center= -9.2D-01, -9.2D-01, 1.7D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420895 2 N s 6 0.259612 1 O s
60 0.260378 3 O s 10 0.175890 1 O s
64 0.174055 3 O s 29 -0.146622 2 N s
41 0.121227 2 N s 37 0.117561 2 N s
87 0.114360 4 O s 91 0.110588 4 O s
Vector 22 Occ=2.000000D+00 E=-1.164638D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356772 1 O s 60 -0.355702 3 O s
64 -0.267377 3 O s 10 0.263475 1 O s
34 0.136159 2 N px 36 0.135728 2 N pz
2 -0.123174 1 O s 56 0.123040 3 O s
35 -0.118962 2 N py 30 0.098046 2 N px
Vector 23 Occ=2.000000D+00 E=-1.131563D+00
MO Center= 1.9D-01, -4.6D-01, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.470970 4 O s 91 0.409047 4 O s
114 0.216361 5 C s 83 -0.164146 4 O s
60 -0.112709 3 O s 82 -0.102568 4 O s
95 -0.100823 4 O s 122 -0.099505 5 C s
6 -0.094688 1 O s 34 0.081508 2 N px
Vector 24 Occ=2.000000D+00 E=-9.483940D-01
MO Center= 3.0D-01, 2.6D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.539181 5 C s 123 -0.287518 5 C px
157 -0.278830 6 Cl s 192 -0.278836 7 Cl s
210 -0.262377 8 Cl s 140 -0.260098 6 Cl s
175 -0.260084 7 Cl s 114 -0.257987 5 C s
141 -0.252486 6 Cl s 176 -0.252476 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.684831D-01
MO Center= 9.8D-01, 3.3D-01, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.483112 8 Cl s 211 0.433971 8 Cl s
209 -0.315323 8 Cl s 140 -0.256591 6 Cl s
175 -0.256500 7 Cl s 141 -0.232184 6 Cl s
176 -0.232102 7 Cl s 208 -0.170201 8 Cl s
139 0.167912 6 Cl s 174 0.167852 7 Cl s
Vector 26 Occ=2.000000D+00 E=-8.663080D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.430634 6 Cl s 175 -0.430699 7 Cl s
141 0.389808 6 Cl s 176 -0.389868 7 Cl s
139 -0.281536 6 Cl s 174 0.281578 7 Cl s
138 -0.152050 6 Cl s 173 0.152073 7 Cl s
157 -0.107845 6 Cl s 192 0.107822 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.590837D-01
MO Center= -2.1D-02, -5.4D-01, 8.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247205 2 N s 33 0.243616 2 N s
210 0.212235 8 Cl s 122 -0.210630 5 C s
211 0.201541 8 Cl s 6 -0.191400 1 O s
10 -0.189624 1 O s 64 -0.182733 3 O s
90 0.170989 4 O pz 114 -0.168146 5 C s
Vector 28 Occ=2.000000D+00 E=-6.501624D-01
MO Center= -9.0D-01, -6.3D-01, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312906 3 O s 60 0.282879 3 O s
33 -0.269027 2 N s 10 0.253321 1 O s
6 0.218409 1 O s 37 -0.201966 2 N s
114 -0.191327 5 C s 61 -0.133805 3 O px
118 -0.129758 5 C s 34 0.113632 2 N px
Vector 29 Occ=2.000000D+00 E=-6.209360D-01
MO Center= -8.5D-01, -8.8D-01, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.276467 2 N py 36 0.185515 2 N pz
31 0.182651 2 N py 39 0.161674 2 N py
62 0.148920 3 O py 8 0.147499 1 O py
32 0.122563 2 N pz 40 0.108484 2 N pz
66 0.108586 3 O py 12 0.104516 1 O py
Vector 30 Occ=2.000000D+00 E=-6.086121D-01
MO Center= -2.2D-01, -7.1D-02, 1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.476881 5 C s 114 -0.259011 5 C s
118 -0.236356 5 C s 141 0.212948 6 Cl s
176 0.212923 7 Cl s 140 0.196119 6 Cl s
175 0.196095 7 Cl s 87 0.160050 4 O s
91 0.155648 4 O s 157 -0.152867 6 Cl s
Vector 31 Occ=2.000000D+00 E=-5.903474D-01
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.295820 1 O s 64 -0.275534 3 O s
6 0.224536 1 O s 60 -0.208782 3 O s
61 0.203585 3 O px 9 0.184414 1 O pz
122 -0.174710 5 C s 36 -0.148515 2 N pz
57 0.143402 3 O px 34 -0.141740 2 N px
Vector 32 Occ=2.000000D+00 E=-5.307692D-01
MO Center= 8.0D-01, -1.0D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253272 8 Cl px 211 0.223875 8 Cl s
122 -0.187518 5 C s 115 -0.181512 5 C px
210 0.168686 8 Cl s 212 -0.169049 8 Cl px
117 0.147046 5 C pz 88 -0.139137 4 O px
91 -0.132043 4 O s 119 -0.128104 5 C px
Vector 33 Occ=2.000000D+00 E=-5.261778D-01
MO Center= -8.3D-02, 2.6D-01, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.208042 5 C py 187 -0.206822 7 Cl py
141 0.176636 6 Cl s 176 -0.176646 7 Cl s
151 -0.168920 6 Cl px 153 -0.163708 6 Cl pz
117 0.139710 5 C pz 140 0.138237 6 Cl s
175 -0.138243 7 Cl s 178 0.137468 7 Cl py
Vector 34 Occ=2.000000D+00 E=-4.856241D-01
MO Center= 9.8D-02, -1.0D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.282178 5 C s 91 -0.217787 4 O s
123 -0.193562 5 C px 87 -0.185440 4 O s
115 0.177164 5 C px 221 -0.166944 8 Cl px
152 -0.150600 6 Cl py 157 -0.149892 6 Cl s
192 -0.149890 7 Cl s 187 0.139610 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.090737D-01
MO Center= -6.4D-03, -3.8D-01, 5.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.234817 4 O px 92 0.208070 4 O px
7 0.167118 1 O px 84 0.161384 4 O px
223 0.160397 8 Cl pz 11 0.147200 1 O px
61 0.143139 3 O px 186 -0.130744 7 Cl px
222 -0.128883 8 Cl py 122 0.116583 5 C s
Vector 36 Occ=2.000000D+00 E=-4.000567D-01
MO Center= 2.0D-01, -2.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.244339 4 O py 93 0.223206 4 O py
151 0.178651 6 Cl px 85 0.168439 4 O py
90 0.164029 4 O pz 222 -0.153377 8 Cl py
94 0.149841 4 O pz 186 -0.149951 7 Cl px
188 0.146217 7 Cl pz 8 -0.132925 1 O py
Vector 37 Occ=2.000000D+00 E=-3.939626D-01
MO Center= -1.0D+00, -7.4D-01, 1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.265022 3 O py 66 0.230783 3 O py
8 -0.207672 1 O py 58 0.181613 3 O py
12 -0.178349 1 O py 63 0.177799 3 O pz
67 0.154828 3 O pz 4 -0.142347 1 O py
9 -0.139340 1 O pz 89 -0.129467 4 O py
Vector 38 Occ=2.000000D+00 E=-3.819126D-01
MO Center= -6.3D-01, -2.0D-01, 5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.242390 1 O px 11 0.207916 1 O px
152 -0.199080 6 Cl py 186 0.187404 7 Cl px
188 0.184487 7 Cl pz 63 0.169688 3 O pz
3 0.167354 1 O px 151 0.157639 6 Cl px
67 0.148301 3 O pz 122 0.135589 5 C s
Vector 39 Occ=2.000000D+00 E=-3.727401D-01
MO Center= -2.9D-01, -1.6D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.254910 7 Cl pz 7 0.241902 1 O px
11 0.214275 1 O px 152 0.199715 6 Cl py
153 -0.194803 6 Cl pz 3 0.165923 1 O px
179 0.158644 7 Cl pz 191 -0.158061 7 Cl pz
143 -0.124453 6 Cl py 155 0.124905 6 Cl py
Vector 40 Occ=2.000000D+00 E=-3.704818D-01
MO Center= 6.3D-01, 1.7D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.292763 8 Cl py 153 0.236469 6 Cl pz
187 0.232161 7 Cl py 223 0.196543 8 Cl pz
225 0.183463 8 Cl py 213 -0.182194 8 Cl py
144 -0.150587 6 Cl pz 178 -0.148721 7 Cl py
219 0.137893 8 Cl py 156 0.133983 6 Cl pz
Vector 41 Occ=2.000000D+00 E=-3.586566D-01
MO Center= 5.8D-02, 6.9D-03, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.283133 8 Cl pz 63 0.192363 3 O pz
186 -0.192422 7 Cl px 222 -0.177425 8 Cl py
151 -0.175527 6 Cl px 214 -0.175418 8 Cl pz
67 0.172903 3 O pz 226 0.172135 8 Cl pz
88 -0.152064 4 O px 61 -0.142168 3 O px
Vector 42 Occ=2.000000D+00 E=-3.421549D-01
MO Center= 6.7D-01, 3.4D-01, -7.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.267719 8 Cl pz 151 0.236012 6 Cl px
186 0.233420 7 Cl px 222 -0.223858 8 Cl py
221 0.215207 8 Cl px 226 0.179741 8 Cl pz
122 0.164361 5 C s 188 -0.164118 7 Cl pz
214 -0.164458 8 Cl pz 153 -0.155523 6 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.401989D-01
MO Center= -1.6D-01, 4.6D-01, -6.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.380729 7 Cl pz 152 0.336767 6 Cl py
191 0.249205 7 Cl pz 179 -0.233028 7 Cl pz
155 0.219980 6 Cl py 143 -0.205786 6 Cl py
185 0.176918 7 Cl pz 153 -0.172444 6 Cl pz
149 0.156133 6 Cl py 222 0.149705 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.286902D-01
MO Center= 3.2D-01, 5.0D-01, -8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.335137 7 Cl px 222 -0.282585 8 Cl py
151 -0.274757 6 Cl px 189 0.228692 7 Cl px
177 -0.203977 7 Cl px 152 0.199226 6 Cl py
225 -0.191991 8 Cl py 223 -0.189738 8 Cl pz
154 -0.187395 6 Cl px 213 0.171700 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.145039D-01
MO Center= -9.4D-01, -9.0D-01, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.365128 2 N py 35 0.316949 2 N py
157 -0.269218 6 Cl s 192 0.269011 7 Cl s
40 0.245086 2 N pz 66 -0.243068 3 O py
12 -0.240869 1 O py 124 -0.222019 5 C py
36 0.212765 2 N pz 31 0.210641 2 N py
Vector 46 Occ=0.000000D+00 E=-7.499231D-02
MO Center= 7.2D-01, -1.2D-01, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.736786 5 C s 227 -1.702385 8 Cl s
123 0.897801 5 C px 41 0.832704 2 N s
228 0.538957 8 Cl px 118 0.526589 5 C s
125 -0.478023 5 C pz 37 0.469303 2 N s
224 0.400789 8 Cl px 114 0.325300 5 C s
Vector 47 Occ=0.000000D+00 E=-6.785957D-02
MO Center= -2.8D-01, 2.8D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.301483 5 C s 157 -1.955322 6 Cl s
192 -1.955512 7 Cl s 41 -1.042558 2 N s
123 -0.940680 5 C px 118 0.714827 5 C s
194 0.589412 7 Cl py 124 0.460522 5 C py
160 -0.434899 6 Cl pz 125 -0.398751 5 C pz
Vector 48 Occ=0.000000D+00 E=-1.553424D-02
MO Center= -2.1D-01, 5.1D-01, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.321911 6 Cl s 192 -1.320773 7 Cl s
124 0.849065 5 C py 194 0.606146 7 Cl py
125 0.569858 5 C pz 160 0.485062 6 Cl pz
120 0.468125 5 C py 158 0.433922 6 Cl px
190 0.320949 7 Cl py 121 0.314216 5 C pz
Vector 49 Occ=0.000000D+00 E=-1.182338D-02
MO Center= 2.1D-01, 1.3D-02, -8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.738818 5 C s 157 -1.414393 6 Cl s
192 -1.414879 7 Cl s 123 -1.351923 5 C px
227 1.272849 8 Cl s 194 0.718569 7 Cl py
95 -0.663027 4 O s 160 -0.654495 6 Cl pz
14 -0.610927 1 O s 41 0.599756 2 N s
Vector 50 Occ=0.000000D+00 E= 1.116016D-02
MO Center= 7.7D-01, 2.4D-01, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.530745 8 Cl s 122 -3.812173 5 C s
123 -3.556166 5 C px 41 -2.373917 2 N s
228 -1.547811 8 Cl px 68 0.959330 3 O s
157 -0.961569 6 Cl s 192 -0.961655 7 Cl s
125 0.935724 5 C pz 14 0.817133 1 O s
Vector 51 Occ=0.000000D+00 E= 3.693900D-02
MO Center= 3.9D-01, 6.4D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.922674 2 N s 122 2.103061 5 C s
14 -2.068036 1 O s 157 -1.372721 6 Cl s
192 -1.372194 7 Cl s 125 -1.088054 5 C pz
68 -0.956462 3 O s 124 0.865484 5 C py
44 0.842176 2 N pz 228 -0.785858 8 Cl px
Vector 52 Occ=0.000000D+00 E= 3.801794D-02
MO Center= 4.4D-03, 3.3D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.905026 6 Cl s 192 -1.905430 7 Cl s
124 1.375007 5 C py 194 1.237695 7 Cl py
125 0.923077 5 C pz 160 0.902346 6 Cl pz
159 0.730286 6 Cl py 158 0.647158 6 Cl px
195 0.418897 7 Cl pz 190 -0.354396 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.308123D-02
MO Center= 9.1D-03, 3.1D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.968467 5 C s 123 -2.877474 5 C px
157 -2.734637 6 Cl s 192 -2.734750 7 Cl s
14 2.466443 1 O s 227 2.309675 8 Cl s
41 -1.876615 2 N s 44 -1.501361 2 N pz
194 1.355077 7 Cl py 68 -1.249951 3 O s
Vector 54 Occ=0.000000D+00 E= 6.764590D-02
MO Center= -1.6D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.609150 5 C s 125 -3.051716 5 C pz
157 -2.566995 6 Cl s 192 -2.567650 7 Cl s
124 2.171107 5 C py 14 1.654075 1 O s
227 -1.494324 8 Cl s 44 -1.459589 2 N pz
159 -1.323137 6 Cl py 195 1.250508 7 Cl pz
Vector 55 Occ=0.000000D+00 E= 7.391716D-02
MO Center= 3.7D-01, 3.0D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.111560 5 C py 157 2.763934 6 Cl s
192 -2.762868 7 Cl s 125 2.089608 5 C pz
229 -0.943175 8 Cl py 158 0.805546 6 Cl px
193 -0.785418 7 Cl px 123 0.637827 5 C px
230 -0.633267 8 Cl pz 195 0.519228 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.536444D-02
MO Center= 6.3D-01, -5.9D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.617958 5 C s 157 -3.151932 6 Cl s
192 -3.152078 7 Cl s 123 -2.700325 5 C px
68 -1.950067 3 O s 42 -1.745128 2 N px
41 1.465753 2 N s 95 1.074926 4 O s
230 -0.920944 8 Cl pz 14 -0.911611 1 O s
Vector 57 Occ=0.000000D+00 E= 8.423954D-02
MO Center= -5.2D-02, 1.4D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.309048 5 C px 227 -2.866081 8 Cl s
68 -2.792733 3 O s 42 -2.304031 2 N px
95 1.445927 4 O s 41 1.376318 2 N s
125 -1.328228 5 C pz 228 1.296833 8 Cl px
14 1.215305 1 O s 122 1.006750 5 C s
Vector 58 Occ=0.000000D+00 E= 9.059400D-02
MO Center= 4.7D-01, 3.8D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.951972 6 Cl s 192 -1.951864 7 Cl s
124 1.300974 5 C py 125 0.874034 5 C pz
229 0.604490 8 Cl py 154 0.548720 6 Cl px
190 0.519286 7 Cl py 120 0.472747 5 C py
225 -0.443048 8 Cl py 158 -0.436871 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.342179D-02
MO Center= 8.9D-02, 6.2D-01, -9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.052853 5 C s 227 -7.087046 8 Cl s
41 6.553158 2 N s 125 -3.894746 5 C pz
123 3.757055 5 C px 157 -2.157631 6 Cl s
192 -2.157288 7 Cl s 124 1.845053 5 C py
95 -1.835158 4 O s 14 -1.783452 1 O s
Vector 60 Occ=0.000000D+00 E= 1.095999D-01
MO Center= 3.3D-01, 6.3D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.663279 5 C s 157 -11.694437 6 Cl s
192 -11.694842 7 Cl s 123 -8.746490 5 C px
41 -4.328462 2 N s 194 3.806039 7 Cl py
160 -3.277173 6 Cl pz 124 2.504252 5 C py
44 2.133912 2 N pz 159 -1.825577 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.183762D-01
MO Center= 7.0D-01, 4.6D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.896282 8 Cl py 124 1.822837 5 C py
157 1.550751 6 Cl s 192 -1.546870 7 Cl s
193 1.441100 7 Cl px 230 -1.273049 8 Cl pz
125 1.225228 5 C pz 158 -1.167205 6 Cl px
160 0.982628 6 Cl pz 194 0.758233 7 Cl py
Vector 62 Occ=0.000000D+00 E= 1.188104D-01
MO Center= 2.9D-01, 1.7D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.121833 5 C s 227 -11.800951 8 Cl s
157 -10.299939 6 Cl s 192 -10.294671 7 Cl s
125 -5.326650 5 C pz 228 3.797689 8 Cl px
95 -3.564391 4 O s 124 3.310029 5 C py
42 2.626084 2 N px 158 -2.616758 6 Cl px
Vector 63 Occ=0.000000D+00 E= 1.201688D-01
MO Center= -2.8D-01, 5.4D-01, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.834144 5 C py 157 6.070266 6 Cl s
192 -6.071164 7 Cl s 125 4.586267 5 C pz
195 -1.919407 7 Cl pz 159 -1.736327 6 Cl py
160 1.506209 6 Cl pz 193 -1.417973 7 Cl px
123 1.402141 5 C px 158 1.289771 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.261293D-01
MO Center= -3.3D-01, -6.5D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.413481 5 C s 157 -9.081365 6 Cl s
192 -9.090269 7 Cl s 227 -7.201254 8 Cl s
68 -5.797929 3 O s 14 3.796561 1 O s
95 -3.809178 4 O s 44 -3.546440 2 N pz
41 3.331157 2 N s 43 2.830084 2 N py
Vector 65 Occ=0.000000D+00 E= 1.374914D-01
MO Center= -3.7D-01, -3.1D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.466909 6 Cl s 192 -6.465771 7 Cl s
124 5.048391 5 C py 125 3.391691 5 C pz
194 1.785960 7 Cl py 43 -1.740895 2 N py
158 1.709351 6 Cl px 160 1.215519 6 Cl pz
193 -1.209127 7 Cl px 44 -1.167577 2 N pz
Vector 66 Occ=0.000000D+00 E= 1.463343D-01
MO Center= 2.8D-01, 1.5D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.425386 5 C s 157 -9.967481 6 Cl s
192 -9.966265 7 Cl s 227 -6.510624 8 Cl s
41 -4.762873 2 N s 42 -3.709706 2 N px
194 2.953682 7 Cl py 158 -2.313295 6 Cl px
160 -2.208265 6 Cl pz 14 2.120513 1 O s
Vector 67 Occ=0.000000D+00 E= 1.606977D-01
MO Center= -1.1D+00, -2.5D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.349826 5 C px 227 -12.628016 8 Cl s
157 8.494262 6 Cl s 192 8.491090 7 Cl s
122 -7.222801 5 C s 125 -4.288111 5 C pz
41 3.790875 2 N s 160 3.085942 6 Cl pz
95 2.983652 4 O s 194 -2.878185 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.705040D-01
MO Center= -2.9D-01, 2.2D-02, 5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.452719 6 Cl s 192 -5.468070 7 Cl s
194 2.266817 7 Cl py 160 1.835840 6 Cl pz
124 1.306548 5 C py 158 1.115638 6 Cl px
159 0.904803 6 Cl py 125 0.858752 5 C pz
43 0.778955 2 N py 141 -0.743120 6 Cl s
Vector 69 Occ=0.000000D+00 E= 1.724115D-01
MO Center= 4.5D-01, 1.2D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.691880 2 N s 125 -7.119609 5 C pz
124 4.455928 5 C py 157 -2.782751 6 Cl s
192 -2.764551 7 Cl s 230 1.801063 8 Cl pz
195 1.757912 7 Cl pz 44 -1.648856 2 N pz
123 1.568599 5 C px 14 -1.493941 1 O s
Vector 70 Occ=0.000000D+00 E= 1.935265D-01
MO Center= -3.5D-01, -1.4D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 38.238091 5 C s 227 -15.715557 8 Cl s
157 -10.703113 6 Cl s 192 -10.700082 7 Cl s
41 -5.476249 2 N s 125 -5.173149 5 C pz
228 4.339863 8 Cl px 124 3.323629 5 C py
194 1.922203 7 Cl py 159 -1.823491 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.225848D-01
MO Center= -1.1D-01, -3.3D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.065139 5 C s 123 -22.773677 5 C px
157 -18.169258 6 Cl s 192 -18.176518 7 Cl s
227 16.129458 8 Cl s 41 -10.561005 2 N s
194 4.556600 7 Cl py 68 4.142475 3 O s
160 -3.972724 6 Cl pz 44 3.402736 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.418918D-01
MO Center= -8.4D-01, -7.6D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.603273 6 Cl s 192 -6.569351 7 Cl s
124 3.422816 5 C py 125 2.296180 5 C pz
194 1.976524 7 Cl py 160 1.860170 6 Cl pz
16 -1.487375 1 O py 43 1.054879 2 N py
17 -0.998157 1 O pz 70 0.928882 3 O py
Vector 73 Occ=0.000000D+00 E= 2.480519D-01
MO Center= -3.1D-01, -7.0D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 40.688465 5 C s 157 -20.036854 6 Cl s
192 -20.042603 7 Cl s 123 -14.859663 5 C px
41 -8.920994 2 N s 194 5.048738 7 Cl py
160 -4.185989 6 Cl pz 227 4.096103 8 Cl s
42 2.925031 2 N px 124 2.810940 5 C py
Vector 74 Occ=0.000000D+00 E= 2.538305D-01
MO Center= -6.2D-01, -4.6D-01, 8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.115015 6 Cl s 192 -7.115587 7 Cl s
124 6.506794 5 C py 125 4.379638 5 C pz
43 -2.622124 2 N py 70 1.902530 3 O py
44 -1.773471 2 N pz 194 1.551182 7 Cl py
160 1.372833 6 Cl pz 123 1.341246 5 C px
Vector 75 Occ=0.000000D+00 E= 2.548979D-01
MO Center= -3.4D-01, -7.1D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.618100 5 C s 227 -12.753119 8 Cl s
41 -9.577261 2 N s 123 6.698293 5 C px
42 -5.599168 2 N px 14 4.597724 1 O s
228 2.678387 8 Cl px 98 2.228977 4 O pz
95 2.154928 4 O s 69 2.031250 3 O px
Vector 76 Occ=0.000000D+00 E= 2.622402D-01
MO Center= -3.4D-01, -8.5D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 15.012969 8 Cl s 123 -10.988248 5 C px
122 -9.855148 5 C s 125 5.065211 5 C pz
44 -4.362914 2 N pz 228 -3.290676 8 Cl px
43 2.901292 2 N py 14 2.639165 1 O s
68 -2.096875 3 O s 71 1.924087 3 O pz
Vector 77 Occ=0.000000D+00 E= 2.733472D-01
MO Center= -3.7D-01, -4.6D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 12.808278 8 Cl s 123 -10.499902 5 C px
122 -6.999616 5 C s 41 -6.199056 2 N s
95 3.109020 4 O s 228 -2.670931 8 Cl px
14 2.484894 1 O s 157 -1.901564 6 Cl s
192 -1.907211 7 Cl s 71 1.882925 3 O pz
Vector 78 Occ=0.000000D+00 E= 2.955938D-01
MO Center= 4.2D-02, -6.6D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.056235 5 C py 157 6.504236 6 Cl s
192 -6.463015 7 Cl s 125 4.736792 5 C pz
43 2.953838 2 N py 97 -2.880731 4 O py
44 1.978727 2 N pz 98 -1.935351 4 O pz
70 -1.552813 3 O py 123 1.458181 5 C px
Vector 79 Occ=0.000000D+00 E= 3.010844D-01
MO Center= 1.9D-01, -3.4D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 45.421966 5 C s 41 -21.707050 2 N s
157 -18.074679 6 Cl s 192 -18.082679 7 Cl s
123 -10.927470 5 C px 68 5.503021 3 O s
44 5.048822 2 N pz 194 4.463305 7 Cl py
96 -4.266971 4 O px 160 -3.585139 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.136205D-01
MO Center= -3.0D-01, -8.2D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 29.710455 5 C s 157 -12.475483 6 Cl s
192 -12.487397 7 Cl s 123 -6.375304 5 C px
68 -5.645886 3 O s 95 -4.354223 4 O s
41 4.117197 2 N s 14 -3.845224 1 O s
42 -3.762642 2 N px 194 3.231147 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.306011D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.134543 5 C py 125 2.106291 5 C pz
194 -1.136891 7 Cl py 43 -1.014374 2 N py
190 0.975512 7 Cl py 229 -0.977411 8 Cl py
160 -0.874794 6 Cl pz 159 -0.869637 6 Cl py
97 -0.804191 4 O py 156 0.754150 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.321891D-01
MO Center= -8.2D-02, 6.8D-02, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.591753 4 O s 44 4.124566 2 N pz
227 -4.097305 8 Cl s 42 -3.039960 2 N px
14 -2.996628 1 O s 43 -2.146752 2 N py
228 2.138597 8 Cl px 98 -1.790537 4 O pz
125 -1.679032 5 C pz 15 1.648783 1 O px
Vector 83 Occ=0.000000D+00 E= 3.400913D-01
MO Center= -2.3D-01, -1.5D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.159951 5 C s 123 -13.595992 5 C px
227 10.680946 8 Cl s 68 -9.700345 3 O s
157 -9.299070 6 Cl s 192 -9.300136 7 Cl s
125 5.756228 5 C pz 42 -5.272540 2 N px
98 4.248050 4 O pz 95 -3.407647 4 O s
Vector 84 Occ=0.000000D+00 E= 3.643638D-01
MO Center= -3.5D-01, -4.4D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.509986 5 C s 157 -12.403814 6 Cl s
192 -12.404401 7 Cl s 95 -8.532491 4 O s
123 -8.295214 5 C px 14 6.831124 1 O s
41 -6.052671 2 N s 44 -3.333407 2 N pz
194 3.190462 7 Cl py 160 -2.948530 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.755774D-01
MO Center= -3.8D-01, 4.0D-01, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.067606 6 Cl s 192 -1.060191 7 Cl s
155 0.944010 6 Cl py 195 -0.874032 7 Cl pz
190 0.848711 7 Cl py 191 0.784251 7 Cl pz
159 -0.740087 6 Cl py 154 0.549745 6 Cl px
124 0.497973 5 C py 43 0.483166 2 N py
Vector 86 Occ=0.000000D+00 E= 3.972048D-01
MO Center= -1.8D-01, -3.9D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -9.791252 8 Cl s 95 9.469509 4 O s
123 9.215608 5 C px 42 -7.780608 2 N px
68 -7.460634 3 O s 14 5.464469 1 O s
157 2.901670 6 Cl s 192 2.903724 7 Cl s
118 -2.686258 5 C s 228 2.340744 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.012632D-01
MO Center= -2.8D-01, 4.2D-01, -5.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.190859 2 N s 122 -5.090835 5 C s
123 3.872015 5 C px 227 -3.737251 8 Cl s
125 -3.466396 5 C pz 157 2.863507 6 Cl s
192 2.864280 7 Cl s 95 -2.748707 4 O s
96 1.923416 4 O px 190 -1.854633 7 Cl py
Vector 88 Occ=0.000000D+00 E= 4.085584D-01
MO Center= 3.8D-01, 4.4D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.953351 5 C py 190 1.375488 7 Cl py
121 1.310719 5 C pz 154 1.140487 6 Cl px
43 1.116040 2 N py 156 0.974908 6 Cl pz
141 0.944991 6 Cl s 176 -0.945354 7 Cl s
44 0.752703 2 N pz 124 -0.755163 5 C py
Vector 89 Occ=0.000000D+00 E= 4.199371D-01
MO Center= 1.2D+00, 4.1D-02, -4.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -9.461122 8 Cl s 123 8.664625 5 C px
41 4.063741 2 N s 14 3.929123 1 O s
157 3.533684 6 Cl s 192 3.533807 7 Cl s
98 -2.306069 4 O pz 125 -2.189266 5 C pz
44 -1.950418 2 N pz 95 -1.886574 4 O s
Vector 90 Occ=0.000000D+00 E= 4.211094D-01
MO Center= 1.4D-01, 4.4D-01, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.035261 7 Cl px 43 0.951047 2 N py
124 -0.920460 5 C py 154 -0.837398 6 Cl px
225 0.834670 8 Cl py 193 -0.740639 7 Cl px
158 0.692896 6 Cl px 156 0.665664 6 Cl pz
44 0.633212 2 N pz 125 -0.619528 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.255445D-01
MO Center= 8.4D-01, 4.4D-01, -9.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.302637 8 Cl py 229 -1.249516 8 Cl py
193 1.080821 7 Cl px 189 -0.895130 7 Cl px
226 0.874167 8 Cl pz 158 -0.855079 6 Cl px
230 -0.838746 8 Cl pz 154 0.780861 6 Cl px
160 0.638250 6 Cl pz 159 0.571340 6 Cl py
Vector 92 Occ=0.000000D+00 E= 4.256776D-01
MO Center= 5.4D-02, 4.6D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.048592 1 O s 227 4.040038 8 Cl s
122 -3.352344 5 C s 44 -3.255564 2 N pz
95 -3.009535 4 O s 68 -2.553733 3 O s
43 2.210434 2 N py 123 -2.188448 5 C px
121 1.782883 5 C pz 224 -1.543830 8 Cl px
Vector 93 Occ=0.000000D+00 E= 4.315404D-01
MO Center= 3.2D-01, -3.5D-02, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 12.334948 8 Cl s 123 -9.372828 5 C px
14 -8.338291 1 O s 42 7.188598 2 N px
122 -6.358355 5 C s 68 6.268542 3 O s
95 -3.540083 4 O s 43 -2.513014 2 N py
41 2.227467 2 N s 224 -2.217810 8 Cl px
Vector 94 Occ=0.000000D+00 E= 4.357670D-01
MO Center= -1.9D-01, 6.2D-01, -8.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.656426 5 C py 156 -1.345912 6 Cl pz
190 -1.131987 7 Cl py 125 1.107800 5 C pz
195 -1.110928 7 Cl pz 191 1.089024 7 Cl pz
159 -1.010644 6 Cl py 120 -0.925230 5 C py
155 0.748959 6 Cl py 160 0.721672 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.427066D-01
MO Center= 7.4D-01, 1.0D-01, -3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 33.067823 5 C s 157 -12.798644 6 Cl s
192 -12.798259 7 Cl s 95 -8.895218 4 O s
14 7.216467 1 O s 123 -6.777229 5 C px
227 -4.540121 8 Cl s 44 -4.242993 2 N pz
68 -4.229489 3 O s 41 -3.258797 2 N s
Vector 96 Occ=0.000000D+00 E= 4.577703D-01
MO Center= 4.7D-01, 3.6D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.002318 2 N py 70 -0.801944 3 O py
44 0.673070 2 N pz 97 -0.548482 4 O py
71 -0.538931 3 O pz 238 0.434537 8 Cl d 0
157 -0.421313 6 Cl s 192 0.415924 7 Cl s
225 0.404130 8 Cl py 98 -0.367567 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.655417D-01
MO Center= -1.4D-01, -2.6D-01, 4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.356001 1 O s 122 8.625868 5 C s
68 -5.891051 3 O s 41 -5.717969 2 N s
125 5.406464 5 C pz 42 -4.223764 2 N px
123 -4.120845 5 C px 157 -3.564324 6 Cl s
192 -3.562154 7 Cl s 44 -3.141106 2 N pz
Vector 98 Occ=0.000000D+00 E= 4.699153D-01
MO Center= -2.1D-01, 2.3D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 33.307623 5 C s 157 -16.777051 6 Cl s
192 -16.778317 7 Cl s 123 -11.704810 5 C px
68 -7.293245 3 O s 227 5.935608 8 Cl s
41 -4.528114 2 N s 95 -4.229419 4 O s
98 3.955307 4 O pz 194 3.845701 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.786631D-01
MO Center= 5.7D-01, 2.1D-01, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.402212 5 C s 68 -7.024138 3 O s
14 5.767162 1 O s 42 -3.558754 2 N px
227 -3.541969 8 Cl s 44 -3.295791 2 N pz
43 2.941200 2 N py 157 -2.332600 6 Cl s
192 -2.332194 7 Cl s 95 -2.183398 4 O s
Vector 100 Occ=0.000000D+00 E= 4.822253D-01
MO Center= -1.4D-01, 5.5D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.660459 6 Cl pz 225 0.594353 8 Cl py
191 -0.539729 7 Cl pz 195 0.459178 7 Cl pz
203 0.432723 7 Cl d 0 157 0.426611 6 Cl s
192 -0.425617 7 Cl s 190 0.423314 7 Cl py
226 0.397801 8 Cl pz 159 0.356994 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.356627D-01
MO Center= -4.5D-01, 1.7D-01, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.166144 3 O s 123 4.408636 5 C px
227 -4.402655 8 Cl s 14 -4.069128 1 O s
95 4.004771 4 O s 44 2.625508 2 N pz
69 2.001575 3 O px 43 -1.594567 2 N py
157 1.572627 6 Cl s 192 1.576367 7 Cl s
Vector 102 Occ=0.000000D+00 E= 5.393067D-01
MO Center= -1.2D-01, 2.9D-01, -4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.092176 5 C s 123 -14.622278 5 C px
157 -13.714241 6 Cl s 192 -13.709769 7 Cl s
41 -9.986169 2 N s 227 8.647533 8 Cl s
95 -6.695908 4 O s 194 3.264676 7 Cl py
160 -2.991836 6 Cl pz 98 2.860666 4 O pz
Vector 103 Occ=0.000000D+00 E= 5.419861D-01
MO Center= 1.2D-01, 4.0D-01, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.196705 6 Cl s 192 -6.207128 7 Cl s
124 4.249584 5 C py 125 2.854422 5 C pz
120 1.729074 5 C py 160 1.402863 6 Cl pz
194 1.391559 7 Cl py 155 1.322920 6 Cl py
191 1.243841 7 Cl pz 121 1.161404 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.950474D-01
MO Center= 5.7D-01, -1.2D-01, 6.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.889801 5 C s 41 -12.916285 2 N s
157 -7.136601 6 Cl s 192 -7.136110 7 Cl s
98 4.127535 4 O pz 68 4.049607 3 O s
123 -3.985058 5 C px 96 -3.733389 4 O px
44 2.310739 2 N pz 97 -2.006273 4 O py
Vector 105 Occ=0.000000D+00 E= 6.394220D-01
MO Center= 4.1D-01, 4.8D-01, -8.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.075261 7 Cl px 225 -1.055960 8 Cl py
193 -0.834898 7 Cl px 154 -0.813043 6 Cl px
155 0.807100 6 Cl py 229 0.737220 8 Cl py
158 0.726407 6 Cl px 226 -0.708998 8 Cl pz
157 0.640705 6 Cl s 192 -0.641233 7 Cl s
Vector 106 Occ=0.000000D+00 E= 6.472577D-01
MO Center= -1.4D-01, 4.5D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.811891 6 Cl s 192 -3.810841 7 Cl s
124 1.082723 5 C py 190 1.019785 7 Cl py
120 1.012590 5 C py 194 0.997965 7 Cl py
154 0.907236 6 Cl px 160 0.858679 6 Cl pz
156 0.749063 6 Cl pz 125 0.726653 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.669309D-01
MO Center= 5.5D-01, 4.3D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.913644 5 C s 157 -12.716823 6 Cl s
192 -12.715138 7 Cl s 123 -10.307304 5 C px
227 7.768304 8 Cl s 41 -7.410238 2 N s
194 2.980040 7 Cl py 98 2.913329 4 O pz
160 -2.443796 6 Cl pz 95 -2.374817 4 O s
Vector 108 Occ=0.000000D+00 E= 7.001897D-01
MO Center= 2.4D-02, 3.7D-01, -5.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -8.927536 5 C px 227 8.405803 8 Cl s
122 8.157632 5 C s 41 -5.842882 2 N s
157 -5.638252 6 Cl s 192 -5.638494 7 Cl s
125 2.867396 5 C pz 228 -1.530472 8 Cl px
194 1.483785 7 Cl py 14 1.468265 1 O s
Vector 109 Occ=0.000000D+00 E= 7.307163D-01
MO Center= -6.6D-01, -6.8D-01, 1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.379901 6 Cl s 192 -3.381179 7 Cl s
124 2.824244 5 C py 125 1.896304 5 C pz
39 1.655498 2 N py 40 1.111438 2 N pz
43 -1.067024 2 N py 158 0.724025 6 Cl px
44 -0.715781 2 N pz 35 -0.627313 2 N py
Vector 110 Occ=0.000000D+00 E= 7.348241D-01
MO Center= 3.8D-01, -9.3D-02, 2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.637218 8 Cl s 123 -7.675434 5 C px
157 -3.722592 6 Cl s 192 -3.724276 7 Cl s
118 -2.847309 5 C s 14 -2.589979 1 O s
40 2.013495 2 N pz 95 2.016906 4 O s
68 1.761608 3 O s 228 -1.713103 8 Cl px
Vector 111 Occ=0.000000D+00 E= 8.121277D-01
MO Center= 1.9D-01, 1.2D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.564697 5 C py 121 1.721512 5 C pz
141 1.222182 6 Cl s 176 -1.222335 7 Cl s
124 -0.896996 5 C py 157 -0.783386 6 Cl s
192 0.782082 7 Cl s 191 -0.705724 7 Cl pz
225 -0.683724 8 Cl py 155 -0.659345 6 Cl py
Vector 112 Occ=0.000000D+00 E= 8.390445D-01
MO Center= -6.8D-01, -3.6D-01, 7.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.985574 2 N s 68 -5.143310 3 O s
123 4.049523 5 C px 227 -3.852153 8 Cl s
38 -3.084614 2 N px 125 -2.320097 5 C pz
14 -2.143551 1 O s 121 2.032541 5 C pz
122 -1.978123 5 C s 118 1.799811 5 C s
Vector 113 Occ=0.000000D+00 E= 8.690503D-01
MO Center= -6.5D-01, -6.9D-01, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.022189 6 Cl s 192 -4.017421 7 Cl s
124 2.270771 5 C py 125 1.526021 5 C pz
194 0.928481 7 Cl py 120 0.865763 5 C py
160 0.761343 6 Cl pz 97 -0.632397 4 O py
190 0.626120 7 Cl py 158 0.620994 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.836634D-01
MO Center= -5.0D-01, -4.6D-01, 8.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.986332 5 C s 41 -10.614546 2 N s
157 -7.928000 6 Cl s 192 -7.931140 7 Cl s
123 -6.432373 5 C px 37 3.831279 2 N s
44 3.114225 2 N pz 118 -2.790645 5 C s
95 2.378484 4 O s 42 -2.274530 2 N px
Vector 115 Occ=0.000000D+00 E= 9.034539D-01
MO Center= -2.4D-01, -1.5D-01, 3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.567025 5 C s 95 -8.253013 4 O s
157 -7.500465 6 Cl s 192 -7.501834 7 Cl s
123 -4.952589 5 C px 121 4.387789 5 C pz
68 3.435051 3 O s 118 3.434816 5 C s
120 -3.018344 5 C py 91 -2.529193 4 O s
Vector 116 Occ=0.000000D+00 E= 9.123566D-01
MO Center= 2.0D-01, -3.8D-01, 5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.032405 5 C s 118 -4.966158 5 C s
123 -4.455294 5 C px 37 4.262983 2 N s
10 -3.671593 1 O s 14 -3.424273 1 O s
157 -3.378102 6 Cl s 192 -3.373191 7 Cl s
119 -3.294050 5 C px 40 3.169314 2 N pz
Vector 117 Occ=0.000000D+00 E= 9.622028D-01
MO Center= -5.3D-01, -9.1D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.182620 5 C s 95 -5.428281 4 O s
38 2.508684 2 N px 227 -2.268350 8 Cl s
157 -2.047237 6 Cl s 192 -2.045377 7 Cl s
64 1.913384 3 O s 14 1.780145 1 O s
65 1.605344 3 O px 96 1.595899 4 O px
Vector 118 Occ=0.000000D+00 E= 9.782180D-01
MO Center= 2.1D-01, -4.1D-01, 5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.527439 5 C s 157 -5.971437 6 Cl s
192 -5.972858 7 Cl s 41 -3.450894 2 N s
123 -3.239306 5 C px 227 -2.066150 8 Cl s
95 -1.579872 4 O s 194 1.392763 7 Cl py
119 1.321968 5 C px 14 1.242299 1 O s
Vector 119 Occ=0.000000D+00 E= 1.006017D+00
MO Center= -1.0D+00, -7.4D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.713276 5 C py 157 1.543478 6 Cl s
192 -1.545121 7 Cl s 125 1.149885 5 C pz
66 -1.099694 3 O py 12 0.972260 1 O py
70 0.798914 3 O py 67 -0.737834 3 O pz
16 -0.664251 1 O py 13 0.651854 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.015996D+00
MO Center= -1.9D-02, -4.7D-01, 7.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.975188 5 C py 125 1.324999 5 C pz
97 -1.285616 4 O py 157 1.227791 6 Cl s
192 -1.232916 7 Cl s 98 -0.867725 4 O pz
120 0.715927 5 C py 131 0.623713 5 C d -2
93 0.528952 4 O py 121 0.480888 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.027538D+00
MO Center= 1.3D-01, -1.8D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.452916 5 C s 37 -3.704610 2 N s
95 -3.084264 4 O s 14 3.018793 1 O s
157 -2.751491 6 Cl s 192 -2.749856 7 Cl s
10 1.984791 1 O s 98 -1.800438 4 O pz
41 1.693983 2 N s 96 1.620109 4 O px
Vector 122 Occ=0.000000D+00 E= 1.057039D+00
MO Center= -1.7D-01, -6.8D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.159309 1 O py 43 1.092536 2 N py
157 1.051052 6 Cl s 192 -1.050576 7 Cl s
16 -1.012831 1 O py 13 0.780802 1 O pz
44 0.734967 2 N pz 17 -0.678775 1 O pz
141 -0.584837 6 Cl s 176 0.583949 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.063530D+00
MO Center= -5.8D-01, -3.9D-01, 7.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.597655 5 C s 37 6.855457 2 N s
68 -6.689182 3 O s 118 5.058259 5 C s
157 -5.061783 6 Cl s 192 -5.061730 7 Cl s
95 -4.338366 4 O s 64 -3.790216 3 O s
123 -3.277386 5 C px 42 -3.224050 2 N px
Vector 124 Occ=0.000000D+00 E= 1.085724D+00
MO Center= -3.5D-01, -9.8D-01, 1.6D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.011508 2 N s 122 -5.749313 5 C s
37 5.176105 2 N s 118 4.723431 5 C s
95 -4.572266 4 O s 14 -3.840388 1 O s
157 2.689610 6 Cl s 192 2.687777 7 Cl s
10 -2.366974 1 O s 68 -2.208918 3 O s
Vector 125 Occ=0.000000D+00 E= 1.089112D+00
MO Center= -8.9D-01, -6.4D-01, 1.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.855742 5 C s 14 8.795947 1 O s
68 -8.750167 3 O s 157 -5.433819 6 Cl s
192 -5.433285 7 Cl s 38 -5.147437 2 N px
40 -4.597152 2 N pz 64 -4.403067 3 O s
10 4.288240 1 O s 123 -4.299304 5 C px
Vector 126 Occ=0.000000D+00 E= 1.090660D+00
MO Center= -6.5D-01, -5.0D-01, 9.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.247154 2 N py 66 0.966779 3 O py
70 -0.885110 3 O py 44 0.875514 2 N pz
16 -0.855943 1 O py 124 -0.821942 5 C py
12 0.780751 1 O py 141 -0.758157 6 Cl s
176 0.738926 7 Cl s 67 0.660758 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.111333D+00
MO Center= -6.9D-01, 1.6D-01, -2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.609003 6 Cl s 192 -2.600041 7 Cl s
141 -1.751192 6 Cl s 176 1.749026 7 Cl s
140 1.467721 6 Cl s 175 -1.466975 7 Cl s
194 1.203085 7 Cl py 160 1.001071 6 Cl pz
124 0.782602 5 C py 190 -0.732200 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.137493D+00
MO Center= -2.8D-01, -2.9D-01, 5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.480939 5 C s 95 -5.038970 4 O s
118 4.647794 5 C s 37 4.488080 2 N s
157 -4.164276 6 Cl s 192 -4.163872 7 Cl s
14 -3.057774 1 O s 121 2.821184 5 C pz
41 2.758056 2 N s 91 -2.653240 4 O s
Vector 129 Occ=0.000000D+00 E= 1.164026D+00
MO Center= -6.6D-01, -3.5D-01, 7.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.635284 8 Cl s 123 -6.113516 5 C px
42 5.355631 2 N px 95 -5.137224 4 O s
118 4.244086 5 C s 14 -4.141513 1 O s
68 3.134530 3 O s 122 -2.522634 5 C s
211 -2.473240 8 Cl s 157 -2.226292 6 Cl s
Vector 130 Occ=0.000000D+00 E= 1.193477D+00
MO Center= 1.4D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.812742 5 C py 157 2.653483 6 Cl s
192 -2.657503 7 Cl s 125 1.888831 5 C pz
93 1.795155 4 O py 97 -1.672115 4 O py
94 1.204906 4 O pz 43 1.180205 2 N py
98 -1.122581 4 O pz 44 0.792987 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.202684D+00
MO Center= 8.1D-03, 6.0D-02, -9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.829354 5 C px 122 -6.044568 5 C s
227 -5.597518 8 Cl s 118 -4.567971 5 C s
157 4.507000 6 Cl s 192 4.506418 7 Cl s
95 2.638627 4 O s 14 -2.566003 1 O s
41 2.519879 2 N s 141 2.426205 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.231520D+00
MO Center= 1.0D+00, -1.8D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.451146 5 C s 41 -6.823327 2 N s
157 -5.684342 6 Cl s 192 -5.685671 7 Cl s
211 -4.723320 8 Cl s 123 -4.278448 5 C px
227 2.745176 8 Cl s 119 2.661308 5 C px
42 -2.463336 2 N px 118 2.355923 5 C s
Vector 133 Occ=0.000000D+00 E= 1.253918D+00
MO Center= -8.1D-02, 2.5D-01, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.276206 6 Cl s 176 -4.275885 7 Cl s
120 4.189828 5 C py 121 2.812701 5 C pz
157 -2.508062 6 Cl s 192 2.504000 7 Cl s
124 -2.035393 5 C py 190 1.554765 7 Cl py
125 -1.365838 5 C pz 140 -1.256488 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.275685D+00
MO Center= 2.5D-01, -9.8D-02, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.340016 5 C s 211 3.564117 8 Cl s
157 -3.405808 6 Cl s 192 -3.405270 7 Cl s
95 -3.173415 4 O s 119 -2.755983 5 C px
38 2.635509 2 N px 121 2.297912 5 C pz
41 -2.201384 2 N s 91 -2.112547 4 O s
Vector 135 Occ=0.000000D+00 E= 1.307382D+00
MO Center= 1.0D-01, -4.3D-02, 3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.139154 5 C s 157 -6.800903 6 Cl s
192 -6.801477 7 Cl s 14 6.123288 1 O s
41 -5.957349 2 N s 123 -4.840850 5 C px
68 -4.325612 3 O s 119 -3.862452 5 C px
141 -3.792106 6 Cl s 176 -3.793332 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.396448D+00
MO Center= -2.3D-01, -8.4D-01, 1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.361369 5 C s 37 -4.312729 2 N s
118 3.461912 5 C s 157 -3.186574 6 Cl s
192 -3.186523 7 Cl s 121 2.580927 5 C pz
98 2.188001 4 O pz 40 2.160833 2 N pz
120 -1.879259 5 C py 41 -1.869700 2 N s
Vector 137 Occ=0.000000D+00 E= 1.455360D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.588018 3 O d 0 192 0.541814 7 Cl s
157 -0.534830 6 Cl s 23 0.511816 1 O d -2
26 -0.359667 1 O d 1 120 0.351807 5 C py
81 0.296884 3 O d 2 78 0.291752 3 O d -1
141 0.268670 6 Cl s 176 -0.267523 7 Cl s
Vector 138 Occ=0.000000D+00 E= 1.470023D+00
MO Center= -5.5D-01, -4.1D-01, 7.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.077825 5 C s 41 -3.935199 2 N s
157 -3.860255 6 Cl s 192 -3.857863 7 Cl s
123 -2.831641 5 C px 10 1.821078 1 O s
37 -1.633915 2 N s 119 -1.590732 5 C px
68 1.167461 3 O s 98 1.068247 4 O pz
Vector 139 Occ=0.000000D+00 E= 1.499776D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.415064 5 C s 41 6.200019 2 N s
68 -5.207130 3 O s 14 -4.417097 1 O s
64 4.429976 3 O s 10 4.122068 1 O s
37 -3.914921 2 N s 95 3.237815 4 O s
42 -1.984368 2 N px 157 1.890554 6 Cl s
Vector 140 Occ=0.000000D+00 E= 1.506956D+00
MO Center= -6.0D-01, -8.1D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.342861 5 C py 157 1.314069 6 Cl s
192 -1.314275 7 Cl s 141 1.072025 6 Cl s
176 -1.071359 7 Cl s 124 1.041575 5 C py
121 0.902359 5 C pz 125 0.698823 5 C pz
190 0.585155 7 Cl py 97 -0.564989 4 O py
Vector 141 Occ=0.000000D+00 E= 1.607897D+00
MO Center= -3.2D-01, -8.0D-01, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.468016 4 O s 68 -3.585448 3 O s
123 3.322007 5 C px 42 -3.049557 2 N px
14 2.714842 1 O s 227 -2.646002 8 Cl s
91 -2.603031 4 O s 122 -2.547526 5 C s
37 1.993814 2 N s 157 1.970340 6 Cl s
Vector 142 Occ=0.000000D+00 E= 1.632457D+00
MO Center= -9.1D-01, -8.0D-01, 1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.231065 1 O s 68 -7.500534 3 O s
122 6.129415 5 C s 95 -5.546417 4 O s
44 -4.007009 2 N pz 43 3.170073 2 N py
64 3.071872 3 O s 42 -2.348238 2 N px
157 -2.095032 6 Cl s 192 -2.095168 7 Cl s
Vector 143 Occ=0.000000D+00 E= 1.711187D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.349924 1 O s 64 -4.142426 3 O s
68 3.175388 3 O s 40 -3.125608 2 N pz
38 -2.679126 2 N px 39 2.646271 2 N py
41 -2.464261 2 N s 122 1.850038 5 C s
14 -1.544487 1 O s 123 -1.543467 5 C px
Vector 144 Occ=0.000000D+00 E= 1.726300D+00
MO Center= -5.2D-01, -5.2D-01, 9.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.237791 1 O s 122 -3.930224 5 C s
38 -2.731955 2 N px 40 -2.601106 2 N pz
64 -2.600585 3 O s 39 2.304700 2 N py
41 1.886199 2 N s 157 1.853047 6 Cl s
192 1.853963 7 Cl s 37 -1.743100 2 N s
Vector 145 Occ=0.000000D+00 E= 1.790906D+00
MO Center= -5.0D-01, -8.0D-01, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.117573 5 C s 91 -4.521857 4 O s
118 3.889684 5 C s 95 -3.249312 4 O s
38 2.928434 2 N px 157 -2.864099 6 Cl s
192 -2.866808 7 Cl s 37 -2.779413 2 N s
14 2.452829 1 O s 121 2.290352 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.811275D+00
MO Center= 1.6D-01, -4.4D-01, 6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.092968 4 O py 120 -0.981668 5 C py
124 0.846713 5 C py 133 -0.764131 5 C d 0
94 0.729032 4 O pz 157 0.672921 6 Cl s
121 -0.668144 5 C pz 192 -0.657566 7 Cl s
106 -0.584341 4 O d 0 125 0.572714 5 C pz
Vector 147 Occ=0.000000D+00 E= 1.841787D+00
MO Center= -4.8D-01, -8.6D-01, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.317219 5 C s 37 4.112793 2 N s
41 -3.922276 2 N s 157 -2.861356 6 Cl s
192 -2.863381 7 Cl s 123 -2.125961 5 C px
10 -1.942131 1 O s 14 1.828733 1 O s
64 -1.501023 3 O s 42 -1.284281 2 N px
Vector 148 Occ=0.000000D+00 E= 1.859430D+00
MO Center= -4.4D-01, -6.2D-01, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 0.920634 6 Cl s 124 0.912401 5 C py
192 -0.915583 7 Cl s 39 0.904958 2 N py
125 0.611596 5 C pz 40 0.606945 2 N pz
106 -0.573438 4 O d 0 66 -0.510549 3 O py
104 0.504643 4 O d -2 77 -0.498240 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.067369D+00
MO Center= -7.1D-01, -8.8D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.654607 2 N d 0 50 -0.603661 2 N d -2
12 -0.581314 1 O py 39 0.537680 2 N py
124 0.522157 5 C py 25 0.481957 1 O d 0
79 -0.483594 3 O d 0 157 0.476469 6 Cl s
192 -0.474377 7 Cl s 27 0.455984 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.140489D+00
MO Center= 3.3D-01, -4.0D-01, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.831664 5 C s 95 -2.803166 4 O s
118 2.640530 5 C s 94 2.621814 4 O pz
157 -2.241366 6 Cl s 192 -2.242014 7 Cl s
41 2.103324 2 N s 121 2.051768 5 C pz
38 -1.651538 2 N px 93 -1.637572 4 O py
Vector 151 Occ=0.000000D+00 E= 2.224930D+00
MO Center= 1.0D+00, 3.7D-01, -8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.348989 8 Cl py 219 1.240926 8 Cl py
225 0.929271 8 Cl py 223 -0.905573 8 Cl pz
186 0.854670 7 Cl px 151 -0.843738 6 Cl px
220 0.833028 8 Cl pz 183 -0.772752 7 Cl px
148 0.753056 6 Cl px 189 -0.637345 7 Cl px
Vector 152 Occ=0.000000D+00 E= 2.227812D+00
MO Center= -4.1D-01, 4.7D-01, -5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.352290 6 Cl py 149 -1.217855 6 Cl py
188 1.130546 7 Cl pz 185 -1.030120 7 Cl pz
155 -0.889871 6 Cl py 191 -0.756726 7 Cl pz
186 0.666359 7 Cl px 183 -0.629670 7 Cl px
157 -0.565530 6 Cl s 192 0.567323 7 Cl s
Vector 153 Occ=0.000000D+00 E= 2.241149D+00
MO Center= 5.0D-01, 2.7D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.586980 5 C s 41 -2.964716 2 N s
37 2.514347 2 N s 91 -2.479727 4 O s
157 -2.194528 6 Cl s 192 -2.194086 7 Cl s
227 -2.112168 8 Cl s 68 1.791404 3 O s
38 1.569022 2 N px 92 1.421097 4 O px
Vector 154 Occ=0.000000D+00 E= 2.254861D+00
MO Center= 5.9D-01, 5.1D-02, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.429549 4 O s 122 -3.361366 5 C s
37 -2.660189 2 N s 95 1.595672 4 O s
41 1.458570 2 N s 92 -1.395378 4 O px
118 -1.318667 5 C s 38 -1.205844 2 N px
14 -1.163572 1 O s 223 -1.055536 8 Cl pz
Vector 155 Occ=0.000000D+00 E= 2.256544D+00
MO Center= -6.3D-01, -4.6D-01, 8.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.733447 2 N d 2 52 0.728582 2 N d 0
25 0.668496 1 O d 0 50 0.646088 2 N d -2
53 -0.644820 2 N d 1 77 0.636959 3 O d -2
66 0.595908 3 O py 12 -0.547891 1 O py
80 -0.489612 3 O d 1 67 0.399724 3 O pz
Vector 156 Occ=0.000000D+00 E= 2.262673D+00
MO Center= 1.6D-01, 2.7D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.734343 5 C s 157 -3.783008 6 Cl s
192 -3.783269 7 Cl s 91 -3.219469 4 O s
37 2.848755 2 N s 123 -2.488918 5 C px
95 -1.681989 4 O s 118 1.469078 5 C s
92 1.339061 4 O px 41 -1.206951 2 N s
Vector 157 Occ=0.000000D+00 E= 2.277925D+00
MO Center= 5.7D-01, 4.0D-01, -7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.690785 6 Cl px 222 -0.678197 8 Cl py
186 -0.638325 7 Cl px 219 0.623528 8 Cl py
148 -0.619529 6 Cl px 183 0.576336 7 Cl px
223 -0.455514 8 Cl pz 220 0.418794 8 Cl pz
165 0.360940 6 Cl d 2 231 0.349864 8 Cl d -2
Vector 158 Occ=0.000000D+00 E= 2.305850D+00
MO Center= -2.0D-01, 4.2D-01, -5.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.396402 5 C s 227 -2.656186 8 Cl s
37 2.460651 2 N s 91 -2.021861 4 O s
123 1.889221 5 C px 64 -1.608178 3 O s
118 1.014063 5 C s 125 -0.946507 5 C pz
186 0.823361 7 Cl px 92 0.749460 4 O px
Vector 159 Occ=0.000000D+00 E= 2.342347D+00
MO Center= 5.6D-01, 4.4D-01, -8.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.570618 8 Cl d 0 153 0.507821 6 Cl pz
187 0.430130 7 Cl py 164 -0.417458 6 Cl d 1
150 -0.407142 6 Cl pz 120 0.388162 5 C py
238 -0.374518 8 Cl d 0 199 0.348307 7 Cl d 1
196 0.344625 7 Cl d -2 235 0.341465 8 Cl d 2
Vector 160 Occ=0.000000D+00 E= 2.347315D+00
MO Center= -1.3D-01, 5.9D-01, -8.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.891686 6 Cl pz 187 0.867047 7 Cl py
150 -0.711898 6 Cl pz 120 0.682171 5 C py
184 -0.682089 7 Cl py 161 0.504544 6 Cl d -2
141 0.461657 6 Cl s 176 -0.461810 7 Cl s
121 0.457445 5 C pz 156 -0.416445 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.353505D+00
MO Center= 1.0D+00, 3.1D-01, -7.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.871475 5 C s 123 -1.717122 5 C px
157 -1.679166 6 Cl s 192 -1.679456 7 Cl s
64 -1.063172 3 O s 227 0.944115 8 Cl s
37 0.792815 2 N s 232 -0.671187 8 Cl d -1
41 -0.647710 2 N s 38 -0.566860 2 N px
Vector 162 Occ=0.000000D+00 E= 2.363727D+00
MO Center= 2.9D-01, 4.0D-01, -6.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.226683 5 C s 38 -1.045165 2 N px
188 -0.822174 7 Cl pz 10 0.810024 1 O s
95 -0.809087 4 O s 64 -0.790912 3 O s
94 0.788846 4 O pz 152 0.769128 6 Cl py
227 -0.762011 8 Cl s 185 0.703576 7 Cl pz
Vector 163 Occ=0.000000D+00 E= 2.368008D+00
MO Center= -7.1D-02, 5.3D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.165833 6 Cl s 192 1.165621 7 Cl s
153 1.090954 6 Cl pz 187 1.046572 7 Cl py
124 -0.838343 5 C py 150 -0.835440 6 Cl pz
184 -0.767705 7 Cl py 120 0.619192 5 C py
125 -0.562623 5 C pz 141 0.552058 6 Cl s
Vector 164 Occ=0.000000D+00 E= 2.381154D+00
MO Center= 3.9D-02, 1.2D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.243666 5 C s 64 2.186850 3 O s
41 -2.026438 2 N s 37 -2.008394 2 N s
157 -1.765660 6 Cl s 192 -1.766689 7 Cl s
38 1.551121 2 N px 123 -1.475757 5 C px
10 1.351958 1 O s 95 -1.160572 4 O s
Vector 165 Occ=0.000000D+00 E= 2.406457D+00
MO Center= 2.5D-01, 3.2D-01, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.129262 6 Cl s 192 -1.131128 7 Cl s
124 0.927907 5 C py 188 -0.768213 7 Cl pz
152 -0.726541 6 Cl py 151 -0.630226 6 Cl px
125 0.622974 5 C pz 185 0.598354 7 Cl pz
149 0.533464 6 Cl py 141 -0.492229 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.439779D+00
MO Center= -1.5D-01, 1.9D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.360921 5 C s 157 -6.887700 6 Cl s
192 -6.886565 7 Cl s 123 -5.946286 5 C px
41 -5.627758 2 N s 37 3.856563 2 N s
227 2.680434 8 Cl s 64 -2.593625 3 O s
95 -2.088948 4 O s 91 -1.936164 4 O s
Vector 167 Occ=0.000000D+00 E= 2.460892D+00
MO Center= 3.7D-01, 3.6D-01, -6.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.858863 8 Cl s 123 -3.539251 5 C px
41 -2.635397 2 N s 91 -2.270783 4 O s
122 -1.891030 5 C s 125 1.608025 5 C pz
95 -1.580196 4 O s 118 1.502713 5 C s
10 1.282264 1 O s 40 -1.150749 2 N pz
Vector 168 Occ=0.000000D+00 E= 2.482968D+00
MO Center= -1.3D-01, 5.6D-01, -8.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.604658 6 Cl d 0 133 0.599542 5 C d 0
168 0.586549 6 Cl d 0 222 0.587701 8 Cl py
151 -0.561449 6 Cl px 197 -0.544985 7 Cl d -1
202 0.540364 7 Cl d -1 186 0.494450 7 Cl px
124 -0.473639 5 C py 219 -0.458539 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.495960D+00
MO Center= -3.4D-01, -9.8D-02, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.757943 5 C s 64 3.574285 3 O s
68 3.541699 3 O s 10 -2.879664 1 O s
38 2.746008 2 N px 14 -2.310109 1 O s
41 -2.188806 2 N s 65 2.043271 3 O px
157 -1.956391 6 Cl s 192 -1.956346 7 Cl s
Vector 170 Occ=0.000000D+00 E= 2.515332D+00
MO Center= -2.3D-01, -4.1D-01, 6.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.378378 2 N s 122 6.424200 5 C s
10 -4.446662 1 O s 64 -3.812015 3 O s
157 -2.557461 6 Cl s 192 -2.557702 7 Cl s
123 -2.523077 5 C px 41 -2.437837 2 N s
13 2.342767 1 O pz 65 -2.268669 3 O px
Vector 171 Occ=0.000000D+00 E= 2.530256D+00
MO Center= 5.8D-01, 4.7D-01, -8.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.556760 8 Cl d -2 165 -0.487284 6 Cl d 2
189 -0.488501 7 Cl px 236 -0.477986 8 Cl d -2
154 0.445441 6 Cl px 196 -0.422397 7 Cl d -2
225 0.406125 8 Cl py 170 0.398100 6 Cl d 2
186 0.398924 7 Cl px 234 -0.384428 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.558335D+00
MO Center= 9.1D-01, 7.5D-02, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.329922 2 N s 10 -3.334114 1 O s
227 -2.617836 8 Cl s 38 2.130501 2 N px
13 1.501707 1 O pz 123 1.485902 5 C px
157 1.453340 6 Cl s 192 1.455305 7 Cl s
91 -1.313479 4 O s 68 1.302046 3 O s
Vector 173 Occ=0.000000D+00 E= 2.561419D+00
MO Center= -2.2D-01, 6.1D-01, -8.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.688630 6 Cl s 192 -1.687090 7 Cl s
124 0.753607 5 C py 190 0.706804 7 Cl py
167 0.588748 6 Cl d -1 162 -0.573315 6 Cl d -1
205 0.572505 7 Cl d 2 155 0.566909 6 Cl py
200 -0.512467 7 Cl d 2 125 0.505971 5 C pz
Vector 174 Occ=0.000000D+00 E= 2.569522D+00
MO Center= 6.2D-01, 1.3D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.925935 2 N s 10 -3.436267 1 O s
227 2.671173 8 Cl s 123 -2.223892 5 C px
13 1.687652 1 O pz 14 -1.556871 1 O s
157 -1.394087 6 Cl s 192 -1.395036 7 Cl s
40 1.378261 2 N pz 12 -1.243301 1 O py
Vector 175 Occ=0.000000D+00 E= 2.625662D+00
MO Center= -8.1D-01, -6.9D-01, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.235145 5 C s 64 -4.478388 3 O s
10 2.920158 1 O s 65 -2.864700 3 O px
157 -2.649138 6 Cl s 192 -2.648108 7 Cl s
38 -2.619987 2 N px 40 -2.567118 2 N pz
68 -2.391076 3 O s 14 2.249936 1 O s
Vector 176 Occ=0.000000D+00 E= 2.651867D+00
MO Center= 4.3D-01, 3.0D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.750682 5 C py 121 1.844665 5 C pz
141 1.648159 6 Cl s 176 -1.648737 7 Cl s
187 0.757510 7 Cl py 116 -0.737685 5 C py
151 0.655567 6 Cl px 157 0.623455 6 Cl s
192 -0.622619 7 Cl s 112 0.578318 5 C py
Vector 177 Occ=0.000000D+00 E= 2.657019D+00
MO Center= -1.8D-01, 1.8D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.659522 5 C s 157 -2.987711 6 Cl s
192 -2.988438 7 Cl s 41 -2.862865 2 N s
118 2.487003 5 C s 123 -2.105163 5 C px
121 2.012242 5 C pz 64 -1.883689 3 O s
91 -1.621049 4 O s 120 -1.605097 5 C py
Vector 178 Occ=0.000000D+00 E= 2.701416D+00
MO Center= -6.9D-01, -5.3D-01, 9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.689797 5 C s 227 -2.203631 8 Cl s
68 -1.761409 3 O s 37 -1.602003 2 N s
42 -1.498686 2 N px 10 1.490793 1 O s
53 -1.373983 2 N d 1 121 1.376194 5 C pz
157 -1.318655 6 Cl s 192 -1.317387 7 Cl s
Vector 179 Occ=0.000000D+00 E= 2.799882D+00
MO Center= 2.5D-02, 3.4D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.361155 5 C s 119 -3.870175 5 C px
211 2.413937 8 Cl s 157 -1.491286 6 Cl s
192 -1.491293 7 Cl s 221 -1.340663 8 Cl px
121 1.302366 5 C pz 227 -1.304606 8 Cl s
115 1.172036 5 C px 118 -1.127453 5 C s
Vector 180 Occ=0.000000D+00 E= 2.947547D+00
MO Center= 1.5D-01, 2.4D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.694309 5 C s 91 -3.314897 4 O s
37 2.387954 2 N s 141 -2.173908 6 Cl s
176 -2.173660 7 Cl s 64 -1.668859 3 O s
94 1.651490 4 O pz 95 -1.603657 4 O s
187 1.491617 7 Cl py 68 -1.483443 3 O s
Vector 181 Occ=0.000000D+00 E= 3.251406D+00
MO Center= 2.1D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.884991 6 Cl s 176 -2.886314 7 Cl s
120 2.534233 5 C py 187 1.968955 7 Cl py
121 1.695284 5 C pz 153 1.519495 6 Cl pz
116 1.499352 5 C py 151 1.341978 6 Cl px
117 1.002824 5 C pz 131 -0.930868 5 C d -2
Vector 182 Occ=0.000000D+00 E= 3.255226D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.368934 5 C s 91 -4.413968 4 O s
121 3.067496 5 C pz 95 -2.862004 4 O s
227 -2.221122 8 Cl s 94 2.066242 4 O pz
211 2.026139 8 Cl s 117 1.893223 5 C pz
120 -1.853714 5 C py 118 1.686400 5 C s
Vector 183 Occ=0.000000D+00 E= 3.337274D+00
MO Center= 3.7D-01, 2.0D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.421086 5 C px 211 -3.087833 8 Cl s
141 2.213492 6 Cl s 176 2.213770 7 Cl s
221 2.075319 8 Cl px 115 1.621366 5 C px
187 -1.530080 7 Cl py 91 -1.370966 4 O s
122 -1.340792 5 C s 95 -1.269517 4 O s
Vector 184 Occ=0.000000D+00 E= 3.405379D+00
MO Center= 2.9D-01, 1.7D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.880562 5 C d 0 128 -0.769962 5 C d 0
131 -0.748686 5 C d -2 126 0.689242 5 C d -2
132 0.508368 5 C d -1 127 -0.449505 5 C d -1
93 -0.373533 4 O py 222 0.299336 8 Cl py
134 0.296541 5 C d 1 168 0.295899 6 Cl d 0
Vector 185 Occ=0.000000D+00 E= 3.449120D+00
MO Center= 2.7D-01, 2.1D-01, -3.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.898806 5 C d 1 10 0.842513 1 O s
119 0.798810 5 C px 134 -0.748997 5 C d 1
131 -0.724511 5 C d -2 40 -0.676443 2 N pz
91 -0.649767 4 O s 126 0.645276 5 C d -2
141 0.620351 6 Cl s 176 0.620306 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.473458D+00
MO Center= 2.2D-01, 2.2D-01, -4.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.577789 5 C d -2 130 0.576631 5 C d 2
129 -0.540773 5 C d 1 128 0.524878 5 C d 0
116 -0.492793 5 C py 133 -0.434975 5 C d 0
135 -0.430587 5 C d 2 184 0.390187 7 Cl py
134 0.370713 5 C d 1 131 -0.368380 5 C d -2
Vector 187 Occ=0.000000D+00 E= 3.520201D+00
MO Center= 3.6D-01, 1.5D-01, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.844714 5 C s 41 -1.194516 2 N s
135 -0.989986 5 C d 2 130 0.966672 5 C d 2
119 -0.924797 5 C px 38 0.718144 2 N px
132 0.708143 5 C d -1 92 0.674386 4 O px
227 -0.632191 8 Cl s 94 -0.620573 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619900D+00
MO Center= 3.6D-01, -6.0D-02, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.722440 4 O s 94 -1.603444 4 O pz
117 -1.486951 5 C pz 41 -1.337086 2 N s
93 1.111296 4 O py 37 -1.040386 2 N s
116 0.996523 5 C py 95 0.874962 4 O s
127 0.866621 5 C d -1 68 0.789634 3 O s
Vector 189 Occ=0.000000D+00 E= 3.684816D+00
MO Center= -7.5D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.361808 2 N py 31 -1.024503 2 N py
124 -0.964835 5 C py 36 0.913959 2 N pz
157 -0.818629 6 Cl s 192 0.818090 7 Cl s
32 -0.687572 2 N pz 39 -0.672778 2 N py
125 -0.647776 5 C pz 40 -0.451366 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.162136D+00
MO Center= -5.0D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.691309 5 C s 91 -2.167764 4 O s
34 1.792689 2 N px 92 1.602691 4 O px
64 1.529847 3 O s 96 -1.203637 4 O px
227 -1.128959 8 Cl s 30 -1.033967 2 N px
36 -1.000369 2 N pz 98 0.972650 4 O pz
Vector 191 Occ=0.000000D+00 E= 4.339740D+00
MO Center= -9.2D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.617766 5 C s 157 -2.095996 6 Cl s
192 -2.095884 7 Cl s 123 -1.676733 5 C px
36 -1.548789 2 N pz 10 1.470708 1 O s
64 -1.426845 3 O s 14 1.354131 1 O s
68 -1.343886 3 O s 35 1.278265 2 N py
Vector 192 Occ=0.000000D+00 E= 4.620405D+00
MO Center= -8.1D-01, -9.0D-01, 1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.473847 2 N s 10 -1.402902 1 O s
95 1.318965 4 O s 227 -1.283040 8 Cl s
64 -1.168387 3 O s 123 1.054239 5 C px
41 -1.017295 2 N s 51 -0.960270 2 N d -1
42 -0.840313 2 N px 46 0.749455 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.627879D+00
MO Center= -7.8D-01, -9.0D-01, 1.6D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.839403 2 N d 0 52 -0.690732 2 N d 0
49 0.540071 2 N d 2 54 -0.482265 2 N d 2
8 0.407849 1 O py 46 0.379306 2 N d -1
120 -0.373156 5 C py 141 -0.318438 6 Cl s
176 0.317962 7 Cl s 51 -0.299821 2 N d -1
Vector 194 Occ=0.000000D+00 E= 4.664300D+00
MO Center= -8.4D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.887092 2 N d -2 50 -0.686109 2 N d -2
48 -0.556248 2 N d 1 53 0.451286 2 N d 1
157 -0.399040 6 Cl s 192 0.398624 7 Cl s
120 -0.361964 5 C py 62 -0.337043 3 O py
93 0.264323 4 O py 47 -0.252572 2 N d 0
Vector 195 Occ=0.000000D+00 E= 4.833531D+00
MO Center= -8.7D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.638298 5 C s 227 -1.351860 8 Cl s
14 1.311350 1 O s 10 -1.209158 1 O s
68 -1.159087 3 O s 95 -1.024936 4 O s
157 -0.994115 6 Cl s 192 -0.994572 7 Cl s
64 0.962715 3 O s 52 0.814834 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.929575D+00
MO Center= -8.1D-01, -8.7D-01, 1.5D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.630018 2 N s 91 -1.354317 4 O s
92 1.139801 4 O px 68 1.101312 3 O s
41 -1.041336 2 N s 53 1.025363 2 N d 1
95 -0.897319 4 O s 38 0.854306 2 N px
227 0.799741 8 Cl s 48 -0.782029 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950339D+00
MO Center= -7.5D-01, -7.5D-01, 1.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.117327 5 C py 157 1.001221 6 Cl s
192 -0.999509 7 Cl s 62 0.827259 3 O py
89 -0.774359 4 O py 125 0.749760 5 C pz
58 -0.670320 3 O py 8 0.609701 1 O py
85 0.608979 4 O py 66 -0.600740 3 O py
Vector 198 Occ=0.000000D+00 E= 4.970465D+00
MO Center= -8.3D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.031551 1 O py 4 -0.842465 1 O py
157 -0.713347 6 Cl s 192 0.714981 7 Cl s
9 0.692157 1 O pz 12 -0.685043 1 O py
62 -0.602515 3 O py 5 -0.565306 1 O pz
124 -0.519826 5 C py 58 0.497335 3 O py
Vector 199 Occ=0.000000D+00 E= 5.017030D+00
MO Center= -2.7D-01, -6.1D-01, 9.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.226634 5 C py 89 -1.098304 4 O py
157 1.070924 6 Cl s 192 -1.071333 7 Cl s
93 0.921776 4 O py 85 0.846341 4 O py
125 0.823794 5 C pz 90 -0.737366 4 O pz
62 -0.713177 3 O py 97 -0.713690 4 O py
Vector 200 Occ=0.000000D+00 E= 5.136822D+00
MO Center= -3.2D-01, -1.2D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.874679 5 C s 7 1.274649 1 O px
64 1.279596 3 O s 157 -0.951112 6 Cl s
192 -0.951091 7 Cl s 38 0.917310 2 N px
3 -0.894258 1 O px 10 -0.771567 1 O s
54 -0.731608 2 N d 2 41 -0.723966 2 N s
Vector 201 Occ=0.000000D+00 E= 5.162693D+00
MO Center= -1.4D+00, -5.5D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.608869 5 C s 42 -1.815363 2 N px
157 -1.680362 6 Cl s 192 -1.680290 7 Cl s
227 -1.504844 8 Cl s 41 -1.382698 2 N s
10 1.227870 1 O s 68 -1.199598 3 O s
63 -1.167049 3 O pz 40 -1.083763 2 N pz
Vector 202 Occ=0.000000D+00 E= 5.275890D+00
MO Center= -4.0D-02, -7.7D-01, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.049772 5 C s 64 -1.736186 3 O s
157 -1.570338 6 Cl s 192 -1.570489 7 Cl s
41 -1.545842 2 N s 91 1.487723 4 O s
38 -1.317383 2 N px 88 -1.219375 4 O px
37 1.075504 2 N s 53 -1.064795 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.560311D+00
MO Center= 6.8D-02, -6.1D-01, 8.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.335898 4 O pz 95 1.099662 4 O s
41 -0.989828 2 N s 86 -0.903586 4 O pz
10 -0.860470 1 O s 53 -0.828693 2 N d 1
89 -0.746214 4 O py 88 -0.735522 4 O px
40 0.706183 2 N pz 118 -0.642880 5 C s
Vector 204 Occ=0.000000D+00 E= 5.910948D+00
MO Center= -9.6D-01, -9.0D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.893759 2 N s 122 2.775077 5 C s
10 -2.214740 1 O s 64 -2.003644 3 O s
61 -1.242148 3 O px 41 -1.230331 2 N s
9 1.039737 1 O pz 95 -1.012498 4 O s
34 -0.868844 2 N px 227 -0.867724 8 Cl s
Vector 205 Occ=0.000000D+00 E= 6.262061D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.433339 1 O s 64 -3.207274 3 O s
36 -1.703767 2 N pz 34 -1.627284 2 N px
35 1.476536 2 N py 38 -1.471275 2 N px
40 -1.340312 2 N pz 122 -1.342381 5 C s
14 -1.247541 1 O s 9 -1.218053 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.650683D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.702147 1 O d -2 74 0.547640 3 O d 0
21 -0.463599 1 O d 1 23 -0.340911 1 O d -2
76 0.281144 3 O d 2 73 0.270672 3 O d -1
79 -0.260562 3 O d 0 22 0.231759 1 O d 2
26 0.223888 1 O d 1 19 -0.150371 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.664360D+00
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.531123 3 O d 0 72 -0.489186 3 O d -2
18 -0.452832 1 O d -2 157 0.433864 6 Cl s
192 -0.433252 7 Cl s 99 -0.358661 4 O d -2
73 0.312156 3 O d -1 124 0.307975 5 C py
20 0.299947 1 O d 0 79 -0.266515 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.728169D+00
MO Center= -5.6D-01, -1.5D+00, 2.4D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.206232 5 C s 41 -1.344332 2 N s
64 -1.315471 3 O s 10 1.189166 1 O s
157 -1.014913 6 Cl s 192 -1.014454 7 Cl s
123 -0.983374 5 C px 22 0.870259 1 O d 2
38 -0.868212 2 N px 40 -0.783840 2 N pz
Vector 209 Occ=0.000000D+00 E= 6.753027D+00
MO Center= -1.7D+00, -4.6D-01, 1.2D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.208636 5 C s 157 -1.965176 6 Cl s
192 -1.965463 7 Cl s 123 -1.819887 5 C px
41 -1.706491 2 N s 10 -0.926605 1 O s
73 -0.847945 3 O d -1 37 0.776151 2 N s
91 -0.743169 4 O s 227 0.729972 8 Cl s
Vector 210 Occ=0.000000D+00 E= 6.817597D+00
MO Center= -4.6D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.522804 4 O d -2 120 -0.483972 5 C py
102 -0.422598 4 O d 1 20 0.413944 1 O d 0
141 -0.382251 6 Cl s 176 0.382220 7 Cl s
103 0.359961 4 O d 2 76 0.327883 3 O d 2
104 -0.324907 4 O d -2 121 -0.325033 5 C pz
Vector 211 Occ=0.000000D+00 E= 6.862353D+00
MO Center= -3.1D-01, -6.8D-01, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.635280 4 O d -2 72 -0.476197 3 O d -2
101 -0.453517 4 O d 0 104 -0.406006 4 O d -2
102 -0.327830 4 O d 1 77 0.322443 3 O d -2
106 0.300038 4 O d 0 75 0.296512 3 O d 1
100 -0.297878 4 O d -1 20 -0.286635 1 O d 0
Vector 212 Occ=0.000000D+00 E= 6.878447D+00
MO Center= -4.4D-01, -7.2D-01, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.091696 5 C s 95 -1.625603 4 O s
157 -1.293052 6 Cl s 192 -1.293376 7 Cl s
123 -1.007959 5 C px 37 0.969370 2 N s
118 0.759000 5 C s 91 -0.689515 4 O s
41 -0.640763 2 N s 10 -0.556176 1 O s
Vector 213 Occ=0.000000D+00 E= 6.893719D+00
MO Center= -8.6D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.676648 1 O d 0 22 0.501397 1 O d 2
25 -0.481078 1 O d 0 39 -0.398345 2 N py
157 -0.389245 6 Cl s 192 0.387888 7 Cl s
27 -0.354859 1 O d 2 124 -0.345198 5 C py
76 -0.326045 3 O d 2 74 -0.318833 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.968093D+00
MO Center= -1.6D-01, -6.0D-01, 9.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.756082 4 O d 0 120 -0.556860 5 C py
106 -0.538326 4 O d 0 103 0.486865 4 O d 2
72 -0.398887 3 O d -2 121 -0.374003 5 C pz
108 -0.342973 4 O d 2 100 0.340280 4 O d -1
141 -0.332450 6 Cl s 176 0.332429 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.998695D+00
MO Center= -3.5D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.792296 5 C s 95 -1.357039 4 O s
157 -1.150514 6 Cl s 192 -1.150623 7 Cl s
64 -0.854949 3 O s 123 -0.760443 5 C px
37 0.641062 2 N s 118 0.631845 5 C s
91 -0.616057 4 O s 38 -0.602680 2 N px
Vector 216 Occ=0.000000D+00 E= 7.077574D+00
MO Center= -1.1D+00, -9.1D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.591251 5 C s 37 2.461219 2 N s
95 -2.235204 4 O s 157 -1.704896 6 Cl s
192 -1.704738 7 Cl s 118 1.631230 5 C s
91 -1.517897 4 O s 123 -0.964750 5 C px
10 -0.796825 1 O s 121 0.790394 5 C pz
Vector 217 Occ=0.000000D+00 E= 7.197655D+00
MO Center= -6.2D-01, -1.4D+00, 2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.437444 1 O s 122 2.428204 5 C s
37 -2.027583 2 N s 10 2.000266 1 O s
68 -1.894378 3 O s 40 -1.605315 2 N pz
13 -1.333467 1 O pz 44 -1.330302 2 N pz
39 1.122400 2 N py 95 -1.095029 4 O s
Vector 218 Occ=0.000000D+00 E= 7.202399D+00
MO Center= -1.5D+00, -5.7D-01, 1.3D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.452848 2 N s 68 -2.923983 3 O s
64 -2.487527 3 O s 122 2.081513 5 C s
38 -1.994589 2 N px 65 -1.605000 3 O px
157 -0.954762 6 Cl s 192 -0.955173 7 Cl s
42 -0.883880 2 N px 123 -0.882956 5 C px
Vector 219 Occ=0.000000D+00 E= 7.287381D+00
MO Center= 2.6D-01, -6.2D-01, 8.5D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.574832 2 N s 91 -1.407208 4 O s
118 1.402622 5 C s 122 1.384557 5 C s
95 -1.029679 4 O s 123 -0.959029 5 C px
14 -0.840661 1 O s 157 -0.764367 6 Cl s
192 -0.764398 7 Cl s 119 0.759987 5 C px
Vector 220 Occ=0.000000D+00 E= 7.414531D+00
MO Center= 2.9D-01, -6.4D-01, 8.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.574557 5 C s 94 1.550007 4 O pz
37 -1.423212 2 N s 41 1.422046 2 N s
95 -1.026931 4 O s 93 -0.884546 4 O py
92 -0.762187 4 O px 121 0.752110 5 C pz
108 0.740135 4 O d 2 107 0.734655 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.745908D+00
MO Center= -4.6D-01, 6.6D-01, -8.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.265795 6 Cl s 174 -2.265428 7 Cl s
138 -1.894283 6 Cl s 173 1.893977 7 Cl s
140 -1.484251 6 Cl s 175 1.483996 7 Cl s
157 -1.421921 6 Cl s 192 1.422604 7 Cl s
141 1.310977 6 Cl s 176 -1.310698 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.761022D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.194168 8 Cl s 122 3.104056 5 C s
123 -3.088851 5 C px 227 3.064605 8 Cl s
208 2.665659 8 Cl s 157 -2.472515 6 Cl s
192 -2.472109 7 Cl s 210 2.124630 8 Cl s
211 -1.942741 8 Cl s 41 -1.751824 2 N s
Vector 223 Occ=0.000000D+00 E= 9.773215D+00
MO Center= -4.4D-01, 6.5D-01, -8.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.975044 5 C s 41 -2.657861 2 N s
123 -2.344164 5 C px 139 -2.265428 6 Cl s
174 -2.265727 7 Cl s 157 -2.093954 6 Cl s
192 -2.093710 7 Cl s 138 1.887018 6 Cl s
173 1.887268 7 Cl s 141 -1.578676 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.348173D+01
MO Center= 3.4D-01, 1.8D-01, -3.7D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.210003 5 C s 109 2.028034 5 C s
122 1.339515 5 C s 114 0.718161 5 C s
118 -0.673984 5 C s 157 -0.535979 6 Cl s
192 -0.535966 7 Cl s 91 -0.467649 4 O s
41 -0.365597 2 N s 94 0.323574 4 O pz
Vector 225 Occ=0.000000D+00 E= 2.583958D+01
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.196135 6 Cl py 143 2.175820 6 Cl py
182 1.758158 7 Cl pz 179 1.741911 7 Cl pz
180 1.608340 7 Cl px 177 1.593468 7 Cl px
149 -1.549750 6 Cl py 185 -1.240861 7 Cl pz
183 -1.135004 7 Cl px 145 -1.053917 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.584585D+01
MO Center= 1.3D+00, 3.4D-01, -9.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.394045 8 Cl py 213 2.372139 8 Cl py
219 -1.691036 8 Cl py 217 1.607383 8 Cl pz
214 1.592675 8 Cl pz 220 -1.135376 8 Cl pz
145 0.996384 6 Cl px 142 0.987172 6 Cl px
180 -0.911570 7 Cl px 177 -0.903137 7 Cl px
Vector 227 Occ=0.000000D+00 E= 2.589312D+01
MO Center= 1.1D+00, 3.9D-01, -9.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.870712 8 Cl pz 214 -1.854403 8 Cl pz
122 1.790652 5 C s 216 1.518040 8 Cl py
213 1.504831 8 Cl py 180 -1.484530 7 Cl px
177 -1.471503 7 Cl px 145 -1.412343 6 Cl px
142 -1.399960 6 Cl px 220 1.326118 8 Cl pz
Vector 228 Occ=0.000000D+00 E= 2.600902D+01
MO Center= -2.2D-01, 6.2D-01, -8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.648458 5 C s 182 -2.183843 7 Cl pz
179 -2.167203 7 Cl pz 146 1.611525 6 Cl py
143 1.599355 6 Cl py 185 1.562705 7 Cl pz
147 -1.543285 6 Cl pz 144 -1.531260 6 Cl pz
149 -1.154713 6 Cl py 157 -1.152825 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.606941D+01
MO Center= 1.6D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.668187 6 Cl pz 144 1.656487 6 Cl pz
216 1.416686 8 Cl py 182 -1.408498 7 Cl pz
213 1.406848 8 Cl py 179 -1.398636 7 Cl pz
180 1.256496 7 Cl px 177 1.247690 7 Cl px
150 -1.200506 6 Cl pz 145 -1.176378 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607901D+01
MO Center= 4.0D-01, 5.1D-01, -8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.756550 7 Cl px 177 1.744423 7 Cl px
217 -1.690234 8 Cl pz 214 -1.678753 8 Cl pz
145 1.449558 6 Cl px 142 1.439584 6 Cl px
146 -1.351609 6 Cl py 143 -1.342284 6 Cl py
183 -1.265708 7 Cl px 220 1.220197 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.711172D+01
MO Center= -3.6D-01, 6.2D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.255857 7 Cl py 181 2.249410 7 Cl py
184 -1.770406 7 Cl py 144 1.734682 6 Cl pz
147 1.729748 6 Cl pz 142 1.629876 6 Cl px
145 1.625361 6 Cl px 150 -1.360952 6 Cl pz
187 1.360543 7 Cl py 120 1.286318 5 C py
Vector 232 Occ=0.000000D+00 E= 2.732282D+01
MO Center= 1.6D+00, 3.0D-01, -9.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.121682 8 Cl px 215 3.107866 8 Cl px
227 2.584929 8 Cl s 218 -2.468546 8 Cl px
122 -2.322199 5 C s 221 1.888788 8 Cl px
118 1.828956 5 C s 211 -1.594308 8 Cl s
123 -1.467350 5 C px 119 1.058990 5 C px
Vector 233 Occ=0.000000D+00 E= 2.750968D+01
MO Center= -1.9D-01, 6.0D-01, -8.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.865872 5 C s 157 -2.452320 6 Cl s
192 -2.452238 7 Cl s 178 -2.361173 7 Cl py
181 -2.347443 7 Cl py 123 -1.958664 5 C px
144 1.909634 6 Cl pz 147 1.898666 6 Cl pz
184 1.883698 7 Cl py 119 1.716654 5 C px
Vector 234 Occ=0.000000D+00 E= 3.544389D+01
MO Center= -8.1D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.301787 2 N s 28 2.150990 2 N s
33 0.557531 2 N s 64 -0.557287 3 O s
10 -0.487999 1 O s 41 -0.438446 2 N s
37 0.357364 2 N s 38 -0.265023 2 N px
65 -0.250160 3 O px 122 0.223758 5 C s
Vector 235 Occ=0.000000D+00 E= 4.986164D+01
MO Center= -6.9D-01, -1.2D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.843361 1 O s 1 1.765696 1 O s
56 -1.145953 3 O s 55 1.097591 3 O s
122 1.085544 5 C s 83 -0.892108 4 O s
82 0.854288 4 O s 41 -0.727593 2 N s
91 -0.553875 4 O s 10 -0.488549 1 O s
Vector 236 Occ=0.000000D+00 E= 4.989560D+01
MO Center= -4.9D-01, -5.3D-01, 9.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.810641 4 O s 82 1.732337 4 O s
56 1.495786 3 O s 55 -1.431473 3 O s
91 -0.708406 4 O s 68 -0.472687 3 O s
118 0.384295 5 C s 87 0.315077 4 O s
42 -0.283272 2 N px 37 0.279070 2 N s
Vector 237 Occ=0.000000D+00 E= 4.994481D+01
MO Center= -7.4D-01, -9.1D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.454018 1 O s 56 1.403148 3 O s
1 1.389964 1 O s 55 -1.341262 3 O s
83 1.203551 4 O s 82 -1.150155 4 O s
91 0.506140 4 O s 64 0.503554 3 O s
14 0.483656 1 O s 68 -0.443005 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157435D+02
MO Center= -4.6D-01, 6.5D-01, -8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356904 6 Cl s 172 -1.356783 7 Cl s
136 -1.090769 6 Cl s 171 1.090672 7 Cl s
138 -1.031094 6 Cl s 173 1.031002 7 Cl s
139 0.706774 6 Cl s 174 -0.706711 7 Cl s
140 -0.336872 6 Cl s 175 0.336840 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157585D+02
MO Center= 1.8D+00, 2.6D-01, -9.4D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.837976 8 Cl s 206 -1.477370 8 Cl s
208 -1.397538 8 Cl s 209 0.959316 8 Cl s
227 -0.597911 8 Cl s 123 0.462262 5 C px
210 -0.462734 8 Cl s 211 0.420555 8 Cl s
137 -0.390434 6 Cl s 172 -0.390158 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157865D+02
MO Center= -2.5D-01, 6.2D-01, -8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.299740 6 Cl s 172 -1.299950 7 Cl s
122 1.293184 5 C s 136 1.044618 6 Cl s
171 1.044786 7 Cl s 138 0.989271 6 Cl s
173 0.989430 7 Cl s 123 -0.758116 5 C px
41 -0.698760 2 N s 139 -0.680973 6 Cl s
center of mass
--------------
x = 0.01247306 y = 0.01608968 z = -0.02780059
moments of inertia (a.u.)
------------------
1733.841272570356 -169.256738036353 346.618714351646
-169.256738036353 1890.837377706303 279.320518181628
346.618714351646 279.320518181628 1521.818525025985
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.031220 -0.026500 -0.026500 0.084220
1 0 1 0 0.142967 0.057311 0.057311 0.028346
1 0 0 1 -0.222608 -0.076031 -0.076031 -0.070547
2 2 0 0 -48.485996 -230.075260 -230.075260 411.664523
2 1 1 0 0.421246 -41.740500 -41.740500 83.902247
2 1 0 1 -0.071119 85.971077 85.971077 -172.013273
2 0 2 0 -47.879365 -191.325392 -191.325392 334.771420
2 0 1 1 1.685328 71.233765 71.233765 -140.782202
2 0 0 2 -49.151285 -284.402710 -284.402710 519.654135
Line search:
step= 1.00 grad=-1.7D-03 hess= 8.4D-04 energy= -1699.141413 mode=accept
new step= 1.00 predicted energy= -1699.141413
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 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 -0.51786870 -1.57636593 2.50639584
2 N 7.0000 -0.80696592 -0.89298311 1.57618618
3 O 8.0000 -1.83525719 -0.42546982 1.19333498
4 O 8.0000 0.43237560 -0.60651919 0.77141132
5 C 6.0000 0.33877803 0.18629215 -0.38088482
6 Cl 17.0000 -0.70134766 -0.53763071 -1.63517276
7 Cl 17.0000 -0.21312538 1.84604758 -0.03473646
8 Cl 17.0000 2.03368849 0.22187541 -0.95094155
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 656.6298950201
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0842195403 0.0283462459 -0.0705465711
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 432.6
Time prior to 1st pass: 432.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1414131303 -2.36D+03 3.61D-06 2.43D-07 440.8
d= 0,ls=0.0,diis 2 -1699.1414129992 1.31D-07 2.52D-06 1.66D-06 449.2
Total DFT energy = -1699.141412999217
One electron energy = -3648.425841229122
Coulomb energy = 1415.354127718151
Exchange-Corr. energy = -122.699594508384
Nuclear repulsion energy = 656.629895020138
Numeric. integr. density = 88.000001668196
Total iterative time = 16.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015953D+02
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015923D+02
MO Center= -6.9D-01, -4.9D-01, -1.6D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.646874 6 Cl s 136 0.407079 6 Cl s
172 0.096783 7 Cl s 171 0.060906 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015923D+02
MO Center= -2.2D-01, 1.8D+00, -7.0D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.646875 7 Cl s 171 0.407079 7 Cl s
137 -0.096784 6 Cl s 136 -0.060906 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.925069D+01
MO Center= 4.3D-01, -6.1D-01, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551308 4 O s 83 0.469694 4 O s
Vector 5 Occ=2.000000D+00 E=-1.923910D+01
MO Center= -1.8D+00, -4.3D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551287 3 O s 56 0.469704 3 O s
Vector 6 Occ=2.000000D+00 E=-1.923623D+01
MO Center= -5.2D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551289 1 O s 2 0.469716 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465287D+01
MO Center= -8.1D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557547 2 N s 29 0.465622 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043494D+01
MO Center= 3.4D-01, 1.9D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563355 5 C s 110 0.463534 5 C s
Vector 9 Occ=2.000000D+00 E=-9.509604D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610136 8 Cl s 208 0.497732 8 Cl s
207 -0.326968 8 Cl s 206 -0.121798 8 Cl s
210 0.060550 8 Cl s 227 0.045259 8 Cl s
123 -0.042353 5 C px 122 0.036972 5 C s
157 -0.033362 6 Cl s 192 -0.033363 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.506930D+00
MO Center= -6.3D-01, -1.7D-01, -1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.561532 6 Cl s 138 0.458020 6 Cl s
137 -0.300896 6 Cl s 174 -0.238801 7 Cl s
173 -0.194712 7 Cl s 172 0.127927 7 Cl s
136 -0.112086 6 Cl s 140 0.055682 6 Cl s
171 0.047655 7 Cl s 192 -0.031790 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.506930D+00
MO Center= -2.9D-01, 1.5D+00, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.561470 7 Cl s 173 0.458042 7 Cl s
172 -0.300898 7 Cl s 139 0.238655 6 Cl s
138 0.194762 6 Cl s 137 -0.127932 6 Cl s
171 -0.112086 7 Cl s 122 0.065138 5 C s
175 0.056109 7 Cl s 136 -0.047655 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.275235D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.167927 8 Cl px 214 -0.395547 8 Cl pz
215 0.315839 8 Cl px 217 -0.106968 8 Cl pz
218 0.050379 8 Cl px 213 0.026349 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.272330D+00
MO Center= -6.0D-01, -5.5D-02, -1.3D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.774748 6 Cl pz 142 0.633960 6 Cl px
178 0.517512 7 Cl py 143 0.459335 6 Cl py
147 0.209510 6 Cl pz 145 0.171438 6 Cl px
177 -0.166070 7 Cl px 181 0.139945 7 Cl py
146 0.124213 6 Cl py 179 0.112466 7 Cl pz
Vector 14 Occ=2.000000D+00 E=-7.272329D+00
MO Center= -3.1D-01, 1.4D+00, -3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.027000 7 Cl py 144 -0.390411 6 Cl pz
177 -0.329512 7 Cl px 142 -0.319443 6 Cl px
181 0.277726 7 Cl py 143 -0.231490 6 Cl py
179 0.223219 7 Cl pz 147 -0.105578 6 Cl pz
180 -0.089105 7 Cl px 145 -0.086382 6 Cl px
Vector 15 Occ=2.000000D+00 E=-7.263838D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.951961 8 Cl pz 213 -0.708488 8 Cl py
212 0.338383 8 Cl px 217 0.257336 8 Cl pz
216 -0.191519 8 Cl py 215 0.091470 8 Cl px
220 0.040193 8 Cl pz 219 -0.029916 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.263628D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009974 8 Cl py 214 0.678127 8 Cl pz
216 0.273014 8 Cl py 212 0.206879 8 Cl px
217 0.183310 8 Cl pz 215 0.055923 8 Cl px
219 0.042638 8 Cl py 220 0.028629 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.261251D+00
MO Center= -6.2D-01, -1.2D-01, -1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.785299 6 Cl py 144 -0.731089 6 Cl pz
179 0.485843 7 Cl pz 142 0.324456 6 Cl px
146 0.212282 6 Cl py 147 -0.197629 6 Cl pz
178 -0.138965 7 Cl py 182 0.131333 7 Cl pz
177 -0.104012 7 Cl px 145 0.087707 6 Cl px
Vector 18 Occ=2.000000D+00 E=-7.261250D+00
MO Center= -3.0D-01, 1.4D+00, -3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.055679 7 Cl pz 143 -0.361554 6 Cl py
144 0.336444 6 Cl pz 178 -0.301833 7 Cl py
182 0.285372 7 Cl pz 177 -0.225597 7 Cl px
142 -0.149187 6 Cl px 146 -0.097736 6 Cl py
147 0.090948 6 Cl pz 181 -0.081592 7 Cl py
Vector 19 Occ=2.000000D+00 E=-7.261032D+00
MO Center= -6.5D-01, -2.9D-01, -1.5D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.892985 6 Cl px 143 -0.676034 6 Cl py
177 -0.372336 7 Cl px 144 -0.329893 6 Cl pz
145 0.241391 6 Cl px 146 -0.182744 6 Cl py
179 -0.107259 7 Cl pz 180 -0.100650 7 Cl px
178 -0.096165 7 Cl py 147 -0.089177 6 Cl pz
Vector 20 Occ=2.000000D+00 E=-7.261031D+00
MO Center= -2.6D-01, 1.6D+00, -2.0D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.089047 7 Cl px 179 0.313191 7 Cl pz
142 0.305395 6 Cl px 180 0.294390 7 Cl px
178 0.281361 7 Cl py 143 -0.231028 6 Cl py
144 -0.112910 6 Cl pz 182 0.084662 7 Cl pz
145 0.082553 6 Cl px 181 0.076058 7 Cl py
Vector 21 Occ=2.000000D+00 E=-1.333041D+00
MO Center= -9.2D-01, -9.2D-01, 1.7D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420888 2 N s 6 0.259636 1 O s
60 0.260367 3 O s 10 0.175908 1 O s
64 0.174053 3 O s 29 -0.146621 2 N s
41 0.121230 2 N s 37 0.117562 2 N s
87 0.114339 4 O s 91 0.110571 4 O s
Vector 22 Occ=2.000000D+00 E=-1.164619D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356782 1 O s 60 -0.355697 3 O s
64 -0.267380 3 O s 10 0.263486 1 O s
34 0.136147 2 N px 36 0.135729 2 N pz
2 -0.123177 1 O s 56 0.123039 3 O s
35 -0.118961 2 N py 30 0.098038 2 N px
Vector 23 Occ=2.000000D+00 E=-1.131521D+00
MO Center= 1.9D-01, -4.6D-01, 6.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.470953 4 O s 91 0.409045 4 O s
114 0.216373 5 C s 83 -0.164142 4 O s
60 -0.112734 3 O s 82 -0.102565 4 O s
95 -0.100819 4 O s 122 -0.099542 5 C s
6 -0.094645 1 O s 34 0.081521 2 N px
Vector 24 Occ=2.000000D+00 E=-9.483798D-01
MO Center= 3.0D-01, 2.6D-01, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.539185 5 C s 123 -0.287517 5 C px
157 -0.278830 6 Cl s 192 -0.278837 7 Cl s
210 -0.262373 8 Cl s 140 -0.260108 6 Cl s
175 -0.260094 7 Cl s 114 -0.257960 5 C s
141 -0.252494 6 Cl s 176 -0.252485 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.684753D-01
MO Center= 9.8D-01, 3.3D-01, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.483135 8 Cl s 211 0.433992 8 Cl s
209 -0.315337 8 Cl s 140 -0.256581 6 Cl s
175 -0.256485 7 Cl s 141 -0.232175 6 Cl s
176 -0.232089 7 Cl s 208 -0.170209 8 Cl s
139 0.167905 6 Cl s 174 0.167842 7 Cl s
Vector 26 Occ=2.000000D+00 E=-8.663018D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.430633 6 Cl s 175 -0.430700 7 Cl s
141 0.389807 6 Cl s 176 -0.389869 7 Cl s
139 -0.281535 6 Cl s 174 0.281579 7 Cl s
138 -0.152049 6 Cl s 173 0.152073 7 Cl s
157 -0.107844 6 Cl s 192 0.107820 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.590560D-01
MO Center= -2.1D-02, -5.4D-01, 8.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247227 2 N s 33 0.243642 2 N s
210 0.212205 8 Cl s 122 -0.210598 5 C s
211 0.201514 8 Cl s 6 -0.191420 1 O s
10 -0.189654 1 O s 64 -0.182752 3 O s
90 0.170975 4 O pz 114 -0.168157 5 C s
Vector 28 Occ=2.000000D+00 E=-6.501501D-01
MO Center= -9.0D-01, -6.3D-01, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312856 3 O s 60 0.282831 3 O s
33 -0.269008 2 N s 10 0.253370 1 O s
6 0.218445 1 O s 37 -0.201951 2 N s
114 -0.191323 5 C s 61 -0.133767 3 O px
118 -0.129761 5 C s 34 0.113632 2 N px
Vector 29 Occ=2.000000D+00 E=-6.209158D-01
MO Center= -8.5D-01, -8.8D-01, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.276461 2 N py 36 0.185511 2 N pz
31 0.182647 2 N py 39 0.161675 2 N py
62 0.148918 3 O py 8 0.147516 1 O py
32 0.122560 2 N pz 40 0.108485 2 N pz
66 0.108587 3 O py 12 0.104531 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085947D-01
MO Center= -2.2D-01, -7.1D-02, 1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.476948 5 C s 114 -0.258998 5 C s
118 -0.236353 5 C s 141 0.212943 6 Cl s
176 0.212918 7 Cl s 140 0.196114 6 Cl s
175 0.196089 7 Cl s 87 0.160051 4 O s
91 0.155650 4 O s 157 -0.152898 6 Cl s
Vector 31 Occ=2.000000D+00 E=-5.903409D-01
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.295740 1 O s 64 -0.275602 3 O s
6 0.224461 1 O s 60 -0.208833 3 O s
61 0.203603 3 O px 9 0.184403 1 O pz
122 -0.174629 5 C s 36 -0.148487 2 N pz
57 0.143413 3 O px 34 -0.141779 2 N px
Vector 32 Occ=2.000000D+00 E=-5.307477D-01
MO Center= 8.0D-01, -1.0D-01, -9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253314 8 Cl px 211 0.223879 8 Cl s
122 -0.187578 5 C s 115 -0.181553 5 C px
210 0.168680 8 Cl s 212 -0.169076 8 Cl px
117 0.147026 5 C pz 88 -0.139104 4 O px
91 -0.132019 4 O s 119 -0.128136 5 C px
Vector 33 Occ=2.000000D+00 E=-5.261584D-01
MO Center= -8.3D-02, 2.6D-01, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.208043 5 C py 187 -0.206834 7 Cl py
141 0.176646 6 Cl s 176 -0.176655 7 Cl s
151 -0.168929 6 Cl px 153 -0.163716 6 Cl pz
117 0.139711 5 C pz 140 0.138242 6 Cl s
175 -0.138248 7 Cl s 178 0.137476 7 Cl py
Vector 34 Occ=2.000000D+00 E=-4.856038D-01
MO Center= 9.8D-02, -1.0D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.282111 5 C s 91 -0.217832 4 O s
123 -0.193539 5 C px 87 -0.185471 4 O s
115 0.177113 5 C px 221 -0.166889 8 Cl px
152 -0.150615 6 Cl py 157 -0.149865 6 Cl s
192 -0.149863 7 Cl s 187 0.139583 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.090552D-01
MO Center= -6.0D-03, -3.8D-01, 5.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.234791 4 O px 92 0.208048 4 O px
7 0.167186 1 O px 84 0.161366 4 O px
223 0.160444 8 Cl pz 11 0.147259 1 O px
61 0.143102 3 O px 186 -0.130761 7 Cl px
222 -0.128916 8 Cl py 122 0.116588 5 C s
Vector 36 Occ=2.000000D+00 E=-4.000348D-01
MO Center= 2.0D-01, -2.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.244048 4 O py 93 0.222938 4 O py
151 0.178628 6 Cl px 85 0.168239 4 O py
90 0.163834 4 O pz 222 -0.153445 8 Cl py
94 0.149661 4 O pz 186 -0.149989 7 Cl px
188 0.146280 7 Cl pz 8 -0.133295 1 O py
Vector 37 Occ=2.000000D+00 E=-3.939481D-01
MO Center= -1.0D+00, -7.4D-01, 1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.265009 3 O py 66 0.230771 3 O py
8 -0.207443 1 O py 58 0.181602 3 O py
12 -0.178155 1 O py 63 0.177790 3 O pz
67 0.154821 3 O pz 4 -0.142191 1 O py
9 -0.139186 1 O pz 89 -0.129911 4 O py
Vector 38 Occ=2.000000D+00 E=-3.819058D-01
MO Center= -6.3D-01, -2.0D-01, 5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.242425 1 O px 11 0.207950 1 O px
152 -0.199040 6 Cl py 186 0.187437 7 Cl px
188 0.184418 7 Cl pz 63 0.169703 3 O pz
3 0.167378 1 O px 151 0.157674 6 Cl px
67 0.148318 3 O pz 122 0.135481 5 C s
Vector 39 Occ=2.000000D+00 E=-3.727315D-01
MO Center= -2.8D-01, -1.6D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.254941 7 Cl pz 7 0.241818 1 O px
11 0.214206 1 O px 152 0.199736 6 Cl py
153 -0.194841 6 Cl pz 3 0.165865 1 O px
179 0.158663 7 Cl pz 191 -0.158079 7 Cl pz
143 -0.124465 6 Cl py 155 0.124918 6 Cl py
Vector 40 Occ=2.000000D+00 E=-3.704740D-01
MO Center= 6.3D-01, 1.7D-01, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.292748 8 Cl py 153 0.236447 6 Cl pz
187 0.232184 7 Cl py 223 0.196533 8 Cl pz
225 0.183457 8 Cl py 213 -0.182184 8 Cl py
144 -0.150574 6 Cl pz 178 -0.148736 7 Cl py
219 0.137886 8 Cl py 156 0.133964 6 Cl pz
Vector 41 Occ=2.000000D+00 E=-3.586401D-01
MO Center= 5.8D-02, 6.7D-03, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.283088 8 Cl pz 63 0.192412 3 O pz
186 -0.192369 7 Cl px 222 -0.177396 8 Cl py
151 -0.175483 6 Cl px 214 -0.175390 8 Cl pz
67 0.172953 3 O pz 226 0.172110 8 Cl pz
88 -0.152120 4 O px 61 -0.142208 3 O px
Vector 42 Occ=2.000000D+00 E=-3.421495D-01
MO Center= 6.7D-01, 3.4D-01, -7.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.267700 8 Cl pz 151 0.236017 6 Cl px
186 0.233425 7 Cl px 222 -0.223845 8 Cl py
221 0.215213 8 Cl px 226 0.179730 8 Cl pz
122 0.164330 5 C s 188 -0.164128 7 Cl pz
214 -0.164446 8 Cl pz 153 -0.155535 6 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.401895D-01
MO Center= -1.6D-01, 4.6D-01, -6.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.380710 7 Cl pz 152 0.336726 6 Cl py
191 0.249193 7 Cl pz 179 -0.233016 7 Cl pz
155 0.219954 6 Cl py 143 -0.205759 6 Cl py
185 0.176909 7 Cl pz 153 -0.172483 6 Cl pz
149 0.156113 6 Cl py 222 0.149706 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.286852D-01
MO Center= 3.2D-01, 5.0D-01, -8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.335143 7 Cl px 222 -0.282565 8 Cl py
151 -0.274758 6 Cl px 189 0.228696 7 Cl px
177 -0.203981 7 Cl px 152 0.199251 6 Cl py
225 -0.191979 8 Cl py 223 -0.189724 8 Cl pz
154 -0.187395 6 Cl px 213 0.171687 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.144868D-01
MO Center= -9.4D-01, -9.0D-01, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.365144 2 N py 35 0.316951 2 N py
157 -0.269251 6 Cl s 192 0.269044 7 Cl s
40 0.245097 2 N pz 66 -0.243076 3 O py
12 -0.240857 1 O py 124 -0.222055 5 C py
36 0.212766 2 N pz 31 0.210642 2 N py
Vector 46 Occ=0.000000D+00 E=-7.497363D-02
MO Center= 7.3D-01, -1.2D-01, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.740420 5 C s 227 -1.703055 8 Cl s
123 0.897337 5 C px 41 0.832039 2 N s
228 0.539239 8 Cl px 118 0.527173 5 C s
125 -0.478452 5 C pz 37 0.468982 2 N s
224 0.400905 8 Cl px 114 0.325558 5 C s
Vector 47 Occ=0.000000D+00 E=-6.784335D-02
MO Center= -2.8D-01, 2.8D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.300487 5 C s 157 -1.955428 6 Cl s
192 -1.955618 7 Cl s 41 -1.043395 2 N s
123 -0.941683 5 C px 118 0.714398 5 C s
194 0.589460 7 Cl py 124 0.460477 5 C py
160 -0.434988 6 Cl pz 125 -0.398378 5 C pz
Vector 48 Occ=0.000000D+00 E=-1.551777D-02
MO Center= -2.1D-01, 5.1D-01, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.322007 6 Cl s 192 -1.320867 7 Cl s
124 0.849125 5 C py 194 0.606233 7 Cl py
125 0.569897 5 C pz 160 0.485126 6 Cl pz
120 0.468123 5 C py 158 0.433980 6 Cl px
190 0.320925 7 Cl py 121 0.314215 5 C pz
Vector 49 Occ=0.000000D+00 E=-1.180749D-02
MO Center= 2.0D-01, 1.3D-02, -8.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.739619 5 C s 157 -1.414098 6 Cl s
192 -1.414587 7 Cl s 123 -1.351060 5 C px
227 1.271830 8 Cl s 194 0.718590 7 Cl py
95 -0.663162 4 O s 160 -0.654479 6 Cl pz
14 -0.611456 1 O s 41 0.600779 2 N s
Vector 50 Occ=0.000000D+00 E= 1.116730D-02
MO Center= 7.7D-01, 2.4D-01, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.531269 8 Cl s 122 -3.811260 5 C s
123 -3.556725 5 C px 41 -2.373538 2 N s
228 -1.548106 8 Cl px 68 0.959134 3 O s
157 -0.962119 6 Cl s 192 -0.962205 7 Cl s
125 0.935909 5 C pz 14 0.816856 1 O s
Vector 51 Occ=0.000000D+00 E= 3.694147D-02
MO Center= 3.9D-01, 6.4D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.922846 2 N s 122 2.102957 5 C s
14 -2.068316 1 O s 157 -1.372360 6 Cl s
192 -1.371807 7 Cl s 125 -1.088067 5 C pz
68 -0.956467 3 O s 124 0.865366 5 C py
44 0.842389 2 N pz 228 -0.785642 8 Cl px
Vector 52 Occ=0.000000D+00 E= 3.802110D-02
MO Center= 4.5D-03, 3.3D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.904958 6 Cl s 192 -1.905378 7 Cl s
124 1.374943 5 C py 194 1.237644 7 Cl py
125 0.923023 5 C pz 160 0.902291 6 Cl pz
159 0.730313 6 Cl py 158 0.647112 6 Cl px
195 0.418943 7 Cl pz 190 -0.354402 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.308507D-02
MO Center= 9.0D-03, 3.1D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.969170 5 C s 123 -2.877341 5 C px
157 -2.734838 6 Cl s 192 -2.734954 7 Cl s
14 2.466520 1 O s 227 2.309401 8 Cl s
41 -1.876362 2 N s 44 -1.501489 2 N pz
194 1.355142 7 Cl py 68 -1.250156 3 O s
Vector 54 Occ=0.000000D+00 E= 6.765660D-02
MO Center= -1.6D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.606305 5 C s 125 -3.051176 5 C pz
157 -2.565936 6 Cl s 192 -2.566591 7 Cl s
124 2.170810 5 C py 14 1.654625 1 O s
227 -1.493040 8 Cl s 44 -1.459763 2 N pz
159 -1.323242 6 Cl py 195 1.250669 7 Cl pz
Vector 55 Occ=0.000000D+00 E= 7.391926D-02
MO Center= 3.7D-01, 3.0D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.111514 5 C py 157 2.763822 6 Cl s
192 -2.762747 7 Cl s 125 2.089576 5 C pz
229 -0.943260 8 Cl py 158 0.805569 6 Cl px
193 -0.785444 7 Cl px 123 0.637821 5 C px
230 -0.633320 8 Cl pz 195 0.519190 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.536607D-02
MO Center= 6.3D-01, -5.9D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.618658 5 C s 157 -3.152313 6 Cl s
192 -3.152472 7 Cl s 123 -2.700385 5 C px
68 -1.950357 3 O s 42 -1.745352 2 N px
41 1.465561 2 N s 95 1.075183 4 O s
230 -0.920833 8 Cl pz 14 -0.911143 1 O s
Vector 57 Occ=0.000000D+00 E= 8.424283D-02
MO Center= -5.2D-02, 1.4D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.307887 5 C px 227 -2.864872 8 Cl s
68 -2.792890 3 O s 42 -2.304383 2 N px
95 1.446115 4 O s 41 1.374775 2 N s
125 -1.327881 5 C pz 228 1.296641 8 Cl px
14 1.216122 1 O s 122 1.007294 5 C s
Vector 58 Occ=0.000000D+00 E= 9.059912D-02
MO Center= 4.7D-01, 3.8D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.952313 6 Cl s 192 -1.952204 7 Cl s
124 1.301345 5 C py 125 0.874288 5 C pz
229 0.604412 8 Cl py 154 0.548737 6 Cl px
190 0.519352 7 Cl py 120 0.472806 5 C py
225 -0.443045 8 Cl py 158 -0.436756 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.343110D-02
MO Center= 9.0D-02, 6.2D-01, -9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.056496 5 C s 227 -7.089035 8 Cl s
41 6.554688 2 N s 125 -3.896748 5 C pz
123 3.757878 5 C px 157 -2.158953 6 Cl s
192 -2.158612 7 Cl s 124 1.846229 5 C py
95 -1.835452 4 O s 14 -1.782651 1 O s
Vector 60 Occ=0.000000D+00 E= 1.096014D-01
MO Center= 3.3D-01, 6.3D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.660426 5 C s 157 -11.693416 6 Cl s
192 -11.693815 7 Cl s 123 -8.746409 5 C px
41 -4.328814 2 N s 194 3.805770 7 Cl py
160 -3.276956 6 Cl pz 124 2.504210 5 C py
44 2.133901 2 N pz 159 -1.825526 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.183781D-01
MO Center= 7.0D-01, 4.6D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.896372 8 Cl py 124 1.823482 5 C py
157 1.551274 6 Cl s 192 -1.547460 7 Cl s
193 1.440988 7 Cl px 230 -1.273113 8 Cl pz
125 1.225638 5 C pz 158 -1.167117 6 Cl px
160 0.982745 6 Cl pz 194 0.758329 7 Cl py
Vector 62 Occ=0.000000D+00 E= 1.188122D-01
MO Center= 2.9D-01, 1.7D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.123543 5 C s 227 -11.800544 8 Cl s
157 -10.300995 6 Cl s 192 -10.295745 7 Cl s
125 -5.326891 5 C pz 228 3.797756 8 Cl px
95 -3.564365 4 O s 124 3.310409 5 C py
42 2.626028 2 N px 158 -2.616791 6 Cl px
Vector 63 Occ=0.000000D+00 E= 1.201727D-01
MO Center= -2.8D-01, 5.4D-01, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.833981 5 C py 157 6.070215 6 Cl s
192 -6.071068 7 Cl s 125 4.586174 5 C pz
195 -1.919423 7 Cl pz 159 -1.736368 6 Cl py
160 1.506185 6 Cl pz 193 -1.418078 7 Cl px
123 1.402105 5 C px 158 1.289874 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.261318D-01
MO Center= -3.3D-01, -6.5D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.413296 5 C s 157 -9.081401 6 Cl s
192 -9.090322 7 Cl s 227 -7.199838 8 Cl s
68 -5.797640 3 O s 14 3.796551 1 O s
95 -3.809002 4 O s 44 -3.545827 2 N pz
41 3.329482 2 N s 43 2.829732 2 N py
Vector 65 Occ=0.000000D+00 E= 1.374931D-01
MO Center= -3.7D-01, -3.1D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.466847 6 Cl s 192 -6.465680 7 Cl s
124 5.048591 5 C py 125 3.391828 5 C pz
194 1.785869 7 Cl py 43 -1.740903 2 N py
158 1.709358 6 Cl px 160 1.215465 6 Cl pz
193 -1.209174 7 Cl px 44 -1.167576 2 N pz
Vector 66 Occ=0.000000D+00 E= 1.463392D-01
MO Center= 2.8D-01, 1.5D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.426110 5 C s 157 -9.967223 6 Cl s
192 -9.966010 7 Cl s 227 -6.511791 8 Cl s
41 -4.763211 2 N s 42 -3.709665 2 N px
194 2.953583 7 Cl py 158 -2.313387 6 Cl px
160 -2.208128 6 Cl pz 14 2.120171 1 O s
Vector 67 Occ=0.000000D+00 E= 1.607031D-01
MO Center= -1.1D+00, -2.5D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.349592 5 C px 227 -12.627141 8 Cl s
157 8.495963 6 Cl s 192 8.492795 7 Cl s
122 -7.225977 5 C s 125 -4.286013 5 C pz
41 3.789019 2 N s 160 3.085930 6 Cl pz
95 2.983970 4 O s 194 -2.878453 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.705064D-01
MO Center= -2.9D-01, 2.2D-02, 5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.452754 6 Cl s 192 -5.468063 7 Cl s
194 2.266838 7 Cl py 160 1.835825 6 Cl pz
124 1.306498 5 C py 158 1.115664 6 Cl px
159 0.904909 6 Cl py 125 0.858750 5 C pz
43 0.778769 2 N py 141 -0.743131 6 Cl s
Vector 69 Occ=0.000000D+00 E= 1.724211D-01
MO Center= 4.5D-01, 1.2D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.693809 2 N s 125 -7.119411 5 C pz
124 4.455139 5 C py 157 -2.778975 6 Cl s
192 -2.760811 7 Cl s 230 1.800894 8 Cl pz
195 1.757715 7 Cl pz 44 -1.649115 2 N pz
123 1.571827 5 C px 14 -1.494093 1 O s
Vector 70 Occ=0.000000D+00 E= 1.935312D-01
MO Center= -3.5D-01, -1.4D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 38.235913 5 C s 227 -15.717741 8 Cl s
157 -10.701674 6 Cl s 192 -10.698643 7 Cl s
41 -5.473969 2 N s 125 -5.174717 5 C pz
228 4.340215 8 Cl px 124 3.324116 5 C py
194 1.921689 7 Cl py 159 -1.823484 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.225899D-01
MO Center= -1.1D-01, -3.3D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.073722 5 C s 123 -22.774232 5 C px
157 -18.172206 6 Cl s 192 -18.179473 7 Cl s
227 16.127244 8 Cl s 41 -10.562614 2 N s
194 4.557239 7 Cl py 68 4.143031 3 O s
160 -3.973132 6 Cl pz 44 3.403375 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.418921D-01
MO Center= -8.4D-01, -7.6D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.603600 6 Cl s 192 -6.569718 7 Cl s
124 3.423058 5 C py 125 2.296339 5 C pz
194 1.976611 7 Cl py 160 1.860246 6 Cl pz
16 -1.487477 1 O py 43 1.055126 2 N py
17 -0.998226 1 O pz 70 0.928771 3 O py
Vector 73 Occ=0.000000D+00 E= 2.480544D-01
MO Center= -3.1D-01, -7.0D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 40.687621 5 C s 157 -20.034981 6 Cl s
192 -20.040723 7 Cl s 123 -14.856212 5 C px
41 -8.920849 2 N s 194 5.048312 7 Cl py
160 -4.185665 6 Cl pz 227 4.092732 8 Cl s
42 2.924179 2 N px 124 2.810076 5 C py
Vector 74 Occ=0.000000D+00 E= 2.538339D-01
MO Center= -6.2D-01, -4.6D-01, 8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.114466 6 Cl s 192 -7.115001 7 Cl s
124 6.506174 5 C py 125 4.379226 5 C pz
43 -2.622434 2 N py 70 1.902702 3 O py
44 -1.773684 2 N pz 194 1.551081 7 Cl py
160 1.372733 6 Cl pz 123 1.341110 5 C px
Vector 75 Occ=0.000000D+00 E= 2.549001D-01
MO Center= -3.4D-01, -7.1D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.611948 5 C s 227 -12.752865 8 Cl s
41 -9.575998 2 N s 123 6.699817 5 C px
42 -5.599620 2 N px 14 4.598142 1 O s
228 2.678258 8 Cl px 98 2.229158 4 O pz
95 2.154437 4 O s 69 2.031328 3 O px
Vector 76 Occ=0.000000D+00 E= 2.622439D-01
MO Center= -3.4D-01, -8.5D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 15.018456 8 Cl s 123 -10.992608 5 C px
122 -9.857253 5 C s 125 5.066153 5 C pz
44 -4.362741 2 N pz 228 -3.291859 8 Cl px
43 2.901068 2 N py 14 2.639090 1 O s
68 -2.096701 3 O s 71 1.924647 3 O pz
Vector 77 Occ=0.000000D+00 E= 2.733536D-01
MO Center= -3.7D-01, -4.6D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 12.804274 8 Cl s 123 -10.499581 5 C px
122 -6.986814 5 C s 41 -6.202982 2 N s
95 3.109253 4 O s 228 -2.670030 8 Cl px
14 2.485319 1 O s 157 -1.905373 6 Cl s
192 -1.911020 7 Cl s 71 1.882736 3 O pz
Vector 78 Occ=0.000000D+00 E= 2.955994D-01
MO Center= 4.2D-02, -6.6D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.056508 5 C py 157 6.504511 6 Cl s
192 -6.463292 7 Cl s 125 4.736974 5 C pz
43 2.953586 2 N py 97 -2.880810 4 O py
44 1.978559 2 N pz 98 -1.935406 4 O pz
70 -1.552696 3 O py 123 1.458233 5 C px
Vector 79 Occ=0.000000D+00 E= 3.010894D-01
MO Center= 1.9D-01, -3.4D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 45.426649 5 C s 41 -21.705488 2 N s
157 -18.076051 6 Cl s 192 -18.084051 7 Cl s
123 -10.926803 5 C px 68 5.502560 3 O s
44 5.049285 2 N pz 194 4.463638 7 Cl py
96 -4.267120 4 O px 160 -3.585399 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.136233D-01
MO Center= -3.0D-01, -8.2D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 29.704291 5 C s 157 -12.472999 6 Cl s
192 -12.484915 7 Cl s 123 -6.374131 5 C px
68 -5.647600 3 O s 95 -4.353147 4 O s
41 4.120189 2 N s 14 -3.846153 1 O s
42 -3.763275 2 N px 194 3.230508 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.306073D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.134663 5 C py 125 2.106377 5 C pz
194 -1.136855 7 Cl py 43 -1.014259 2 N py
190 0.975494 7 Cl py 229 -0.977425 8 Cl py
160 -0.874761 6 Cl pz 159 -0.869664 6 Cl py
97 -0.804253 4 O py 156 0.754135 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.321951D-01
MO Center= -8.2D-02, 6.8D-02, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.591863 4 O s 44 4.123656 2 N pz
227 -4.093363 8 Cl s 42 -3.040937 2 N px
14 -2.995424 1 O s 43 -2.145944 2 N py
228 2.137901 8 Cl px 98 -1.789403 4 O pz
125 -1.677246 5 C pz 15 1.648578 1 O px
Vector 83 Occ=0.000000D+00 E= 3.400984D-01
MO Center= -2.3D-01, -1.5D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.155086 5 C s 123 -13.595174 5 C px
227 10.682747 8 Cl s 68 -9.700191 3 O s
157 -9.297394 6 Cl s 192 -9.298459 7 Cl s
125 5.756362 5 C pz 42 -5.271709 2 N px
98 4.248985 4 O pz 95 -3.408226 4 O s
Vector 84 Occ=0.000000D+00 E= 3.643706D-01
MO Center= -3.5D-01, -4.4D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.514697 5 C s 157 -12.406358 6 Cl s
192 -12.406943 7 Cl s 95 -8.534751 4 O s
123 -8.297894 5 C px 14 6.831473 1 O s
41 -6.051710 2 N s 44 -3.334360 2 N pz
194 3.191232 7 Cl py 160 -2.949262 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.755851D-01
MO Center= -3.8D-01, 4.0D-01, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.067694 6 Cl s 192 -1.060287 7 Cl s
155 0.944048 6 Cl py 195 -0.874069 7 Cl pz
190 0.848649 7 Cl py 191 0.784305 7 Cl pz
159 -0.740113 6 Cl py 154 0.549704 6 Cl px
124 0.498077 5 C py 43 0.483149 2 N py
Vector 86 Occ=0.000000D+00 E= 3.972098D-01
MO Center= -1.8D-01, -3.9D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -9.792624 8 Cl s 95 9.467307 4 O s
123 9.216317 5 C px 42 -7.780088 2 N px
68 -7.461241 3 O s 14 5.465934 1 O s
157 2.901720 6 Cl s 192 2.903774 7 Cl s
118 -2.686415 5 C s 228 2.341132 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.012729D-01
MO Center= -2.8D-01, 4.2D-01, -5.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.192217 2 N s 122 -5.096397 5 C s
123 3.870754 5 C px 227 -3.734322 8 Cl s
125 -3.466107 5 C pz 157 2.864927 6 Cl s
192 2.865699 7 Cl s 95 -2.750894 4 O s
96 1.923988 4 O px 190 -1.854768 7 Cl py
Vector 88 Occ=0.000000D+00 E= 4.085650D-01
MO Center= 3.8D-01, 4.4D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.953305 5 C py 190 1.375400 7 Cl py
121 1.310688 5 C pz 154 1.140545 6 Cl px
43 1.115921 2 N py 156 0.974799 6 Cl pz
141 0.945014 6 Cl s 176 -0.945378 7 Cl s
44 0.752625 2 N pz 124 -0.755001 5 C py
Vector 89 Occ=0.000000D+00 E= 4.199416D-01
MO Center= 1.2D+00, 4.1D-02, -4.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -9.462009 8 Cl s 123 8.664404 5 C px
41 4.062664 2 N s 14 3.930337 1 O s
157 3.532522 6 Cl s 192 3.532642 7 Cl s
98 -2.305931 4 O pz 125 -2.188830 5 C pz
44 -1.950655 2 N pz 95 -1.886688 4 O s
Vector 90 Occ=0.000000D+00 E= 4.211142D-01
MO Center= 1.4D-01, 4.4D-01, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.035194 7 Cl px 43 0.951154 2 N py
124 -0.920551 5 C py 154 -0.837299 6 Cl px
225 0.834604 8 Cl py 193 -0.740605 7 Cl px
158 0.692846 6 Cl px 156 0.665769 6 Cl pz
44 0.633276 2 N pz 125 -0.619602 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.255479D-01
MO Center= 8.4D-01, 4.4D-01, -9.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.302660 8 Cl py 229 -1.249538 8 Cl py
193 1.080792 7 Cl px 189 -0.895101 7 Cl px
226 0.874185 8 Cl pz 158 -0.855056 6 Cl px
230 -0.838760 8 Cl pz 154 0.780820 6 Cl px
160 0.638263 6 Cl pz 159 0.571297 6 Cl py
Vector 92 Occ=0.000000D+00 E= 4.256828D-01
MO Center= 5.5D-02, 4.6D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.048463 1 O s 227 4.041852 8 Cl s
122 -3.352355 5 C s 44 -3.255672 2 N pz
95 -3.010288 4 O s 68 -2.553616 3 O s
43 2.210412 2 N py 123 -2.190035 5 C px
121 1.782807 5 C pz 224 -1.544220 8 Cl px
Vector 93 Occ=0.000000D+00 E= 4.315455D-01
MO Center= 3.2D-01, -3.5D-02, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 12.332872 8 Cl s 123 -9.370037 5 C px
14 -8.340858 1 O s 42 7.189751 2 N px
122 -6.362457 5 C s 68 6.270520 3 O s
95 -3.538887 4 O s 43 -2.514070 2 N py
41 2.229564 2 N s 224 -2.217395 8 Cl px
Vector 94 Occ=0.000000D+00 E= 4.357737D-01
MO Center= -1.9D-01, 6.2D-01, -8.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.656441 5 C py 156 -1.345954 6 Cl pz
190 -1.132061 7 Cl py 125 1.107813 5 C pz
195 -1.110896 7 Cl pz 191 1.088993 7 Cl pz
159 -1.010632 6 Cl py 120 -0.925272 5 C py
155 0.748925 6 Cl py 160 0.721655 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.427116D-01
MO Center= 7.4D-01, 1.0D-01, -3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 33.065465 5 C s 157 -12.797765 6 Cl s
192 -12.797381 7 Cl s 95 -8.895300 4 O s
14 7.216153 1 O s 123 -6.777332 5 C px
227 -4.539469 8 Cl s 44 -4.242802 2 N pz
68 -4.229167 3 O s 41 -3.258609 2 N s
Vector 96 Occ=0.000000D+00 E= 4.577745D-01
MO Center= 4.7D-01, 3.6D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.002265 2 N py 70 -0.801918 3 O py
44 0.673035 2 N pz 97 -0.548461 4 O py
71 -0.538914 3 O pz 238 0.434531 8 Cl d 0
157 -0.421300 6 Cl s 192 0.415911 7 Cl s
225 0.404102 8 Cl py 98 -0.367554 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.655571D-01
MO Center= -1.4D-01, -2.6D-01, 4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.351195 1 O s 122 8.607317 5 C s
68 -5.885653 3 O s 41 -5.715268 2 N s
125 5.406035 5 C pz 42 -4.220509 2 N px
123 -4.117256 5 C px 157 -3.556272 6 Cl s
192 -3.554101 7 Cl s 44 -3.138378 2 N pz
Vector 98 Occ=0.000000D+00 E= 4.699236D-01
MO Center= -2.1D-01, 2.3D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 33.311264 5 C s 157 -16.778736 6 Cl s
192 -16.780001 7 Cl s 123 -11.707093 5 C px
68 -7.295357 3 O s 227 5.937250 8 Cl s
41 -4.530915 2 N s 95 -4.230872 4 O s
98 3.955002 4 O pz 194 3.846290 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.786684D-01
MO Center= 5.7D-01, 2.1D-01, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.403779 5 C s 68 -7.024275 3 O s
14 5.766793 1 O s 42 -3.558529 2 N px
227 -3.541454 8 Cl s 44 -3.295886 2 N pz
43 2.941218 2 N py 157 -2.333514 6 Cl s
192 -2.333108 7 Cl s 95 -2.183913 4 O s
Vector 100 Occ=0.000000D+00 E= 4.822308D-01
MO Center= -1.4D-01, 5.5D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.660451 6 Cl pz 225 0.594329 8 Cl py
191 -0.539702 7 Cl pz 195 0.459149 7 Cl pz
203 0.432733 7 Cl d 0 157 0.426688 6 Cl s
192 -0.425680 7 Cl s 190 0.423321 7 Cl py
226 0.397786 8 Cl pz 159 0.356970 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.356685D-01
MO Center= -4.5D-01, 1.7D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.165824 3 O s 123 4.408876 5 C px
227 -4.402872 8 Cl s 14 -4.068791 1 O s
95 4.004814 4 O s 44 2.625296 2 N pz
69 2.001507 3 O px 43 -1.594396 2 N py
157 1.572725 6 Cl s 192 1.576460 7 Cl s
Vector 102 Occ=0.000000D+00 E= 5.393164D-01
MO Center= -1.2D-01, 2.9D-01, -4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.092369 5 C s 123 -14.622009 5 C px
157 -13.714219 6 Cl s 192 -13.709719 7 Cl s
41 -9.986124 2 N s 227 8.647194 8 Cl s
95 -6.695800 4 O s 194 3.264656 7 Cl py
160 -2.991794 6 Cl pz 98 2.860787 4 O pz
Vector 103 Occ=0.000000D+00 E= 5.419938D-01
MO Center= 1.2D-01, 4.0D-01, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.196755 6 Cl s 192 -6.207241 7 Cl s
124 4.249608 5 C py 125 2.854442 5 C pz
120 1.729099 5 C py 160 1.402880 6 Cl pz
194 1.391593 7 Cl py 155 1.322921 6 Cl py
191 1.243850 7 Cl pz 121 1.161427 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.950543D-01
MO Center= 5.7D-01, -1.2D-01, 6.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.890062 5 C s 41 -12.916242 2 N s
157 -7.136678 6 Cl s 192 -7.136188 7 Cl s
98 4.127572 4 O pz 68 4.049346 3 O s
123 -3.984953 5 C px 96 -3.733450 4 O px
44 2.310633 2 N pz 97 -2.006285 4 O py
Vector 105 Occ=0.000000D+00 E= 6.394279D-01
MO Center= 4.1D-01, 4.8D-01, -8.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.075220 7 Cl px 225 -1.055946 8 Cl py
193 -0.834900 7 Cl px 154 -0.812987 6 Cl px
155 0.807111 6 Cl py 229 0.737207 8 Cl py
158 0.726436 6 Cl px 226 -0.708989 8 Cl pz
157 0.641023 6 Cl s 192 -0.641545 7 Cl s
Vector 106 Occ=0.000000D+00 E= 6.472682D-01
MO Center= -1.4D-01, 4.5D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.811847 6 Cl s 192 -3.810793 7 Cl s
124 1.082717 5 C py 190 1.019766 7 Cl py
120 1.012609 5 C py 194 0.997956 7 Cl py
154 0.907279 6 Cl px 160 0.858667 6 Cl pz
156 0.749056 6 Cl pz 125 0.726649 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.669382D-01
MO Center= 5.5D-01, 4.3D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.913605 5 C s 157 -12.716880 6 Cl s
192 -12.715196 7 Cl s 123 -10.307476 5 C px
227 7.768487 8 Cl s 41 -7.410167 2 N s
194 2.980058 7 Cl py 98 2.913277 4 O pz
160 -2.443820 6 Cl pz 95 -2.374960 4 O s
Vector 108 Occ=0.000000D+00 E= 7.001992D-01
MO Center= 2.5D-02, 3.7D-01, -5.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -8.927742 5 C px 227 8.406334 8 Cl s
122 8.156420 5 C s 41 -5.842457 2 N s
157 -5.638024 6 Cl s 192 -5.638263 7 Cl s
125 2.867342 5 C pz 228 -1.530554 8 Cl px
194 1.483750 7 Cl py 14 1.467938 1 O s
Vector 109 Occ=0.000000D+00 E= 7.307272D-01
MO Center= -6.6D-01, -6.8D-01, 1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.379668 6 Cl s 192 -3.380961 7 Cl s
124 2.824125 5 C py 125 1.896226 5 C pz
39 1.655507 2 N py 40 1.111448 2 N pz
43 -1.067026 2 N py 158 0.723987 6 Cl px
44 -0.715780 2 N pz 35 -0.627325 2 N py
Vector 110 Occ=0.000000D+00 E= 7.348334D-01
MO Center= 3.8D-01, -9.3D-02, 2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.636212 8 Cl s 123 -7.674516 5 C px
157 -3.722093 6 Cl s 192 -3.723769 7 Cl s
118 -2.847269 5 C s 14 -2.590097 1 O s
40 2.013556 2 N pz 95 2.017161 4 O s
68 1.761574 3 O s 228 -1.712924 8 Cl px
Vector 111 Occ=0.000000D+00 E= 8.121406D-01
MO Center= 1.9D-01, 1.2D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.564788 5 C py 121 1.721573 5 C pz
141 1.222215 6 Cl s 176 -1.222367 7 Cl s
124 -0.896989 5 C py 157 -0.783313 6 Cl s
192 0.782010 7 Cl s 191 -0.705721 7 Cl pz
225 -0.683722 8 Cl py 155 -0.659340 6 Cl py
Vector 112 Occ=0.000000D+00 E= 8.390501D-01
MO Center= -6.8D-01, -3.6D-01, 7.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.986446 2 N s 68 -5.143655 3 O s
123 4.050189 5 C px 227 -3.852436 8 Cl s
38 -3.084685 2 N px 125 -2.320136 5 C pz
14 -2.143569 1 O s 121 2.032471 5 C pz
122 -1.979768 5 C s 118 1.800049 5 C s
Vector 113 Occ=0.000000D+00 E= 8.690658D-01
MO Center= -6.5D-01, -6.9D-01, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.022165 6 Cl s 192 -4.017387 7 Cl s
124 2.270754 5 C py 125 1.526011 5 C pz
194 0.928477 7 Cl py 120 0.865673 5 C py
160 0.761337 6 Cl pz 97 -0.632354 4 O py
190 0.626101 7 Cl py 158 0.621008 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.836755D-01
MO Center= -5.0D-01, -4.6D-01, 8.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.989356 5 C s 41 -10.614298 2 N s
157 -7.929409 6 Cl s 192 -7.932553 7 Cl s
123 -6.433207 5 C px 37 3.831396 2 N s
44 3.114355 2 N pz 118 -2.790040 5 C s
95 2.377219 4 O s 42 -2.274129 2 N px
Vector 115 Occ=0.000000D+00 E= 9.034637D-01
MO Center= -2.4D-01, -1.5D-01, 3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.562191 5 C s 95 -8.253114 4 O s
157 -7.498451 6 Cl s 192 -7.499824 7 Cl s
123 -4.950801 5 C px 121 4.387854 5 C pz
68 3.434545 3 O s 118 3.435635 5 C s
120 -3.018409 5 C py 91 -2.529280 4 O s
Vector 116 Occ=0.000000D+00 E= 9.123691D-01
MO Center= 2.0D-01, -3.8D-01, 5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.032261 5 C s 118 -4.965671 5 C s
123 -4.455164 5 C px 37 4.262915 2 N s
10 -3.671793 1 O s 14 -3.424646 1 O s
157 -3.378044 6 Cl s 192 -3.373132 7 Cl s
119 -3.294125 5 C px 40 3.169557 2 N pz
Vector 117 Occ=0.000000D+00 E= 9.622095D-01
MO Center= -5.3D-01, -9.1D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.183375 5 C s 95 -5.428213 4 O s
38 2.508894 2 N px 227 -2.267952 8 Cl s
157 -2.047724 6 Cl s 192 -2.045863 7 Cl s
64 1.913461 3 O s 14 1.780650 1 O s
65 1.605323 3 O px 96 1.596015 4 O px
Vector 118 Occ=0.000000D+00 E= 9.782285D-01
MO Center= 2.1D-01, -4.1D-01, 5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.526802 5 C s 157 -5.971133 6 Cl s
192 -5.972556 7 Cl s 41 -3.450456 2 N s
123 -3.239141 5 C px 227 -2.066374 8 Cl s
95 -1.580574 4 O s 194 1.392685 7 Cl py
119 1.321879 5 C px 14 1.242569 1 O s
Vector 119 Occ=0.000000D+00 E= 1.006023D+00
MO Center= -1.0D+00, -7.4D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.712580 5 C py 157 1.543277 6 Cl s
192 -1.544913 7 Cl s 125 1.149418 5 C pz
66 -1.099704 3 O py 12 0.972539 1 O py
70 0.798951 3 O py 67 -0.737841 3 O pz
16 -0.664479 1 O py 13 0.652042 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.016011D+00
MO Center= -1.9D-02, -4.7D-01, 7.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.975652 5 C py 125 1.325310 5 C pz
97 -1.285705 4 O py 157 1.228291 6 Cl s
192 -1.233420 7 Cl s 98 -0.867786 4 O pz
120 0.716063 5 C py 131 0.623717 5 C d -2
93 0.528977 4 O py 121 0.480979 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.027552D+00
MO Center= 1.3D-01, -1.8D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.453001 5 C s 37 -3.705023 2 N s
95 -3.083752 4 O s 14 3.019317 1 O s
157 -2.751666 6 Cl s 192 -2.750030 7 Cl s
10 1.984860 1 O s 98 -1.800778 4 O pz
41 1.693532 2 N s 96 1.620187 4 O px
Vector 122 Occ=0.000000D+00 E= 1.057045D+00
MO Center= -1.7D-01, -6.8D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.159298 1 O py 43 1.092762 2 N py
157 1.050742 6 Cl s 192 -1.050255 7 Cl s
16 -1.012882 1 O py 13 0.780794 1 O pz
44 0.735120 2 N pz 17 -0.678810 1 O pz
141 -0.585071 6 Cl s 176 0.584183 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.063537D+00
MO Center= -5.8D-01, -3.9D-01, 7.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.599337 5 C s 37 6.854255 2 N s
68 -6.688616 3 O s 118 5.057600 5 C s
157 -5.062521 6 Cl s 192 -5.062470 7 Cl s
95 -4.337971 4 O s 64 -3.789989 3 O s
123 -3.277784 5 C px 42 -3.224150 2 N px
Vector 124 Occ=0.000000D+00 E= 1.085726D+00
MO Center= -3.5D-01, -9.8D-01, 1.6D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.010829 2 N s 122 -5.741609 5 C s
37 5.177343 2 N s 118 4.723369 5 C s
95 -4.574663 4 O s 14 -3.835538 1 O s
157 2.685932 6 Cl s 192 2.684104 7 Cl s
10 -2.364733 1 O s 68 -2.214627 3 O s
Vector 125 Occ=0.000000D+00 E= 1.089114D+00
MO Center= -8.9D-01, -6.4D-01, 1.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.858755 5 C s 14 8.798504 1 O s
68 -8.749037 3 O s 157 -5.435214 6 Cl s
192 -5.434688 7 Cl s 38 -5.147157 2 N px
40 -4.598165 2 N pz 64 -4.403022 3 O s
10 4.289345 1 O s 123 -4.300482 5 C px
Vector 126 Occ=0.000000D+00 E= 1.090668D+00
MO Center= -6.5D-01, -5.0D-01, 9.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.247121 2 N py 66 0.966828 3 O py
70 -0.885116 3 O py 44 0.875349 2 N pz
16 -0.855780 1 O py 124 -0.821862 5 C py
12 0.780614 1 O py 141 -0.758034 6 Cl s
176 0.738859 7 Cl s 67 0.660747 3 O pz
Vector 127 Occ=0.000000D+00 E= 1.111343D+00
MO Center= -6.9D-01, 1.6D-01, -2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.609060 6 Cl s 192 -2.600095 7 Cl s
141 -1.751270 6 Cl s 176 1.749103 7 Cl s
140 1.467748 6 Cl s 175 -1.467003 7 Cl s
194 1.203102 7 Cl py 160 1.001085 6 Cl pz
124 0.782643 5 C py 190 -0.732222 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.137505D+00
MO Center= -2.8D-01, -2.9D-01, 5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.481186 5 C s 95 -5.038956 4 O s
118 4.647453 5 C s 37 4.487854 2 N s
157 -4.164323 6 Cl s 192 -4.163920 7 Cl s
14 -3.057060 1 O s 121 2.821222 5 C pz
41 2.758245 2 N s 91 -2.653268 4 O s
Vector 129 Occ=0.000000D+00 E= 1.164033D+00
MO Center= -6.6D-01, -3.5D-01, 7.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.635325 8 Cl s 123 -6.113706 5 C px
42 5.355540 2 N px 95 -5.137365 4 O s
118 4.244232 5 C s 14 -4.141378 1 O s
68 3.134358 3 O s 122 -2.522218 5 C s
211 -2.473469 8 Cl s 157 -2.226503 6 Cl s
Vector 130 Occ=0.000000D+00 E= 1.193497D+00
MO Center= 1.4D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.812665 5 C py 157 2.653282 6 Cl s
192 -2.657302 7 Cl s 125 1.888779 5 C pz
93 1.795168 4 O py 97 -1.672138 4 O py
94 1.204915 4 O pz 43 1.180124 2 N py
98 -1.122596 4 O pz 44 0.792933 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.202700D+00
MO Center= 8.0D-03, 6.0D-02, -9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 7.829736 5 C px 122 -6.046136 5 C s
227 -5.597661 8 Cl s 118 -4.568518 5 C s
157 4.507606 6 Cl s 192 4.507027 7 Cl s
95 2.638754 4 O s 14 -2.566360 1 O s
41 2.520684 2 N s 141 2.426481 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.231529D+00
MO Center= 1.0D+00, -1.8D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.449287 5 C s 41 -6.822793 2 N s
157 -5.683373 6 Cl s 192 -5.684702 7 Cl s
211 -4.723538 8 Cl s 123 -4.277418 5 C px
227 2.744597 8 Cl s 119 2.661711 5 C px
42 -2.463421 2 N px 118 2.355719 5 C s
Vector 133 Occ=0.000000D+00 E= 1.253933D+00
MO Center= -8.1D-02, 2.5D-01, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.276168 6 Cl s 176 -4.275847 7 Cl s
120 4.189801 5 C py 121 2.812682 5 C pz
157 -2.508163 6 Cl s 192 2.504105 7 Cl s
124 -2.035540 5 C py 190 1.554746 7 Cl py
125 -1.365937 5 C pz 140 -1.256471 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.275699D+00
MO Center= 2.5D-01, -9.9D-02, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.341200 5 C s 211 3.563531 8 Cl s
157 -3.406461 6 Cl s 192 -3.405922 7 Cl s
95 -3.173567 4 O s 119 -2.755616 5 C px
38 2.635673 2 N px 121 2.297866 5 C pz
41 -2.202081 2 N s 91 -2.112705 4 O s
Vector 135 Occ=0.000000D+00 E= 1.307399D+00
MO Center= 1.0D-01, -4.3D-02, 3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.139169 5 C s 157 -6.800844 6 Cl s
192 -6.801416 7 Cl s 14 6.122934 1 O s
41 -5.957236 2 N s 123 -4.840581 5 C px
68 -4.325460 3 O s 119 -3.862376 5 C px
141 -3.791953 6 Cl s 176 -3.793180 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.396461D+00
MO Center= -2.3D-01, -8.4D-01, 1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.361182 5 C s 37 -4.312564 2 N s
118 3.461933 5 C s 157 -3.186490 6 Cl s
192 -3.186439 7 Cl s 121 2.580892 5 C pz
98 2.187971 4 O pz 40 2.160821 2 N pz
120 -1.879249 5 C py 41 -1.869719 2 N s
Vector 137 Occ=0.000000D+00 E= 1.455363D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.587980 3 O d 0 192 0.541653 7 Cl s
157 -0.534677 6 Cl s 23 0.511869 1 O d -2
26 -0.359698 1 O d 1 120 0.352017 5 C py
81 0.296878 3 O d 2 78 0.291730 3 O d -1
141 0.268843 6 Cl s 176 -0.267698 7 Cl s
Vector 138 Occ=0.000000D+00 E= 1.470039D+00
MO Center= -5.5D-01, -4.1D-01, 7.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.078071 5 C s 41 -3.935323 2 N s
157 -3.860376 6 Cl s 192 -3.857985 7 Cl s
123 -2.831725 5 C px 10 1.821054 1 O s
37 -1.634067 2 N s 119 -1.590735 5 C px
68 1.167561 3 O s 98 1.068354 4 O pz
Vector 139 Occ=0.000000D+00 E= 1.499777D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.415595 5 C s 41 6.200165 2 N s
68 -5.206645 3 O s 14 -4.417546 1 O s
64 4.429807 3 O s 10 4.122402 1 O s
37 -3.915242 2 N s 95 3.237760 4 O s
42 -1.984019 2 N px 157 1.890660 6 Cl s
Vector 140 Occ=0.000000D+00 E= 1.506967D+00
MO Center= -6.0D-01, -8.1D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.342767 5 C py 157 1.314138 6 Cl s
192 -1.314346 7 Cl s 141 1.071965 6 Cl s
176 -1.071300 7 Cl s 124 1.041620 5 C py
121 0.902296 5 C pz 125 0.698853 5 C pz
190 0.585152 7 Cl py 97 -0.564993 4 O py
Vector 141 Occ=0.000000D+00 E= 1.607916D+00
MO Center= -3.2D-01, -8.0D-01, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.465929 4 O s 68 -3.588794 3 O s
123 3.321639 5 C px 42 -3.050551 2 N px
14 2.717883 1 O s 227 -2.646182 8 Cl s
91 -2.602596 4 O s 122 -2.545730 5 C s
37 1.993431 2 N s 157 1.969695 6 Cl s
Vector 142 Occ=0.000000D+00 E= 1.632467D+00
MO Center= -9.1D-01, -8.0D-01, 1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.229708 1 O s 68 -7.499190 3 O s
122 6.130332 5 C s 95 -5.548480 4 O s
44 -4.006853 2 N pz 43 3.169731 2 N py
64 3.072437 3 O s 42 -2.347081 2 N px
157 -2.095814 6 Cl s 192 -2.095950 7 Cl s
Vector 143 Occ=0.000000D+00 E= 1.711195D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.351486 1 O s 64 -4.143683 3 O s
68 3.175341 3 O s 40 -3.126629 2 N pz
38 -2.680403 2 N px 39 2.647217 2 N py
41 -2.463443 2 N s 122 1.848197 5 C s
14 -1.544726 1 O s 123 -1.542841 5 C px
Vector 144 Occ=0.000000D+00 E= 1.726320D+00
MO Center= -5.2D-01, -5.2D-01, 9.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.236023 1 O s 122 -3.930844 5 C s
38 -2.730852 2 N px 40 -2.599873 2 N pz
64 -2.598745 3 O s 39 2.303647 2 N py
41 1.887301 2 N s 157 1.853460 6 Cl s
192 1.854376 7 Cl s 37 -1.742896 2 N s
Vector 145 Occ=0.000000D+00 E= 1.790922D+00
MO Center= -5.0D-01, -8.0D-01, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.117533 5 C s 91 -4.521907 4 O s
118 3.889686 5 C s 95 -3.249063 4 O s
38 2.928319 2 N px 157 -2.864095 6 Cl s
192 -2.866802 7 Cl s 37 -2.779387 2 N s
14 2.452763 1 O s 121 2.290316 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.811298D+00
MO Center= 1.6D-01, -4.4D-01, 6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.092946 4 O py 120 -0.981694 5 C py
124 0.846601 5 C py 133 -0.764072 5 C d 0
94 0.729019 4 O pz 157 0.672815 6 Cl s
121 -0.668158 5 C pz 192 -0.657465 7 Cl s
106 -0.584283 4 O d 0 125 0.572638 5 C pz
Vector 147 Occ=0.000000D+00 E= 1.841805D+00
MO Center= -4.8D-01, -8.6D-01, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.316959 5 C s 37 4.112986 2 N s
41 -3.922161 2 N s 157 -2.861228 6 Cl s
192 -2.863254 7 Cl s 123 -2.125884 5 C px
10 -1.942015 1 O s 14 1.828724 1 O s
64 -1.501138 3 O s 42 -1.284306 2 N px
Vector 148 Occ=0.000000D+00 E= 1.859452D+00
MO Center= -4.4D-01, -6.2D-01, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 0.920737 6 Cl s 124 0.912512 5 C py
192 -0.915684 7 Cl s 39 0.904943 2 N py
125 0.611670 5 C pz 40 0.606936 2 N pz
106 -0.573475 4 O d 0 66 -0.510565 3 O py
104 0.504598 4 O d -2 77 -0.498236 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.067379D+00
MO Center= -7.1D-01, -8.8D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.654638 2 N d 0 50 -0.603642 2 N d -2
12 -0.581313 1 O py 39 0.537629 2 N py
124 0.522093 5 C py 25 0.481965 1 O d 0
79 -0.483585 3 O d 0 157 0.476402 6 Cl s
192 -0.474309 7 Cl s 27 0.455983 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.140514D+00
MO Center= 3.3D-01, -4.0D-01, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.831747 5 C s 95 -2.803164 4 O s
118 2.640432 5 C s 94 2.621711 4 O pz
157 -2.241382 6 Cl s 192 -2.242031 7 Cl s
41 2.103170 2 N s 121 2.051688 5 C pz
38 -1.651401 2 N px 93 -1.637511 4 O py
Vector 151 Occ=0.000000D+00 E= 2.224933D+00
MO Center= 1.0D+00, 3.7D-01, -8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.348972 8 Cl py 219 1.240911 8 Cl py
225 0.929270 8 Cl py 223 -0.905562 8 Cl pz
186 0.854823 7 Cl px 151 -0.843776 6 Cl px
220 0.833019 8 Cl pz 183 -0.772897 7 Cl px
148 0.753102 6 Cl px 189 -0.637468 7 Cl px
Vector 152 Occ=0.000000D+00 E= 2.227820D+00
MO Center= -4.1D-01, 4.7D-01, -5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.352268 6 Cl py 149 -1.217832 6 Cl py
188 1.130606 7 Cl pz 185 -1.030174 7 Cl pz
155 -0.889833 6 Cl py 191 -0.756759 7 Cl pz
186 0.666122 7 Cl px 183 -0.629455 7 Cl px
157 -0.565598 6 Cl s 192 0.567385 7 Cl s
Vector 153 Occ=0.000000D+00 E= 2.241158D+00
MO Center= 5.0D-01, 2.7D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.584390 5 C s 41 -2.964005 2 N s
37 2.513158 2 N s 91 -2.478333 4 O s
157 -2.193538 6 Cl s 192 -2.193097 7 Cl s
227 -2.111989 8 Cl s 68 1.791290 3 O s
38 1.568600 2 N px 92 1.420536 4 O px
Vector 154 Occ=0.000000D+00 E= 2.254875D+00
MO Center= 5.9D-01, 5.1D-02, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.427133 4 O s 122 -3.355067 5 C s
37 -2.657929 2 N s 95 1.594515 4 O s
41 1.457829 2 N s 92 -1.394452 4 O px
118 -1.317546 5 C s 38 -1.205299 2 N px
14 -1.163530 1 O s 223 -1.055149 8 Cl pz
Vector 155 Occ=0.000000D+00 E= 2.256554D+00
MO Center= -6.3D-01, -4.6D-01, 8.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.733444 2 N d 2 52 0.728562 2 N d 0
25 0.668472 1 O d 0 50 0.646107 2 N d -2
53 -0.644830 2 N d 1 77 0.636963 3 O d -2
66 0.595916 3 O py 12 -0.547875 1 O py
80 -0.489619 3 O d 1 67 0.399729 3 O pz
Vector 156 Occ=0.000000D+00 E= 2.262681D+00
MO Center= 1.6D-01, 2.7D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.737150 5 C s 157 -3.783705 6 Cl s
192 -3.783967 7 Cl s 91 -3.222398 4 O s
37 2.850939 2 N s 123 -2.489128 5 C px
95 -1.683338 4 O s 118 1.470158 5 C s
92 1.340284 4 O px 41 -1.208117 2 N s
Vector 157 Occ=0.000000D+00 E= 2.277934D+00
MO Center= 5.7D-01, 4.0D-01, -7.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.690785 6 Cl px 222 -0.678153 8 Cl py
186 -0.638306 7 Cl px 219 0.623486 8 Cl py
148 -0.619533 6 Cl px 183 0.576322 7 Cl px
223 -0.455485 8 Cl pz 220 0.418766 8 Cl pz
165 0.360937 6 Cl d 2 231 0.349881 8 Cl d -2
Vector 158 Occ=0.000000D+00 E= 2.305859D+00
MO Center= -2.0D-01, 4.2D-01, -5.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.397146 5 C s 227 -2.656490 8 Cl s
37 2.461103 2 N s 91 -2.022368 4 O s
123 1.889241 5 C px 64 -1.608170 3 O s
118 1.014266 5 C s 125 -0.946588 5 C pz
186 0.823296 7 Cl px 92 0.749687 4 O px
Vector 159 Occ=0.000000D+00 E= 2.342353D+00
MO Center= 5.6D-01, 4.4D-01, -8.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.570780 8 Cl d 0 153 0.507161 6 Cl pz
187 0.429465 7 Cl py 164 -0.417391 6 Cl d 1
150 -0.406622 6 Cl pz 120 0.387654 5 C py
238 -0.374638 8 Cl d 0 199 0.348553 7 Cl d 1
196 0.344484 7 Cl d -2 235 0.341506 8 Cl d 2
Vector 160 Occ=0.000000D+00 E= 2.347325D+00
MO Center= -1.3D-01, 5.9D-01, -8.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.891899 6 Cl pz 187 0.867219 7 Cl py
150 -0.712072 6 Cl pz 120 0.682352 5 C py
184 -0.682227 7 Cl py 161 0.504490 6 Cl d -2
141 0.461726 6 Cl s 176 -0.461878 7 Cl s
121 0.457565 5 C pz 156 -0.416514 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.353511D+00
MO Center= 1.0D+00, 3.1D-01, -7.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.870825 5 C s 123 -1.716991 5 C px
157 -1.678952 6 Cl s 192 -1.679242 7 Cl s
64 -1.062950 3 O s 227 0.944207 8 Cl s
37 0.792932 2 N s 232 -0.671291 8 Cl d -1
41 -0.647635 2 N s 38 -0.566587 2 N px
Vector 162 Occ=0.000000D+00 E= 2.363740D+00
MO Center= 2.9D-01, 4.0D-01, -6.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.228277 5 C s 38 -1.045120 2 N px
188 -0.822236 7 Cl pz 10 0.810323 1 O s
95 -0.809357 4 O s 64 -0.790885 3 O s
94 0.788849 4 O pz 152 0.769151 6 Cl py
227 -0.761829 8 Cl s 185 0.703628 7 Cl pz
Vector 163 Occ=0.000000D+00 E= 2.368016D+00
MO Center= -7.1D-02, 5.3D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.165835 6 Cl s 192 1.165620 7 Cl s
153 1.091105 6 Cl pz 187 1.046707 7 Cl py
124 -0.838362 5 C py 150 -0.835562 6 Cl pz
184 -0.767813 7 Cl py 120 0.619295 5 C py
125 -0.562635 5 C pz 141 0.552113 6 Cl s
Vector 164 Occ=0.000000D+00 E= 2.381163D+00
MO Center= 3.9D-02, 1.2D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.243192 5 C s 64 2.186936 3 O s
41 -2.026417 2 N s 37 -2.008456 2 N s
157 -1.765476 6 Cl s 192 -1.766505 7 Cl s
38 1.551262 2 N px 123 -1.475638 5 C px
10 1.352048 1 O s 95 -1.160403 4 O s
Vector 165 Occ=0.000000D+00 E= 2.406463D+00
MO Center= 2.5D-01, 3.2D-01, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.129246 6 Cl s 192 -1.131117 7 Cl s
124 0.927914 5 C py 188 -0.768202 7 Cl pz
152 -0.726534 6 Cl py 151 -0.630250 6 Cl px
125 0.622979 5 C pz 185 0.598341 7 Cl pz
149 0.533452 6 Cl py 141 -0.492255 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.439789D+00
MO Center= -1.5D-01, 1.9D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.361332 5 C s 157 -6.887838 6 Cl s
192 -6.886703 7 Cl s 123 -5.946298 5 C px
41 -5.627881 2 N s 37 3.856362 2 N s
227 2.680296 8 Cl s 64 -2.593315 3 O s
95 -2.088997 4 O s 91 -1.936273 4 O s
Vector 167 Occ=0.000000D+00 E= 2.460902D+00
MO Center= 3.7D-01, 3.6D-01, -6.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.858932 8 Cl s 123 -3.539328 5 C px
41 -2.635422 2 N s 91 -2.270788 4 O s
122 -1.890721 5 C s 125 1.608006 5 C pz
95 -1.580207 4 O s 118 1.502678 5 C s
10 1.282517 1 O s 40 -1.150839 2 N pz
Vector 168 Occ=0.000000D+00 E= 2.482974D+00
MO Center= -1.3D-01, 5.6D-01, -8.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.604661 6 Cl d 0 133 0.599559 5 C d 0
168 0.586551 6 Cl d 0 222 0.587687 8 Cl py
151 -0.561451 6 Cl px 197 -0.544984 7 Cl d -1
202 0.540366 7 Cl d -1 186 0.494437 7 Cl px
124 -0.473599 5 C py 219 -0.458527 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.495971D+00
MO Center= -3.4D-01, -9.8D-02, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.759044 5 C s 64 3.573518 3 O s
68 3.541560 3 O s 10 -2.880995 1 O s
38 2.745725 2 N px 14 -2.310666 1 O s
41 -2.189193 2 N s 65 2.042822 3 O px
157 -1.956776 6 Cl s 192 -1.956731 7 Cl s
Vector 170 Occ=0.000000D+00 E= 2.515336D+00
MO Center= -2.3D-01, -4.1D-01, 6.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.379139 2 N s 122 6.423450 5 C s
10 -4.446149 1 O s 64 -3.812978 3 O s
157 -2.557150 6 Cl s 192 -2.557392 7 Cl s
123 -2.523104 5 C px 41 -2.437529 2 N s
13 2.342482 1 O pz 65 -2.269221 3 O px
Vector 171 Occ=0.000000D+00 E= 2.530263D+00
MO Center= 5.8D-01, 4.7D-01, -8.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.556760 8 Cl d -2 165 -0.487282 6 Cl d 2
189 -0.488513 7 Cl px 236 -0.477989 8 Cl d -2
154 0.445461 6 Cl px 196 -0.422402 7 Cl d -2
225 0.406121 8 Cl py 170 0.398096 6 Cl d 2
186 0.398952 7 Cl px 234 -0.384428 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.558342D+00
MO Center= 9.1D-01, 7.5D-02, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.329913 2 N s 10 -3.334561 1 O s
227 -2.617377 8 Cl s 38 2.130949 2 N px
13 1.501936 1 O pz 123 1.485659 5 C px
157 1.453385 6 Cl s 192 1.455349 7 Cl s
91 -1.313649 4 O s 68 1.302457 3 O s
Vector 173 Occ=0.000000D+00 E= 2.561429D+00
MO Center= -2.2D-01, 6.1D-01, -8.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.688645 6 Cl s 192 -1.687103 7 Cl s
124 0.753625 5 C py 190 0.706804 7 Cl py
167 0.588750 6 Cl d -1 162 -0.573320 6 Cl d -1
205 0.572506 7 Cl d 2 155 0.566930 6 Cl py
200 -0.512470 7 Cl d 2 125 0.505983 5 C pz
Vector 174 Occ=0.000000D+00 E= 2.569528D+00
MO Center= 6.2D-01, 1.3D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.924924 2 N s 10 -3.435837 1 O s
227 2.671313 8 Cl s 123 -2.223788 5 C px
13 1.687459 1 O pz 14 -1.556916 1 O s
157 -1.393971 6 Cl s 192 -1.394924 7 Cl s
40 1.378277 2 N pz 12 -1.243155 1 O py
Vector 175 Occ=0.000000D+00 E= 2.625679D+00
MO Center= -8.1D-01, -6.9D-01, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.235901 5 C s 64 -4.478443 3 O s
10 2.919599 1 O s 65 -2.864717 3 O px
157 -2.649431 6 Cl s 192 -2.648401 7 Cl s
38 -2.619855 2 N px 40 -2.566910 2 N pz
68 -2.390802 3 O s 14 2.249772 1 O s
Vector 176 Occ=0.000000D+00 E= 2.651876D+00
MO Center= 4.3D-01, 3.0D-01, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.750737 5 C py 121 1.844702 5 C pz
141 1.648219 6 Cl s 176 -1.648797 7 Cl s
187 0.757555 7 Cl py 116 -0.737657 5 C py
151 0.655592 6 Cl px 157 0.623446 6 Cl s
192 -0.622613 7 Cl s 112 0.578307 5 C py
Vector 177 Occ=0.000000D+00 E= 2.657028D+00
MO Center= -1.8D-01, 1.8D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.659314 5 C s 157 -2.987637 6 Cl s
192 -2.988363 7 Cl s 41 -2.862795 2 N s
118 2.487110 5 C s 123 -2.105139 5 C px
121 2.012342 5 C pz 64 -1.883396 3 O s
91 -1.621201 4 O s 120 -1.605150 5 C py
Vector 178 Occ=0.000000D+00 E= 2.701425D+00
MO Center= -6.9D-01, -5.3D-01, 9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.690142 5 C s 227 -2.203620 8 Cl s
68 -1.761392 3 O s 37 -1.601828 2 N s
42 -1.498684 2 N px 10 1.490675 1 O s
53 -1.373983 2 N d 1 121 1.376284 5 C pz
157 -1.318804 6 Cl s 192 -1.317535 7 Cl s
Vector 179 Occ=0.000000D+00 E= 2.799895D+00
MO Center= 2.5D-02, 3.4D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.361114 5 C s 119 -3.870278 5 C px
211 2.414038 8 Cl s 157 -1.491251 6 Cl s
192 -1.491258 7 Cl s 221 -1.340735 8 Cl px
121 1.302372 5 C pz 227 -1.304643 8 Cl s
115 1.172011 5 C px 118 -1.127465 5 C s
Vector 180 Occ=0.000000D+00 E= 2.947555D+00
MO Center= 1.5D-01, 2.4D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.694302 5 C s 91 -3.314875 4 O s
37 2.387954 2 N s 141 -2.173935 6 Cl s
176 -2.173687 7 Cl s 64 -1.668856 3 O s
94 1.651465 4 O pz 95 -1.603624 4 O s
187 1.491637 7 Cl py 68 -1.483450 3 O s
Vector 181 Occ=0.000000D+00 E= 3.251425D+00
MO Center= 2.1D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.884960 6 Cl s 176 -2.886280 7 Cl s
120 2.534181 5 C py 187 1.968942 7 Cl py
121 1.695260 5 C pz 153 1.519487 6 Cl pz
116 1.499370 5 C py 151 1.341969 6 Cl px
117 1.002843 5 C pz 131 -0.930857 5 C d -2
Vector 182 Occ=0.000000D+00 E= 3.255249D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.368841 5 C s 91 -4.413910 4 O s
121 3.067430 5 C pz 95 -2.861940 4 O s
227 -2.221110 8 Cl s 94 2.066230 4 O pz
211 2.026207 8 Cl s 117 1.893214 5 C pz
120 -1.853660 5 C py 118 1.686432 5 C s
Vector 183 Occ=0.000000D+00 E= 3.337295D+00
MO Center= 3.7D-01, 2.0D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.420998 5 C px 211 -3.087745 8 Cl s
141 2.213485 6 Cl s 176 2.213763 7 Cl s
221 2.075255 8 Cl px 115 1.621382 5 C px
187 -1.530079 7 Cl py 91 -1.371149 4 O s
122 -1.340615 5 C s 95 -1.269623 4 O s
Vector 184 Occ=0.000000D+00 E= 3.405402D+00
MO Center= 2.9D-01, 1.7D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.880554 5 C d 0 128 -0.769958 5 C d 0
131 -0.748686 5 C d -2 126 0.689248 5 C d -2
132 0.508364 5 C d -1 127 -0.449505 5 C d -1
93 -0.373529 4 O py 222 0.299334 8 Cl py
134 0.296544 5 C d 1 168 0.295895 6 Cl d 0
Vector 185 Occ=0.000000D+00 E= 3.449145D+00
MO Center= 2.7D-01, 2.1D-01, -3.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.898818 5 C d 1 10 0.842517 1 O s
119 0.798672 5 C px 134 -0.749026 5 C d 1
131 -0.724504 5 C d -2 40 -0.676444 2 N pz
91 -0.649753 4 O s 126 0.645277 5 C d -2
141 0.620267 6 Cl s 176 0.620222 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.473480D+00
MO Center= 2.2D-01, 2.2D-01, -4.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.577788 5 C d -2 130 0.576638 5 C d 2
129 -0.540775 5 C d 1 128 0.524891 5 C d 0
116 -0.492768 5 C py 133 -0.434996 5 C d 0
135 -0.430607 5 C d 2 184 0.390164 7 Cl py
134 0.370728 5 C d 1 131 -0.368395 5 C d -2
Vector 187 Occ=0.000000D+00 E= 3.520224D+00
MO Center= 3.6D-01, 1.5D-01, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.844742 5 C s 41 -1.194494 2 N s
135 -0.990004 5 C d 2 130 0.966671 5 C d 2
119 -0.924849 5 C px 38 0.718134 2 N px
132 0.708158 5 C d -1 92 0.674398 4 O px
227 -0.632211 8 Cl s 94 -0.620543 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619931D+00
MO Center= 3.6D-01, -6.0D-02, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.722482 4 O s 94 -1.603461 4 O pz
117 -1.486963 5 C pz 41 -1.337126 2 N s
93 1.111306 4 O py 37 -1.040381 2 N s
116 0.996532 5 C py 95 0.874952 4 O s
127 0.866615 5 C d -1 68 0.789643 3 O s
Vector 189 Occ=0.000000D+00 E= 3.684844D+00
MO Center= -7.5D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.361806 2 N py 31 -1.024506 2 N py
124 -0.964833 5 C py 36 0.913958 2 N pz
157 -0.818626 6 Cl s 192 0.818088 7 Cl s
32 -0.687574 2 N pz 39 -0.672776 2 N py
125 -0.647775 5 C pz 40 -0.451364 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.162171D+00
MO Center= -5.0D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.691356 5 C s 91 -2.167778 4 O s
34 1.792666 2 N px 92 1.602691 4 O px
64 1.529806 3 O s 96 -1.203628 4 O px
227 -1.128937 8 Cl s 30 -1.033958 2 N px
36 -1.000396 2 N pz 98 0.972652 4 O pz
Vector 191 Occ=0.000000D+00 E= 4.339764D+00
MO Center= -9.2D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.617721 5 C s 157 -2.095969 6 Cl s
192 -2.095857 7 Cl s 123 -1.676713 5 C px
36 -1.548750 2 N pz 10 1.470603 1 O s
64 -1.426871 3 O s 14 1.354146 1 O s
68 -1.343861 3 O s 35 1.278244 2 N py
Vector 192 Occ=0.000000D+00 E= 4.620432D+00
MO Center= -8.1D-01, -9.0D-01, 1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.473856 2 N s 10 -1.402960 1 O s
95 1.318962 4 O s 227 -1.283059 8 Cl s
64 -1.168349 3 O s 123 1.054260 5 C px
41 -1.017284 2 N s 51 -0.960276 2 N d -1
42 -0.840301 2 N px 46 0.749450 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.627905D+00
MO Center= -7.8D-01, -9.0D-01, 1.6D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.839410 2 N d 0 52 -0.690733 2 N d 0
49 0.540055 2 N d 2 54 -0.482251 2 N d 2
8 0.407884 1 O py 46 0.379316 2 N d -1
120 -0.373140 5 C py 141 -0.318429 6 Cl s
176 0.317953 7 Cl s 51 -0.299827 2 N d -1
Vector 194 Occ=0.000000D+00 E= 4.664329D+00
MO Center= -8.4D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.887093 2 N d -2 50 -0.686112 2 N d -2
48 -0.556261 2 N d 1 53 0.451298 2 N d 1
157 -0.399029 6 Cl s 192 0.398613 7 Cl s
120 -0.361979 5 C py 62 -0.337055 3 O py
93 0.264317 4 O py 47 -0.252528 2 N d 0
Vector 195 Occ=0.000000D+00 E= 4.833553D+00
MO Center= -8.7D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.638123 5 C s 227 -1.351829 8 Cl s
14 1.311354 1 O s 10 -1.209165 1 O s
68 -1.159060 3 O s 95 -1.024926 4 O s
157 -0.994059 6 Cl s 192 -0.994516 7 Cl s
64 0.962638 3 O s 52 0.814804 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.929604D+00
MO Center= -8.1D-01, -8.7D-01, 1.5D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.629971 2 N s 91 -1.354330 4 O s
92 1.139772 4 O px 68 1.101322 3 O s
41 -1.041270 2 N s 53 1.025368 2 N d 1
95 -0.897289 4 O s 38 0.854283 2 N px
227 0.799777 8 Cl s 48 -0.782029 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950371D+00
MO Center= -7.5D-01, -7.5D-01, 1.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.116595 5 C py 157 1.000373 6 Cl s
192 -0.998660 7 Cl s 62 0.826964 3 O py
89 -0.773976 4 O py 125 0.749268 5 C pz
58 -0.670070 3 O py 8 0.610583 1 O py
85 0.608684 4 O py 66 -0.600603 3 O py
Vector 198 Occ=0.000000D+00 E= 4.970472D+00
MO Center= -8.3D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.031088 1 O py 4 -0.842096 1 O py
157 -0.714243 6 Cl s 192 0.715875 7 Cl s
9 0.691846 1 O pz 12 -0.684719 1 O py
62 -0.603095 3 O py 5 -0.565058 1 O pz
124 -0.520825 5 C py 58 0.497809 3 O py
Vector 199 Occ=0.000000D+00 E= 5.017077D+00
MO Center= -2.7D-01, -6.1D-01, 9.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.226856 5 C py 89 -1.098484 4 O py
157 1.071100 6 Cl s 192 -1.071509 7 Cl s
93 0.921909 4 O py 85 0.846485 4 O py
125 0.823943 5 C pz 90 -0.737487 4 O pz
62 -0.713025 3 O py 97 -0.713766 4 O py
Vector 200 Occ=0.000000D+00 E= 5.136839D+00
MO Center= -3.2D-01, -1.2D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.875029 5 C s 7 1.274743 1 O px
64 1.279856 3 O s 157 -0.951172 6 Cl s
192 -0.951150 7 Cl s 38 0.917550 2 N px
3 -0.894321 1 O px 10 -0.771446 1 O s
54 -0.731598 2 N d 2 41 -0.723944 2 N s
Vector 201 Occ=0.000000D+00 E= 5.162724D+00
MO Center= -1.4D+00, -5.5D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.608189 5 C s 42 -1.815299 2 N px
157 -1.680127 6 Cl s 192 -1.680054 7 Cl s
227 -1.504811 8 Cl s 41 -1.382464 2 N s
10 1.227976 1 O s 68 -1.199602 3 O s
63 -1.167108 3 O pz 40 -1.083808 2 N pz
Vector 202 Occ=0.000000D+00 E= 5.275932D+00
MO Center= -4.0D-02, -7.7D-01, 1.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.050538 5 C s 64 -1.736040 3 O s
157 -1.570578 6 Cl s 192 -1.570730 7 Cl s
41 -1.546054 2 N s 91 1.487728 4 O s
38 -1.317238 2 N px 88 -1.219497 4 O px
37 1.075408 2 N s 53 -1.064739 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.560362D+00
MO Center= 6.8D-02, -6.1D-01, 8.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.335900 4 O pz 95 1.099693 4 O s
41 -0.989816 2 N s 86 -0.903592 4 O pz
10 -0.860386 1 O s 53 -0.828655 2 N d 1
89 -0.746219 4 O py 88 -0.735505 4 O px
40 0.706156 2 N pz 118 -0.642866 5 C s
Vector 204 Occ=0.000000D+00 E= 5.910972D+00
MO Center= -9.6D-01, -9.0D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.893787 2 N s 122 2.775174 5 C s
10 -2.214891 1 O s 64 -2.003518 3 O s
61 -1.242101 3 O px 41 -1.230362 2 N s
9 1.039776 1 O pz 95 -1.012520 4 O s
34 -0.868788 2 N px 227 -0.867728 8 Cl s
Vector 205 Occ=0.000000D+00 E= 6.262075D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.433279 1 O s 64 -3.207330 3 O s
36 -1.703750 2 N pz 34 -1.627312 2 N px
35 1.476530 2 N py 38 -1.471275 2 N px
40 -1.340312 2 N pz 122 -1.342305 5 C s
14 -1.247493 1 O s 9 -1.218012 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.650688D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.702645 1 O d -2 74 0.547049 3 O d 0
21 -0.463868 1 O d 1 23 -0.341164 1 O d -2
76 0.280989 3 O d 2 73 0.270330 3 O d -1
79 -0.260260 3 O d 0 22 0.231776 1 O d 2
26 0.224027 1 O d 1 19 -0.150584 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.664382D+00
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.531740 3 O d 0 72 -0.489331 3 O d -2
18 -0.452104 1 O d -2 157 0.433978 6 Cl s
192 -0.433365 7 Cl s 99 -0.358619 4 O d -2
73 0.312458 3 O d -1 124 0.307955 5 C py
20 0.299875 1 O d 0 79 -0.266814 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.728163D+00
MO Center= -5.6D-01, -1.5D+00, 2.4D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.207161 5 C s 41 -1.344703 2 N s
64 -1.315366 3 O s 10 1.188975 1 O s
157 -1.015348 6 Cl s 192 -1.014889 7 Cl s
123 -0.983775 5 C px 22 0.870295 1 O d 2
38 -0.868080 2 N px 40 -0.783756 2 N pz
Vector 209 Occ=0.000000D+00 E= 6.753053D+00
MO Center= -1.7D+00, -4.6D-01, 1.2D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.208169 5 C s 157 -1.964961 6 Cl s
192 -1.965248 7 Cl s 123 -1.819675 5 C px
41 -1.706184 2 N s 10 -0.926852 1 O s
73 -0.847980 3 O d -1 37 0.776141 2 N s
91 -0.743100 4 O s 227 0.729852 8 Cl s
Vector 210 Occ=0.000000D+00 E= 6.817631D+00
MO Center= -4.6D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.522682 4 O d -2 120 -0.483914 5 C py
102 -0.422519 4 O d 1 20 0.414090 1 O d 0
141 -0.382191 6 Cl s 176 0.382160 7 Cl s
103 0.359925 4 O d 2 76 0.327890 3 O d 2
104 -0.324822 4 O d -2 121 -0.324994 5 C pz
Vector 211 Occ=0.000000D+00 E= 6.862396D+00
MO Center= -3.1D-01, -6.8D-01, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.635379 4 O d -2 72 -0.475999 3 O d -2
101 -0.453307 4 O d 0 104 -0.406064 4 O d -2
102 -0.327954 4 O d 1 77 0.322317 3 O d -2
106 0.299899 4 O d 0 75 0.296318 3 O d 1
100 -0.297796 4 O d -1 20 -0.286884 1 O d 0
Vector 212 Occ=0.000000D+00 E= 6.878484D+00
MO Center= -4.4D-01, -7.2D-01, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.091089 5 C s 95 -1.625353 4 O s
157 -1.292796 6 Cl s 192 -1.293120 7 Cl s
123 -1.007774 5 C px 37 0.969170 2 N s
118 0.758883 5 C s 91 -0.689400 4 O s
41 -0.640665 2 N s 10 -0.556254 1 O s
Vector 213 Occ=0.000000D+00 E= 6.893724D+00
MO Center= -8.6D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.676456 1 O d 0 22 0.501265 1 O d 2
25 -0.480938 1 O d 0 39 -0.398394 2 N py
157 -0.389194 6 Cl s 192 0.387833 7 Cl s
27 -0.354762 1 O d 2 124 -0.345204 5 C py
76 -0.326151 3 O d 2 74 -0.318829 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.968142D+00
MO Center= -1.6D-01, -6.0D-01, 9.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.756148 4 O d 0 120 -0.556886 5 C py
106 -0.538366 4 O d 0 103 0.486897 4 O d 2
72 -0.398815 3 O d -2 121 -0.374021 5 C pz
108 -0.342991 4 O d 2 100 0.340314 4 O d -1
141 -0.332462 6 Cl s 176 0.332441 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.998719D+00
MO Center= -3.5D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.791823 5 C s 95 -1.356825 4 O s
157 -1.150368 6 Cl s 192 -1.150478 7 Cl s
64 -0.854876 3 O s 123 -0.760425 5 C px
37 0.640883 2 N s 118 0.631638 5 C s
91 -0.615845 4 O s 38 -0.602832 2 N px
Vector 216 Occ=0.000000D+00 E= 7.077590D+00
MO Center= -1.1D+00, -9.1D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.591473 5 C s 37 2.461351 2 N s
95 -2.235323 4 O s 157 -1.704997 6 Cl s
192 -1.704838 7 Cl s 118 1.631279 5 C s
91 -1.517976 4 O s 123 -0.964830 5 C px
10 -0.796836 1 O s 121 0.790442 5 C pz
Vector 217 Occ=0.000000D+00 E= 7.197658D+00
MO Center= -6.2D-01, -1.4D+00, 2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.437226 1 O s 122 2.427482 5 C s
37 -2.029347 2 N s 10 2.000690 1 O s
68 -1.892998 3 O s 40 -1.605315 2 N pz
13 -1.333584 1 O pz 44 -1.330084 2 N pz
39 1.122187 2 N py 95 -1.094930 4 O s
Vector 218 Occ=0.000000D+00 E= 7.202427D+00
MO Center= -1.5D+00, -5.7D-01, 1.3D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.452034 2 N s 68 -2.924904 3 O s
64 -2.487482 3 O s 122 2.082993 5 C s
38 -1.994617 2 N px 65 -1.605163 3 O px
157 -0.955293 6 Cl s 192 -0.955703 7 Cl s
42 -0.884315 2 N px 123 -0.883186 5 C px
Vector 219 Occ=0.000000D+00 E= 7.287436D+00
MO Center= 2.6D-01, -6.2D-01, 8.5D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.574464 2 N s 91 -1.407244 4 O s
118 1.402587 5 C s 122 1.384837 5 C s
95 -1.029796 4 O s 123 -0.959043 5 C px
14 -0.840276 1 O s 157 -0.764456 6 Cl s
192 -0.764487 7 Cl s 119 0.760012 5 C px
Vector 220 Occ=0.000000D+00 E= 7.414585D+00
MO Center= 2.9D-01, -6.4D-01, 8.6D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.574605 5 C s 94 1.550025 4 O pz
37 -1.422979 2 N s 41 1.422092 2 N s
95 -1.026935 4 O s 93 -0.884558 4 O py
92 -0.762189 4 O px 121 0.752129 5 C pz
108 0.740140 4 O d 2 107 0.734657 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.745915D+00
MO Center= -4.6D-01, 6.6D-01, -8.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.265797 6 Cl s 174 -2.265426 7 Cl s
138 -1.894285 6 Cl s 173 1.893975 7 Cl s
140 -1.484253 6 Cl s 175 1.483995 7 Cl s
157 -1.421919 6 Cl s 192 1.422606 7 Cl s
141 1.310980 6 Cl s 176 -1.310699 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.761025D+00
MO Center= 2.0D+00, 2.2D-01, -9.5D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.194178 8 Cl s 122 3.103902 5 C s
123 -3.088778 5 C px 227 3.064580 8 Cl s
208 2.665668 8 Cl s 157 -2.472450 6 Cl s
192 -2.472044 7 Cl s 210 2.124635 8 Cl s
211 -1.942742 8 Cl s 41 -1.751741 2 N s
Vector 223 Occ=0.000000D+00 E= 9.773222D+00
MO Center= -4.4D-01, 6.5D-01, -8.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.975136 5 C s 41 -2.657913 2 N s
123 -2.344257 5 C px 139 -2.265433 6 Cl s
174 -2.265737 7 Cl s 157 -2.094029 6 Cl s
192 -2.093783 7 Cl s 138 1.887022 6 Cl s
173 1.887275 7 Cl s 141 -1.578687 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.348177D+01
MO Center= 3.4D-01, 1.8D-01, -3.7D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.210002 5 C s 109 2.028034 5 C s
122 1.339516 5 C s 114 0.718161 5 C s
118 -0.673985 5 C s 157 -0.535979 6 Cl s
192 -0.535966 7 Cl s 91 -0.467649 4 O s
41 -0.365596 2 N s 94 0.323574 4 O pz
Vector 225 Occ=0.000000D+00 E= 2.583959D+01
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.196092 6 Cl py 143 2.175777 6 Cl py
182 1.758084 7 Cl pz 179 1.741838 7 Cl pz
180 1.608414 7 Cl px 177 1.593542 7 Cl px
149 -1.549720 6 Cl py 185 -1.240809 7 Cl pz
183 -1.135056 7 Cl px 145 -1.053999 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.584586D+01
MO Center= 1.3D+00, 3.4D-01, -9.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.394051 8 Cl py 213 2.372145 8 Cl py
219 -1.691041 8 Cl py 217 1.607387 8 Cl pz
214 1.592679 8 Cl pz 220 -1.135380 8 Cl pz
145 0.996292 6 Cl px 142 0.987081 6 Cl px
180 -0.911433 7 Cl px 177 -0.903002 7 Cl px
Vector 227 Occ=0.000000D+00 E= 2.589312D+01
MO Center= 1.1D+00, 3.9D-01, -9.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.870728 8 Cl pz 214 -1.854419 8 Cl pz
122 1.790673 5 C s 216 1.518052 8 Cl py
213 1.504842 8 Cl py 180 -1.484516 7 Cl px
177 -1.471489 7 Cl px 145 -1.412329 6 Cl px
142 -1.399946 6 Cl px 220 1.326130 8 Cl pz
Vector 228 Occ=0.000000D+00 E= 2.600902D+01
MO Center= -2.2D-01, 6.2D-01, -8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.648443 5 C s 182 -2.183834 7 Cl pz
179 -2.167194 7 Cl pz 146 1.611508 6 Cl py
143 1.599338 6 Cl py 185 1.562698 7 Cl pz
147 -1.543291 6 Cl pz 144 -1.531266 6 Cl pz
149 -1.154700 6 Cl py 157 -1.152820 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.606941D+01
MO Center= 1.6D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.668192 6 Cl pz 144 1.656492 6 Cl pz
216 1.416670 8 Cl py 182 -1.408507 7 Cl pz
213 1.406833 8 Cl py 179 -1.398645 7 Cl pz
180 1.256498 7 Cl px 177 1.247691 7 Cl px
150 -1.200510 6 Cl pz 145 -1.176382 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607902D+01
MO Center= 4.0D-01, 5.1D-01, -8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.756555 7 Cl px 177 1.744428 7 Cl px
217 -1.690213 8 Cl pz 214 -1.678733 8 Cl pz
145 1.449559 6 Cl px 142 1.439585 6 Cl px
146 -1.351627 6 Cl py 143 -1.342302 6 Cl py
183 -1.265711 7 Cl px 220 1.220182 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.711172D+01
MO Center= -3.6D-01, 6.2D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.255856 7 Cl py 181 2.249410 7 Cl py
184 -1.770405 7 Cl py 144 1.734680 6 Cl pz
147 1.729746 6 Cl pz 142 1.629877 6 Cl px
145 1.625362 6 Cl px 150 -1.360951 6 Cl pz
187 1.360542 7 Cl py 120 1.286318 5 C py
Vector 232 Occ=0.000000D+00 E= 2.732282D+01
MO Center= 1.6D+00, 3.0D-01, -9.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.121689 8 Cl px 215 3.107873 8 Cl px
227 2.584935 8 Cl s 218 -2.468552 8 Cl px
122 -2.322164 5 C s 221 1.888793 8 Cl px
118 1.828949 5 C s 211 -1.594315 8 Cl s
123 -1.467364 5 C px 119 1.059003 5 C px
Vector 233 Occ=0.000000D+00 E= 2.750969D+01
MO Center= -1.9D-01, 6.0D-01, -8.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.865890 5 C s 157 -2.452322 6 Cl s
192 -2.452240 7 Cl s 178 -2.361178 7 Cl py
181 -2.347448 7 Cl py 123 -1.958654 5 C px
144 1.909634 6 Cl pz 147 1.898666 6 Cl pz
184 1.883702 7 Cl py 119 1.716646 5 C px
Vector 234 Occ=0.000000D+00 E= 3.544394D+01
MO Center= -8.1D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.301787 2 N s 28 2.150991 2 N s
33 0.557530 2 N s 64 -0.557286 3 O s
10 -0.487998 1 O s 41 -0.438445 2 N s
37 0.357363 2 N s 38 -0.265023 2 N px
65 -0.250160 3 O px 122 0.223758 5 C s
Vector 235 Occ=0.000000D+00 E= 4.986166D+01
MO Center= -6.9D-01, -1.2D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.843970 1 O s 1 1.766279 1 O s
56 -1.145655 3 O s 55 1.097306 3 O s
122 1.085368 5 C s 83 -0.891229 4 O s
82 0.853449 4 O s 41 -0.727563 2 N s
91 -0.553516 4 O s 10 -0.488679 1 O s
Vector 236 Occ=0.000000D+00 E= 4.989567D+01
MO Center= -4.9D-01, -5.3D-01, 9.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.810534 4 O s 82 1.732236 4 O s
56 1.495889 3 O s 55 -1.431571 3 O s
91 -0.708396 4 O s 68 -0.472733 3 O s
118 0.384290 5 C s 87 0.315058 4 O s
42 -0.283300 2 N px 37 0.279112 2 N s
Vector 237 Occ=0.000000D+00 E= 4.994485D+01
MO Center= -7.4D-01, -9.1D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.453218 1 O s 56 1.403282 3 O s
1 1.389197 1 O s 55 -1.341390 3 O s
83 1.204362 4 O s 82 -1.150932 4 O s
91 0.506544 4 O s 64 0.503610 3 O s
14 0.483454 1 O s 68 -0.443017 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157435D+02
MO Center= -4.6D-01, 6.5D-01, -8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356905 6 Cl s 172 -1.356781 7 Cl s
136 -1.090770 6 Cl s 171 1.090670 7 Cl s
138 -1.031095 6 Cl s 173 1.031001 7 Cl s
139 0.706774 6 Cl s 174 -0.706710 7 Cl s
140 -0.336873 6 Cl s 175 0.336840 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157585D+02
MO Center= 1.8D+00, 2.6D-01, -9.4D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.837968 8 Cl s 206 -1.477364 8 Cl s
208 -1.397532 8 Cl s 209 0.959312 8 Cl s
227 -0.597905 8 Cl s 123 0.462252 5 C px
210 -0.462732 8 Cl s 211 0.420553 8 Cl s
137 -0.390451 6 Cl s 172 -0.390177 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157865D+02
MO Center= -2.5D-01, 6.2D-01, -8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.299734 6 Cl s 172 -1.299945 7 Cl s
122 1.293187 5 C s 136 1.044613 6 Cl s
171 1.044783 7 Cl s 138 0.989266 6 Cl s
173 0.989427 7 Cl s 123 -0.758123 5 C px
41 -0.698762 2 N s 139 -0.680970 6 Cl s
center of mass
--------------
x = 0.01247306 y = 0.01608968 z = -0.02780059
moments of inertia (a.u.)
------------------
1733.841272570356 -169.256738036353 346.618714351646
-169.256738036353 1890.837377706303 279.320518181628
346.618714351646 279.320518181628 1521.818525025985
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.031126 -0.026547 -0.026547 0.084220
1 0 1 0 0.143161 0.057408 0.057408 0.028346
1 0 0 1 -0.222867 -0.076160 -0.076160 -0.070547
2 2 0 0 -48.487125 -230.075824 -230.075824 411.664523
2 1 1 0 0.420514 -41.740866 -41.740866 83.902247
2 1 0 1 -0.069890 85.971692 85.971692 -172.013273
2 0 2 0 -47.880710 -191.326065 -191.326065 334.771420
2 0 1 1 1.686577 71.234389 71.234389 -140.782202
2 0 0 2 -49.154175 -284.404155 -284.404155 519.654135
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.978630 -2.978900 4.736401 0.002013 -0.002962 0.003821
2 N -1.524944 -1.687493 2.978560 0.005489 0.000511 -0.002489
3 O -3.468133 -0.804021 2.255076 -0.004136 0.002380 -0.002267
4 O 0.817071 -1.146155 1.457756 -0.003625 -0.002845 0.005355
5 C 0.640198 0.352041 -0.719768 -0.000890 0.003913 -0.005557
6 Cl -1.325355 -1.015975 -3.090028 0.001584 0.002815 0.002470
7 Cl -0.402749 3.488524 -0.065642 0.000267 -0.003611 -0.001845
8 Cl 3.843114 0.419284 -1.797019 -0.000701 -0.000202 0.000513
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 23.29 |
----------------------------------------
| WALL | 0.02 | 23.29 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1699.14141300 -8.8D-04 0.00526 0.00244 0.03363 0.07154 480.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18991 0.00518
2 Stretch 2 3 1.19270 0.00523
3 Stretch 2 4 1.50522 -0.00325
4 Stretch 4 5 1.40182 0.00526
5 Stretch 5 6 1.78302 -0.00381
6 Stretch 5 7 1.78303 -0.00380
7 Stretch 5 8 1.78856 -0.00083
8 Bend 1 2 3 133.27703 0.00062
9 Bend 1 2 4 109.10041 -0.00031
10 Bend 2 4 5 119.48172 0.00190
11 Bend 3 2 4 117.62256 -0.00030
12 Bend 4 5 6 112.80362 0.00091
13 Bend 4 5 7 112.80183 0.00091
14 Bend 4 5 8 102.12060 -0.00043
15 Bend 6 5 7 109.50807 -0.00160
16 Bend 6 5 8 109.67430 0.00016
17 Bend 7 5 8 109.67469 0.00016
18 Torsion 1 2 4 5 -179.98473 0.00001
19 Torsion 2 4 5 6 -62.36553 0.00035
20 Torsion 2 4 5 7 62.36478 -0.00035
21 Torsion 2 4 5 8 179.99945 0.00000
22 Torsion 3 2 4 5 0.00681 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 481.4
Time prior to 1st pass: 481.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1411073527 -2.36D+03 4.21D-04 3.42D-03 489.5
d= 0,ls=0.0,diis 2 -1699.1416868178 -5.79D-04 1.08D-04 1.77D-04 497.4
d= 0,ls=0.0,diis 3 -1699.1416492602 3.76D-05 5.53D-05 6.36D-04 505.4
d= 0,ls=0.0,diis 4 -1699.1417045335 -5.53D-05 1.78D-05 3.48D-05 513.6
d= 0,ls=0.0,diis 5 -1699.1417069983 -2.46D-06 8.14D-06 8.67D-06 521.5
d= 0,ls=0.0,diis 6 -1699.1417077258 -7.28D-07 3.56D-06 7.62D-07 529.6
Total DFT energy = -1699.141707725837
One electron energy = -3648.466046022645
Coulomb energy = 1415.388914193898
Exchange-Corr. energy = -122.703675531422
Nuclear repulsion energy = 656.639099634332
Numeric. integr. density = 88.000000754231
Total iterative time = 48.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015947D+02
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015907D+02
MO Center= -2.1D-01, 1.8D+00, -2.6D-02, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.652790 7 Cl s 171 0.410802 7 Cl s
137 0.040965 6 Cl s 136 0.025780 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015907D+02
MO Center= -7.0D-01, -5.4D-01, -1.6D+00, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.652790 6 Cl s 136 0.410802 6 Cl s
172 -0.040966 7 Cl s 171 -0.025780 7 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924879D+01
MO Center= 4.5D-01, -6.1D-01, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551308 4 O s 83 0.469696 4 O s
Vector 5 Occ=2.000000D+00 E=-1.924220D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551285 3 O s 56 0.469702 3 O s
Vector 6 Occ=2.000000D+00 E=-1.923884D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551287 1 O s 2 0.469713 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465345D+01
MO Center= -8.1D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557538 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043342D+01
MO Center= 3.4D-01, 1.8D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563354 5 C s 110 0.463524 5 C s
Vector 9 Occ=2.000000D+00 E=-9.509005D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610138 8 Cl s 208 0.497727 8 Cl s
207 -0.326967 8 Cl s 206 -0.121797 8 Cl s
210 0.060553 8 Cl s 227 0.045604 8 Cl s
123 -0.042432 5 C px 122 0.037139 5 C s
157 -0.033385 6 Cl s 192 -0.033386 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.505236D+00
MO Center= -2.2D-01, 1.8D+00, -4.4D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.605642 7 Cl s 173 0.494054 7 Cl s
172 -0.324558 7 Cl s 171 -0.120900 7 Cl s
139 0.073798 6 Cl s 138 0.060303 6 Cl s
175 0.060360 7 Cl s 122 0.055403 5 C s
137 -0.039598 6 Cl s 157 -0.037623 6 Cl s
Vector 11 Occ=2.000000D+00 E=-9.505235D+00
MO Center= -6.9D-01, -5.2D-01, -1.6D+00, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.605664 6 Cl s 138 0.494046 6 Cl s
137 -0.324557 6 Cl s 136 -0.120900 6 Cl s
174 -0.073976 7 Cl s 140 0.060220 6 Cl s
173 -0.060241 7 Cl s 122 0.043347 5 C s
172 0.039591 7 Cl s 192 -0.036095 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.274614D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.162441 8 Cl px 214 -0.410511 8 Cl pz
215 0.314355 8 Cl px 217 -0.111015 8 Cl pz
218 0.050145 8 Cl px 213 0.037535 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.270624D+00
MO Center= -2.7D-01, 1.6D+00, -2.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.078680 7 Cl py 177 -0.342682 7 Cl px
144 0.298235 6 Cl pz 181 0.291700 7 Cl py
142 0.244265 6 Cl px 179 0.242889 7 Cl pz
143 0.180572 6 Cl py 180 -0.092670 7 Cl px
147 0.080649 6 Cl pz 145 0.066058 6 Cl px
Vector 14 Occ=2.000000D+00 E=-7.270623D+00
MO Center= -6.4D-01, -2.7D-01, -1.4D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.810986 6 Cl pz 142 0.664173 6 Cl px
143 0.491075 6 Cl py 178 -0.396688 7 Cl py
147 0.219310 6 Cl pz 145 0.179606 6 Cl px
146 0.132799 6 Cl py 177 0.125999 7 Cl px
181 -0.107275 7 Cl py 179 -0.089336 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-7.263248D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.945542 8 Cl pz 213 -0.708056 8 Cl py
212 0.356771 8 Cl px 217 0.255601 8 Cl pz
216 -0.191403 8 Cl py 215 0.096441 8 Cl px
220 0.039928 8 Cl pz 219 -0.029902 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.263022D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009919 8 Cl py 214 0.678200 8 Cl pz
216 0.272999 8 Cl py 212 0.206893 8 Cl px
217 0.183329 8 Cl pz 215 0.055927 8 Cl px
219 0.042640 8 Cl py 220 0.028635 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.259565D+00
MO Center= -2.3D-01, 1.7D+00, -9.6D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.145109 7 Cl pz 178 -0.319156 7 Cl py
182 0.309546 7 Cl pz 143 0.193829 6 Cl py
177 -0.192981 7 Cl px 144 -0.173281 6 Cl pz
181 -0.086275 7 Cl py 142 0.068279 6 Cl px
146 0.052396 6 Cl py 180 -0.052167 7 Cl px
Vector 18 Occ=2.000000D+00 E=-7.259564D+00
MO Center= -6.8D-01, -4.4D-01, -1.6D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.868794 6 Cl py 144 -0.776117 6 Cl pz
142 0.305312 6 Cl px 179 -0.255630 7 Cl pz
146 0.234852 6 Cl py 147 -0.209801 6 Cl pz
145 0.082532 6 Cl px 178 0.071199 7 Cl py
182 -0.069102 7 Cl pz 177 0.042915 7 Cl px
Vector 19 Occ=2.000000D+00 E=-7.259362D+00
MO Center= -2.3D-01, 1.8D+00, -8.2D-02, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.139275 7 Cl px 180 0.307968 7 Cl px
178 0.299878 7 Cl py 179 0.275571 7 Cl pz
142 -0.188885 6 Cl px 143 0.132912 6 Cl py
181 0.081063 7 Cl py 144 0.074224 6 Cl pz
182 0.074491 7 Cl pz 145 -0.051060 6 Cl px
Vector 20 Occ=2.000000D+00 E=-7.259361D+00
MO Center= -6.8D-01, -4.6D-01, -1.6D+00, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.942247 6 Cl px 143 -0.662258 6 Cl py
144 -0.370671 6 Cl pz 145 0.254708 6 Cl px
177 0.228467 7 Cl px 146 -0.179021 6 Cl py
147 -0.100200 6 Cl pz 180 0.061759 7 Cl px
178 0.060165 7 Cl py 179 0.055099 7 Cl pz
Vector 21 Occ=2.000000D+00 E=-1.338200D+00
MO Center= -9.5D-01, -9.2D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420961 2 N s 60 0.264321 3 O s
6 0.261588 1 O s 10 0.176588 1 O s
64 0.174878 3 O s 29 -0.146769 2 N s
41 0.117229 2 N s 37 0.115838 2 N s
87 0.103551 4 O s 91 0.101793 4 O s
Vector 22 Occ=2.000000D+00 E=-1.170694D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356817 1 O s 60 -0.355302 3 O s
64 -0.265134 3 O s 10 0.262080 1 O s
36 0.136749 2 N pz 34 0.135894 2 N px
2 -0.123234 1 O s 56 0.122925 3 O s
35 -0.119616 2 N py 32 0.099373 2 N pz
Vector 23 Occ=2.000000D+00 E=-1.131485D+00
MO Center= 2.3D-01, -4.5D-01, 5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.472574 4 O s 91 0.409663 4 O s
114 0.220742 5 C s 83 -0.164735 4 O s
122 -0.105541 5 C s 60 -0.103025 3 O s
82 -0.102939 4 O s 95 -0.097309 4 O s
6 -0.088970 1 O s 110 -0.078607 5 C s
Vector 24 Occ=2.000000D+00 E=-9.449124D-01
MO Center= 3.5D-01, 2.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.541500 5 C s 123 -0.291022 5 C px
157 -0.280912 6 Cl s 192 -0.280916 7 Cl s
210 -0.274185 8 Cl s 211 -0.261814 8 Cl s
140 -0.256413 6 Cl s 175 -0.256407 7 Cl s
114 -0.253043 5 C s 141 -0.249023 6 Cl s
Vector 25 Occ=2.000000D+00 E=-8.671222D-01
MO Center= 9.4D-01, 3.4D-01, -7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.477260 8 Cl s 211 0.428528 8 Cl s
209 -0.311426 8 Cl s 140 -0.262685 6 Cl s
175 -0.262619 7 Cl s 141 -0.238626 6 Cl s
176 -0.238566 7 Cl s 139 0.172041 6 Cl s
174 0.171998 7 Cl s 208 -0.168085 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.643312D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.430649 6 Cl s 175 -0.430696 7 Cl s
141 0.390061 6 Cl s 176 -0.390106 7 Cl s
139 -0.281565 6 Cl s 174 0.281596 7 Cl s
138 -0.152079 6 Cl s 173 0.152096 7 Cl s
157 -0.107358 6 Cl s 192 0.107337 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.565141D-01
MO Center= -5.3D-02, -5.6D-01, 8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.254912 2 N s 33 0.247867 2 N s
210 0.207893 8 Cl s 122 -0.202377 5 C s
211 0.197384 8 Cl s 6 -0.192821 1 O s
10 -0.192730 1 O s 64 -0.187527 3 O s
90 0.168250 4 O pz 114 -0.167384 5 C s
Vector 28 Occ=2.000000D+00 E=-6.515472D-01
MO Center= -9.1D-01, -6.5D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.314453 3 O s 60 0.282867 3 O s
33 -0.266038 2 N s 10 0.255196 1 O s
6 0.219427 1 O s 37 -0.196854 2 N s
114 -0.185456 5 C s 61 -0.133506 3 O px
118 -0.124397 5 C s 34 0.117476 2 N px
Vector 29 Occ=2.000000D+00 E=-6.239294D-01
MO Center= -8.7D-01, -8.8D-01, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277028 2 N py 36 0.185939 2 N pz
31 0.183166 2 N py 39 0.161024 2 N py
62 0.151727 3 O py 8 0.149673 1 O py
32 0.122940 2 N pz 66 0.110172 3 O py
40 0.108074 2 N pz 12 0.105789 1 O py
Vector 30 Occ=2.000000D+00 E=-6.090334D-01
MO Center= -2.1D-01, -9.6D-02, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.486851 5 C s 114 -0.261646 5 C s
118 -0.238098 5 C s 141 0.210542 6 Cl s
176 0.210538 7 Cl s 140 0.194960 6 Cl s
175 0.194956 7 Cl s 87 0.166041 4 O s
91 0.161483 4 O s 157 -0.157208 6 Cl s
Vector 31 Occ=2.000000D+00 E=-5.924523D-01
MO Center= -1.0D+00, -8.8D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.295277 1 O s 64 -0.278547 3 O s
6 0.221822 1 O s 60 -0.208748 3 O s
61 0.203169 3 O px 9 0.184543 1 O pz
34 -0.145354 2 N px 122 -0.145311 5 C s
36 -0.144521 2 N pz 57 0.143298 3 O px
Vector 32 Occ=2.000000D+00 E=-5.307271D-01
MO Center= 8.2D-01, -1.0D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.252275 8 Cl px 211 0.224527 8 Cl s
122 -0.187043 5 C s 115 -0.176730 5 C px
210 0.168955 8 Cl s 212 -0.168518 8 Cl px
117 0.151906 5 C pz 88 -0.140554 4 O px
91 -0.138195 4 O s 90 -0.128790 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.256951D-01
MO Center= -6.1D-02, 2.5D-01, -3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207817 5 C py 187 -0.204769 7 Cl py
141 0.175665 6 Cl s 176 -0.175658 7 Cl s
151 -0.167525 6 Cl px 153 -0.161637 6 Cl pz
117 0.139554 5 C pz 140 0.138585 6 Cl s
175 -0.138581 7 Cl s 89 0.136521 4 O py
Vector 34 Occ=2.000000D+00 E=-4.866590D-01
MO Center= 8.9D-02, -1.0D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.291392 5 C s 91 -0.212807 4 O s
123 -0.191284 5 C px 87 -0.181695 4 O s
115 0.181110 5 C px 221 -0.161958 8 Cl px
157 -0.151642 6 Cl s 192 -0.151636 7 Cl s
152 -0.147853 6 Cl py 187 0.141498 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.089230D-01
MO Center= 1.3D-02, -3.7D-01, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.240893 4 O px 92 0.213696 4 O px
84 0.165547 4 O px 7 0.161424 1 O px
223 0.151546 8 Cl pz 11 0.142572 1 O px
61 0.141722 3 O px 186 -0.128934 7 Cl px
222 -0.125484 8 Cl py 221 0.115970 8 Cl px
Vector 36 Occ=2.000000D+00 E=-3.998126D-01
MO Center= -9.7D-02, -4.0D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.193700 1 O py 89 -0.187498 4 O py
93 -0.170558 4 O py 12 0.165808 1 O py
151 -0.161877 6 Cl px 222 0.146909 8 Cl py
186 0.142688 7 Cl px 188 -0.139646 7 Cl pz
4 0.132366 1 O py 9 0.130042 1 O pz
Vector 37 Occ=2.000000D+00 E=-3.958397D-01
MO Center= -7.4D-01, -5.8D-01, 1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.246183 3 O py 66 0.213062 3 O py
89 -0.196266 4 O py 93 -0.181951 4 O py
58 0.168447 3 O py 63 0.165224 3 O pz
8 -0.159597 1 O py 67 0.142999 3 O pz
12 -0.136832 1 O py 85 -0.135183 4 O py
Vector 38 Occ=2.000000D+00 E=-3.826798D-01
MO Center= -7.3D-01, -5.4D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.291256 1 O px 11 0.250852 1 O px
3 0.200716 1 O px 63 0.196026 3 O pz
67 0.170960 3 O pz 186 0.162572 7 Cl px
152 -0.147088 6 Cl py 151 0.139196 6 Cl px
59 0.136076 3 O pz 188 0.126425 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-3.728591D-01
MO Center= -2.4D-01, 1.4D-01, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.286222 7 Cl pz 152 -0.237309 6 Cl py
153 0.206794 6 Cl pz 7 -0.184420 1 O px
179 -0.178148 7 Cl pz 191 0.176309 7 Cl pz
11 -0.164366 1 O px 143 0.147802 6 Cl py
155 -0.147771 6 Cl py 185 0.134336 7 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.695094D-01
MO Center= 6.4D-01, 2.0D-01, -5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.290149 8 Cl py 153 0.240686 6 Cl pz
187 0.239402 7 Cl py 223 0.194822 8 Cl pz
225 0.182487 8 Cl py 213 -0.180540 8 Cl py
144 -0.153280 6 Cl pz 178 -0.153358 7 Cl py
156 0.136582 6 Cl pz 219 0.136649 8 Cl py
Vector 41 Occ=2.000000D+00 E=-3.584702D-01
MO Center= 1.4D-01, 5.3D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288654 8 Cl pz 186 -0.204220 7 Cl px
151 -0.186094 6 Cl px 222 -0.181078 8 Cl py
214 -0.178914 8 Cl pz 63 0.177110 3 O pz
226 0.175343 8 Cl pz 67 0.158968 3 O pz
88 -0.150673 4 O px 92 -0.141458 4 O px
Vector 42 Occ=2.000000D+00 E=-3.409416D-01
MO Center= 6.5D-01, 3.5D-01, -7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.261331 8 Cl pz 151 0.237474 6 Cl px
186 0.234541 7 Cl px 222 -0.220435 8 Cl py
221 0.219315 8 Cl px 226 0.175680 8 Cl pz
188 -0.169166 7 Cl pz 214 -0.160564 8 Cl pz
153 -0.159369 6 Cl pz 154 0.153928 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.390030D-01
MO Center= -1.7D-01, 4.6D-01, -6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.381580 7 Cl pz 152 0.338502 6 Cl py
191 0.250119 7 Cl pz 179 -0.233593 7 Cl pz
155 0.221308 6 Cl py 143 -0.206828 6 Cl py
185 0.177311 7 Cl pz 153 -0.174480 6 Cl pz
149 0.156872 6 Cl py 222 0.143428 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.276589D-01
MO Center= 3.3D-01, 5.0D-01, -8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.335983 7 Cl px 222 -0.284682 8 Cl py
151 -0.277602 6 Cl px 189 0.229620 7 Cl px
177 -0.204595 7 Cl px 225 -0.193574 8 Cl py
152 0.190726 6 Cl py 223 -0.191128 8 Cl pz
154 -0.189570 6 Cl px 213 0.172959 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.140820D-01
MO Center= -9.5D-01, -9.0D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367538 2 N py 35 0.317513 2 N py
157 -0.266558 6 Cl s 192 0.267047 7 Cl s
40 0.246637 2 N pz 66 -0.244462 3 O py
12 -0.242282 1 O py 124 -0.220471 5 C py
36 0.213056 2 N pz 31 0.210876 2 N py
Vector 46 Occ=0.000000D+00 E=-7.892712D-02
MO Center= 3.0D-01, -4.0D-01, 5.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.332789 8 Cl s 41 -1.119530 2 N s
123 -1.049940 5 C px 37 -0.582883 2 N s
157 -0.460473 6 Cl s 192 -0.460273 7 Cl s
68 0.402742 3 O s 228 -0.392197 8 Cl px
224 -0.305431 8 Cl px 91 0.294415 4 O s
Vector 47 Occ=0.000000D+00 E=-6.997187D-02
MO Center= 4.8D-02, 5.0D-01, -7.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.552143 5 C s 157 -1.804939 6 Cl s
192 -1.804862 7 Cl s 227 -0.999682 8 Cl s
118 0.863865 5 C s 41 -0.565791 2 N s
125 -0.556873 5 C pz 194 0.542576 7 Cl py
124 0.467164 5 C py 123 -0.455728 5 C px
Vector 48 Occ=0.000000D+00 E=-1.552086D-02
MO Center= -2.0D-01, 5.0D-01, -6.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.284330 6 Cl s 192 -1.285136 7 Cl s
124 0.826822 5 C py 194 0.594082 7 Cl py
125 0.555275 5 C pz 160 0.472541 6 Cl pz
120 0.468929 5 C py 158 0.427234 6 Cl px
190 0.319280 7 Cl py 121 0.314961 5 C pz
Vector 49 Occ=0.000000D+00 E=-1.215234D-02
MO Center= 3.1D-01, 4.6D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.692198 5 C s 157 -1.471711 6 Cl s
192 -1.470606 7 Cl s 123 -1.458223 5 C px
227 1.411758 8 Cl s 194 0.722100 7 Cl py
95 -0.661714 4 O s 160 -0.654806 6 Cl pz
14 -0.581168 1 O s 125 0.520899 5 C pz
Vector 50 Occ=0.000000D+00 E= 1.120721D-02
MO Center= 7.7D-01, 2.4D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.547307 8 Cl s 122 -3.690153 5 C s
123 -3.583095 5 C px 41 -2.496254 2 N s
228 -1.540748 8 Cl px 157 -1.027592 6 Cl s
192 -1.027638 7 Cl s 68 0.971211 3 O s
125 0.928172 5 C pz 14 0.890533 1 O s
Vector 51 Occ=0.000000D+00 E= 3.734371D-02
MO Center= 3.6D-01, 2.8D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.897342 2 N s 14 -2.164324 1 O s
122 1.867292 5 C s 157 -1.255649 6 Cl s
192 -1.258509 7 Cl s 125 -0.977181 5 C pz
44 0.928410 2 N pz 68 -0.915469 3 O s
124 0.790371 5 C py 228 -0.784331 8 Cl px
Vector 52 Occ=0.000000D+00 E= 3.814156D-02
MO Center= -1.4D-02, 3.2D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.919367 6 Cl s 192 -1.917402 7 Cl s
124 1.400319 5 C py 194 1.238799 7 Cl py
125 0.941241 5 C pz 160 0.900140 6 Cl pz
159 0.731652 6 Cl py 158 0.658619 6 Cl px
195 0.422076 7 Cl pz 190 -0.350518 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.349084D-02
MO Center= -2.0D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.872538 5 C s 123 -2.831767 5 C px
157 -2.693810 6 Cl s 192 -2.694211 7 Cl s
14 2.470310 1 O s 227 2.303930 8 Cl s
41 -1.786966 2 N s 44 -1.520084 2 N pz
194 1.347376 7 Cl py 68 -1.312580 3 O s
Vector 54 Occ=0.000000D+00 E= 6.862163D-02
MO Center= -1.1D-01, -1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.426341 5 C s 125 -3.142786 5 C pz
157 -2.323946 6 Cl s 192 -2.323886 7 Cl s
124 2.170982 5 C py 227 -1.739771 8 Cl s
14 1.675182 1 O s 44 -1.457317 2 N pz
159 -1.318031 6 Cl py 195 1.291672 7 Cl pz
Vector 55 Occ=0.000000D+00 E= 7.396349D-02
MO Center= 3.8D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.062925 5 C py 157 2.678185 6 Cl s
192 -2.682220 7 Cl s 125 2.055761 5 C pz
229 -0.943889 8 Cl py 158 0.787383 6 Cl px
193 -0.771622 7 Cl px 230 -0.634468 8 Cl pz
123 0.625629 5 C px 195 0.516153 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.528216D-02
MO Center= 5.9D-01, 1.7D-03, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.646466 5 C s 157 -3.221197 6 Cl s
192 -3.217535 7 Cl s 123 -2.772639 5 C px
68 -2.044899 3 O s 42 -1.777393 2 N px
41 1.455146 2 N s 95 1.082297 4 O s
230 -0.862684 8 Cl pz 124 0.719712 5 C py
Vector 57 Occ=0.000000D+00 E= 8.419679D-02
MO Center= -9.9D-02, 1.3D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.325247 5 C px 68 -2.838819 3 O s
227 -2.660873 8 Cl s 42 -2.352763 2 N px
95 1.531858 4 O s 41 1.404693 2 N s
125 -1.216581 5 C pz 228 1.221429 8 Cl px
14 1.191392 1 O s 43 0.985780 2 N py
Vector 58 Occ=0.000000D+00 E= 9.087189D-02
MO Center= 4.6D-01, 3.8D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.006885 6 Cl s 192 -2.006799 7 Cl s
124 1.367071 5 C py 125 0.917320 5 C pz
229 0.581969 8 Cl py 154 0.550076 6 Cl px
190 0.514102 7 Cl py 120 0.470104 5 C py
225 -0.439979 8 Cl py 189 -0.435352 7 Cl px
Vector 59 Occ=0.000000D+00 E= 9.486072D-02
MO Center= 9.6D-02, 6.5D-01, -1.0D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.262594 5 C s 227 -7.585648 8 Cl s
41 6.950936 2 N s 125 -4.249301 5 C pz
123 4.032345 5 C px 157 -2.110863 6 Cl s
192 -2.110909 7 Cl s 124 2.027010 5 C py
14 -1.863383 1 O s 95 -1.856854 4 O s
Vector 60 Occ=0.000000D+00 E= 1.095165D-01
MO Center= 3.0D-01, 3.5D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.460256 5 C s 157 -11.162780 6 Cl s
192 -11.161848 7 Cl s 123 -8.454369 5 C px
41 -4.147695 2 N s 194 3.679276 7 Cl py
160 -3.177462 6 Cl pz 124 2.382835 5 C py
44 2.129392 2 N pz 159 -1.755645 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.186862D-01
MO Center= 6.8D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.867312 8 Cl py 124 -1.593580 5 C py
193 -1.475648 7 Cl px 192 1.338666 7 Cl s
157 -1.317294 6 Cl s 230 1.254888 8 Cl pz
158 1.199332 6 Cl px 125 -1.062147 5 C pz
160 -0.945210 6 Cl pz 194 -0.740717 7 Cl py
Vector 62 Occ=0.000000D+00 E= 1.188928D-01
MO Center= 3.3D-01, 2.0D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.294487 5 C s 227 -11.679049 8 Cl s
157 -10.406205 6 Cl s 192 -10.407865 7 Cl s
125 -5.360509 5 C pz 228 3.774899 8 Cl px
95 -3.401911 4 O s 124 3.375993 5 C py
158 -2.630633 6 Cl px 42 2.560314 2 N px
Vector 63 Occ=0.000000D+00 E= 1.203129D-01
MO Center= -2.4D-01, 5.3D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.910045 5 C py 157 6.146701 6 Cl s
192 -6.139375 7 Cl s 125 4.642170 5 C pz
195 -1.896647 7 Cl pz 159 -1.684838 6 Cl py
160 1.546448 6 Cl pz 123 1.414470 5 C px
193 -1.368149 7 Cl px 158 1.263135 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.269167D-01
MO Center= -3.5D-01, -6.4D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.698952 5 C s 157 -9.622878 6 Cl s
192 -9.624458 7 Cl s 227 -7.268108 8 Cl s
68 -5.864364 3 O s 95 -3.872719 4 O s
14 3.829611 1 O s 44 -3.525816 2 N pz
41 3.118877 2 N s 43 2.828155 2 N py
Vector 65 Occ=0.000000D+00 E= 1.368887D-01
MO Center= -3.8D-01, -3.1D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.204251 6 Cl s 192 -6.206410 7 Cl s
124 4.900576 5 C py 125 3.290109 5 C pz
43 -1.739367 2 N py 194 1.716380 7 Cl py
158 1.687661 6 Cl px 193 -1.200609 7 Cl px
44 -1.168267 2 N pz 160 1.141837 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.459940D-01
MO Center= 3.3D-01, 1.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.589306 5 C s 157 -9.646228 6 Cl s
192 -9.645512 7 Cl s 227 -6.427941 8 Cl s
41 -4.554619 2 N s 42 -3.670980 2 N px
194 2.859559 7 Cl py 158 -2.284211 6 Cl px
160 -2.108809 6 Cl pz 14 2.075399 1 O s
Vector 67 Occ=0.000000D+00 E= 1.620344D-01
MO Center= -1.1D+00, -2.7D-01, 7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.165674 5 C px 227 -12.592479 8 Cl s
157 8.347720 6 Cl s 192 8.347402 7 Cl s
122 -6.788698 5 C s 125 -4.142863 5 C pz
41 3.357400 2 N s 95 3.053528 4 O s
160 3.013828 6 Cl pz 194 -2.826563 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.711747D-01
MO Center= -2.9D-01, 3.1D-02, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.479121 6 Cl s 192 -5.480454 7 Cl s
194 2.271228 7 Cl py 160 1.830055 6 Cl pz
124 1.342122 5 C py 158 1.144127 6 Cl px
159 0.914951 6 Cl py 125 0.899659 5 C pz
141 -0.752343 6 Cl s 176 0.752293 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.746861D-01
MO Center= 4.7D-01, 5.4D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.647353 2 N s 125 -6.655847 5 C pz
124 4.000299 5 C py 122 -3.694650 5 C s
123 2.286276 5 C px 230 1.830312 8 Cl pz
44 -1.815136 2 N pz 14 -1.594080 1 O s
195 1.560355 7 Cl pz 42 1.428672 2 N px
Vector 70 Occ=0.000000D+00 E= 1.934984D-01
MO Center= -3.6D-01, 5.4D-02, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 38.155412 5 C s 227 -15.874267 8 Cl s
157 -10.860687 6 Cl s 192 -10.858911 7 Cl s
125 -5.992070 5 C pz 41 -4.548347 2 N s
228 4.321519 8 Cl px 124 3.845599 5 C py
159 -1.988075 6 Cl py 194 1.910964 7 Cl py
Vector 71 Occ=0.000000D+00 E= 2.239852D-01
MO Center= -7.0D-02, -3.1D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.988516 5 C s 123 -22.781350 5 C px
157 -18.470062 6 Cl s 192 -18.470501 7 Cl s
227 15.983427 8 Cl s 41 -11.055239 2 N s
194 4.649545 7 Cl py 68 4.057985 3 O s
160 -4.018052 6 Cl pz 44 3.423503 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.419342D-01
MO Center= -9.1D-01, -7.2D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.063328 6 Cl s 192 -7.049422 7 Cl s
124 3.861439 5 C py 125 2.593326 5 C pz
194 2.091937 7 Cl py 160 1.956639 6 Cl pz
16 -1.422220 1 O py 70 1.041136 3 O py
17 -0.954848 1 O pz 43 0.937219 2 N py
Vector 73 Occ=0.000000D+00 E= 2.481670D-01
MO Center= -2.8D-01, -6.3D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.830062 5 C s 157 -19.197595 6 Cl s
192 -19.195816 7 Cl s 123 -15.361267 5 C px
41 -7.319400 2 N s 227 5.876638 8 Cl s
194 4.879235 7 Cl py 160 -4.062603 6 Cl pz
42 3.453653 2 N px 124 2.797377 5 C py
Vector 74 Occ=0.000000D+00 E= 2.533888D-01
MO Center= -5.7D-01, -5.0D-01, 9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.431308 7 Cl s 157 6.384547 6 Cl s
124 6.072864 5 C py 125 4.085350 5 C pz
43 -2.730943 2 N py 70 1.864794 3 O py
44 -1.843820 2 N pz 16 1.423418 1 O py
194 1.376596 7 Cl py 123 1.261953 5 C px
Vector 75 Occ=0.000000D+00 E= 2.549089D-01
MO Center= -2.7D-01, -7.6D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.758456 5 C s 227 -11.789845 8 Cl s
41 -9.386076 2 N s 123 5.220272 5 C px
42 -5.083555 2 N px 14 4.780927 1 O s
157 -2.592703 6 Cl s 192 -2.527045 7 Cl s
228 2.482353 8 Cl px 98 2.136571 4 O pz
Vector 76 Occ=0.000000D+00 E= 2.638727D-01
MO Center= -2.7D-01, -7.9D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.331006 8 Cl s 122 -12.594118 5 C s
123 -12.300523 5 C px 125 5.457882 5 C pz
44 -4.178592 2 N pz 228 -3.764243 8 Cl px
43 2.745931 2 N py 14 2.505533 1 O s
71 2.188605 3 O pz 68 -1.955477 3 O s
Vector 77 Occ=0.000000D+00 E= 2.748508D-01
MO Center= -6.0D-01, -5.5D-01, 1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.956645 8 Cl s 123 -8.544371 5 C px
41 -7.300673 2 N s 122 -4.265165 5 C s
95 3.475305 4 O s 14 2.712380 1 O s
228 -2.034284 8 Cl px 157 -1.800677 6 Cl s
192 -1.798756 7 Cl s 71 1.623268 3 O pz
Vector 78 Occ=0.000000D+00 E= 2.959961D-01
MO Center= 7.7D-02, -6.6D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.180282 5 C py 157 6.570093 6 Cl s
192 -6.552429 7 Cl s 125 4.820951 5 C pz
43 2.904732 2 N py 97 -2.904279 4 O py
44 1.946967 2 N pz 98 -1.950955 4 O pz
70 -1.535203 3 O py 123 1.474447 5 C px
Vector 79 Occ=0.000000D+00 E= 3.014188D-01
MO Center= 2.4D-01, -3.1D-01, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 45.100036 5 C s 41 -21.472742 2 N s
157 -17.716201 6 Cl s 192 -17.719988 7 Cl s
123 -10.257415 5 C px 68 5.662126 3 O s
44 4.966097 2 N pz 194 4.384247 7 Cl py
96 -4.354590 4 O px 160 -3.485205 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.129726D-01
MO Center= -3.0D-01, -8.5D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 29.075498 5 C s 157 -11.980833 6 Cl s
192 -11.980328 7 Cl s 123 -5.734257 5 C px
68 -5.256973 3 O s 14 -4.172011 1 O s
41 4.158738 2 N s 42 -3.804710 2 N px
95 -3.802349 4 O s 194 3.080635 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.312311D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.029968 5 C py 125 2.034015 5 C pz
194 -1.143191 7 Cl py 43 -1.025081 2 N py
190 0.967789 7 Cl py 229 -0.964666 8 Cl py
160 -0.882324 6 Cl pz 159 -0.853818 6 Cl py
97 -0.793843 4 O py 156 0.745995 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.333352D-01
MO Center= -3.1D-02, 8.4D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.601619 4 O s 44 3.878510 2 N pz
42 -3.530196 2 N px 227 -3.215382 8 Cl s
14 -2.617564 1 O s 122 2.515760 5 C s
228 1.998105 8 Cl px 43 -1.881637 2 N py
15 1.627489 1 O px 71 -1.596216 3 O pz
Vector 83 Occ=0.000000D+00 E= 3.409587D-01
MO Center= -3.4D-01, -2.1D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.620745 5 C s 123 -13.249987 5 C px
227 11.040404 8 Cl s 68 -10.257130 3 O s
157 -9.133218 6 Cl s 192 -9.133884 7 Cl s
125 5.917834 5 C pz 42 -5.384870 2 N px
98 4.420163 4 O pz 95 -3.712589 4 O s
Vector 84 Occ=0.000000D+00 E= 3.652612D-01
MO Center= -3.1D-01, -4.0D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.234442 5 C s 157 -13.286627 6 Cl s
192 -13.288683 7 Cl s 123 -9.382870 5 C px
95 -9.044484 4 O s 14 6.975277 1 O s
41 -6.227613 2 N s 44 -3.606157 2 N pz
194 3.479001 7 Cl py 160 -3.227621 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.765040D-01
MO Center= -3.7D-01, 3.9D-01, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.085547 6 Cl s 192 -1.074253 7 Cl s
155 0.936723 6 Cl py 195 -0.865796 7 Cl pz
190 0.847978 7 Cl py 191 0.774726 7 Cl pz
159 -0.737046 6 Cl py 154 0.542504 6 Cl px
124 0.530026 5 C py 43 0.479294 2 N py
Vector 86 Occ=0.000000D+00 E= 3.970392D-01
MO Center= -1.5D-01, -4.0D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.409981 8 Cl s 123 -9.618092 5 C px
95 -9.171553 4 O s 42 7.696632 2 N px
68 7.476048 3 O s 14 -5.755067 1 O s
157 -2.912933 6 Cl s 192 -2.914530 7 Cl s
118 2.780775 5 C s 228 -2.432187 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.023566D-01
MO Center= -3.1D-01, 4.1D-01, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.631122 5 C s 41 -6.668139 2 N s
123 -4.312799 5 C px 157 -3.909276 6 Cl s
192 -3.907935 7 Cl s 227 3.587522 8 Cl s
125 3.527674 5 C pz 95 2.797980 4 O s
42 -2.238354 2 N px 96 -2.098238 4 O px
Vector 88 Occ=0.000000D+00 E= 4.088973D-01
MO Center= 4.0D-01, 4.4D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.932951 5 C py 190 1.345150 7 Cl py
121 1.298376 5 C pz 154 1.148419 6 Cl px
43 1.121680 2 N py 156 0.939171 6 Cl pz
141 0.930057 6 Cl s 176 -0.929513 7 Cl s
189 -0.761172 7 Cl px 44 0.753041 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.198879D-01
MO Center= 1.3D+00, 3.8D-02, -4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.425235 8 Cl s 123 -8.350846 5 C px
14 -4.023171 1 O s 41 -3.501906 2 N s
157 -3.189952 6 Cl s 192 -3.189749 7 Cl s
98 2.167012 4 O pz 125 2.027354 5 C pz
44 1.867200 2 N pz 95 1.791102 4 O s
Vector 90 Occ=0.000000D+00 E= 4.226913D-01
MO Center= 1.8D-01, 4.2D-01, -6.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.004822 2 N py 189 0.981200 7 Cl px
124 -0.897750 5 C py 225 0.879745 8 Cl py
154 -0.787058 6 Cl px 193 -0.684873 7 Cl px
44 0.674651 2 N pz 156 0.662139 6 Cl pz
158 0.647181 6 Cl px 125 -0.604665 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.263124D-01
MO Center= 7.8D-01, 4.6D-01, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.272938 8 Cl py 229 -1.254167 8 Cl py
193 1.109415 7 Cl px 189 -0.946979 7 Cl px
158 -0.877920 6 Cl px 226 0.856774 8 Cl pz
230 -0.842814 8 Cl pz 154 0.817869 6 Cl px
160 0.658781 6 Cl pz 159 0.579988 6 Cl py
Vector 92 Occ=0.000000D+00 E= 4.264580D-01
MO Center= -3.0D-02, 4.5D-01, -6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.911435 1 O s 44 -3.509145 2 N pz
227 3.337756 8 Cl s 68 -3.211698 3 O s
95 -2.941580 4 O s 122 -2.745432 5 C s
43 2.494246 2 N py 121 1.746041 5 C pz
123 -1.676296 5 C px 191 -1.541645 7 Cl pz
Vector 93 Occ=0.000000D+00 E= 4.323908D-01
MO Center= 3.7D-01, 1.2D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.753715 8 Cl s 123 -8.954315 5 C px
14 -7.902264 1 O s 42 7.133617 2 N px
68 6.241313 3 O s 122 -6.042175 5 C s
95 -3.803377 4 O s 43 -2.376529 2 N py
224 -2.208656 8 Cl px 41 2.169330 2 N s
Vector 94 Occ=0.000000D+00 E= 4.360999D-01
MO Center= -1.7D-01, 6.2D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.639821 5 C py 156 -1.366763 6 Cl pz
190 -1.155281 7 Cl py 125 1.101136 5 C pz
195 -1.096401 7 Cl pz 191 1.077656 7 Cl pz
159 -0.988482 6 Cl py 120 -0.945864 5 C py
155 0.725512 6 Cl py 160 0.728896 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.439400D-01
MO Center= 8.0D-01, 1.1D-01, -4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 32.113622 5 C s 157 -12.047032 6 Cl s
192 -12.048450 7 Cl s 95 -8.377157 4 O s
14 7.326374 1 O s 123 -5.686020 5 C px
227 -5.628440 8 Cl s 68 -4.390904 3 O s
44 -4.139640 2 N pz 43 3.171764 2 N py
Vector 96 Occ=0.000000D+00 E= 4.582101D-01
MO Center= 4.1D-01, 3.8D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.984304 2 N py 70 -0.801052 3 O py
44 0.657723 2 N pz 71 -0.537838 3 O pz
97 -0.531537 4 O py 238 0.423066 8 Cl d 0
225 0.389620 8 Cl py 98 -0.355537 4 O pz
204 0.353325 7 Cl d 1 157 -0.339543 6 Cl s
Vector 97 Occ=0.000000D+00 E= 4.691551D-01
MO Center= -1.7D-01, -2.8D-01, 4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.247360 1 O s 122 8.366037 5 C s
68 -5.944482 3 O s 41 -5.634068 2 N s
125 5.412810 5 C pz 123 -4.354333 5 C px
42 -4.115306 2 N px 157 -3.516324 6 Cl s
192 -3.518600 7 Cl s 95 -3.162208 4 O s
Vector 98 Occ=0.000000D+00 E= 4.717728D-01
MO Center= -1.1D-01, 2.5D-01, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.809426 5 C s 157 -16.376585 6 Cl s
192 -16.378986 7 Cl s 123 -11.882965 5 C px
68 -6.779556 3 O s 227 6.557381 8 Cl s
95 -4.605430 4 O s 41 -4.120495 2 N s
98 3.763513 4 O pz 194 3.768271 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.806046D-01
MO Center= 4.6D-01, 2.0D-01, -4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.547914 5 C s 68 -7.339193 3 O s
14 5.619411 1 O s 157 -4.135022 6 Cl s
192 -4.137621 7 Cl s 44 -3.512909 2 N pz
42 -3.409618 2 N px 43 3.056123 2 N py
95 -2.886266 4 O s 227 -2.525953 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.822104D-01
MO Center= -1.4D-01, 5.4D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.648596 6 Cl pz 225 0.589513 8 Cl py
191 -0.543081 7 Cl pz 195 0.461279 7 Cl pz
203 0.432062 7 Cl d 0 190 0.408721 7 Cl py
226 0.395902 8 Cl pz 157 0.355887 6 Cl s
189 0.356911 7 Cl px 159 0.353955 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.366673D-01
MO Center= -4.6D-01, 1.4D-01, -7.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.793555 5 C px 68 5.212230 3 O s
227 -5.127185 8 Cl s 95 4.618440 4 O s
14 -4.310917 1 O s 122 -3.869619 5 C s
157 2.941589 6 Cl s 192 2.951263 7 Cl s
44 2.503287 2 N pz 69 1.981964 3 O px
Vector 102 Occ=0.000000D+00 E= 5.401388D-01
MO Center= -1.3D-01, 3.1D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.379056 5 C s 123 -13.834980 5 C px
157 -13.186615 6 Cl s 192 -13.192171 7 Cl s
41 -10.016133 2 N s 227 8.006607 8 Cl s
95 -6.261859 4 O s 194 3.158915 7 Cl py
160 -2.870100 6 Cl pz 98 2.829018 4 O pz
Vector 103 Occ=0.000000D+00 E= 5.423109D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.100588 6 Cl s 192 -6.079165 7 Cl s
124 4.221430 5 C py 125 2.832362 5 C pz
120 1.702989 5 C py 160 1.376294 6 Cl pz
194 1.359535 7 Cl py 155 1.331195 6 Cl py
191 1.245947 7 Cl pz 121 1.141313 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.950268D-01
MO Center= 5.8D-01, -1.2D-01, -2.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.068901 5 C s 41 -12.260377 2 N s
157 -6.771854 6 Cl s 192 -6.770952 7 Cl s
98 4.007199 4 O pz 68 3.775742 3 O s
123 -3.673718 5 C px 96 -3.575627 4 O px
42 -2.012453 2 N px 44 2.000869 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.396288D-01
MO Center= 3.7D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.134667 7 Cl px 225 -1.058956 8 Cl py
154 -0.910213 6 Cl px 193 -0.811934 7 Cl px
155 0.751501 6 Cl py 229 0.744790 8 Cl py
226 -0.711012 8 Cl pz 158 0.664500 6 Cl px
159 -0.514620 6 Cl py 230 0.500124 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.474606D-01
MO Center= -9.9D-02, 4.3D-01, -6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.835985 6 Cl s 192 -3.838758 7 Cl s
124 1.082516 5 C py 190 1.068785 7 Cl py
120 1.040350 5 C py 194 0.985747 7 Cl py
160 0.845806 6 Cl pz 154 0.831909 6 Cl px
156 0.787174 6 Cl pz 125 0.726847 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.670450D-01
MO Center= 5.0D-01, 4.4D-01, -8.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.882919 5 C s 157 -12.110965 6 Cl s
192 -12.108629 7 Cl s 123 -9.520159 5 C px
227 7.159991 8 Cl s 41 -6.826196 2 N s
194 2.831666 7 Cl py 98 2.762082 4 O pz
95 -2.341531 4 O s 160 -2.294344 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.999354D-01
MO Center= 2.0D-02, 3.6D-01, -5.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.344242 5 C s 123 -9.073337 5 C px
227 8.461187 8 Cl s 41 -6.273498 2 N s
157 -6.122874 6 Cl s 192 -6.121096 7 Cl s
125 2.991895 5 C pz 98 1.589528 4 O pz
194 1.595088 7 Cl py 228 -1.562184 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.285928D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.368883 6 Cl s 192 -3.373620 7 Cl s
124 2.790386 5 C py 125 1.873912 5 C pz
39 1.644706 2 N py 40 1.104282 2 N pz
43 -1.048887 2 N py 158 0.732849 6 Cl px
44 -0.703053 2 N pz 35 -0.623096 2 N py
Vector 110 Occ=0.000000D+00 E= 7.363497D-01
MO Center= 4.3D-01, -9.1D-02, 5.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.052491 8 Cl s 123 -8.319167 5 C px
157 -4.318760 6 Cl s 192 -4.318204 7 Cl s
118 -2.906556 5 C s 14 -2.474988 1 O s
40 2.000041 2 N pz 95 1.770076 4 O s
228 -1.755737 8 Cl px 68 1.743856 3 O s
Vector 111 Occ=0.000000D+00 E= 8.134295D-01
MO Center= 2.0D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.587260 5 C py 121 1.737155 5 C pz
141 1.201992 6 Cl s 176 -1.201876 7 Cl s
124 -0.820208 5 C py 191 -0.693846 7 Cl pz
225 -0.692227 8 Cl py 157 -0.651461 6 Cl s
192 0.651281 7 Cl s 155 -0.642355 6 Cl py
Vector 112 Occ=0.000000D+00 E= 8.397790D-01
MO Center= -6.9D-01, -3.6D-01, 7.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.984743 2 N s 68 -5.125671 3 O s
227 -3.993291 8 Cl s 123 3.963157 5 C px
38 -2.998580 2 N px 125 -2.365753 5 C pz
14 -2.178382 1 O s 121 1.994177 5 C pz
118 1.753307 5 C s 40 1.526257 2 N pz
Vector 113 Occ=0.000000D+00 E= 8.664608D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.009040 6 Cl s 192 -4.015920 7 Cl s
124 2.287609 5 C py 125 1.533988 5 C pz
194 0.928023 7 Cl py 120 0.808530 5 C py
160 0.761949 6 Cl pz 97 -0.631000 4 O py
190 0.626362 7 Cl py 158 0.620211 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.823853D-01
MO Center= -5.2D-01, -4.7D-01, 8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.166235 5 C s 41 -10.567411 2 N s
157 -7.645584 6 Cl s 192 -7.643644 7 Cl s
123 -6.379194 5 C px 37 3.935376 2 N s
44 3.193530 2 N pz 118 -3.002208 5 C s
95 2.733353 4 O s 42 -2.351765 2 N px
Vector 115 Occ=0.000000D+00 E= 9.037653D-01
MO Center= -2.4D-01, -1.4D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.859089 5 C s 95 -8.210637 4 O s
157 -7.539390 6 Cl s 192 -7.538024 7 Cl s
123 -4.967433 5 C px 121 4.409312 5 C pz
118 3.546464 5 C s 68 3.354208 3 O s
120 -3.046683 5 C py 91 -2.576864 4 O s
Vector 116 Occ=0.000000D+00 E= 9.110821D-01
MO Center= 2.0D-01, -3.7D-01, 4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.399485 5 C s 118 -4.828872 5 C s
123 -4.450725 5 C px 37 4.136335 2 N s
10 -3.624964 1 O s 157 -3.444061 6 Cl s
192 -3.442638 7 Cl s 14 -3.360773 1 O s
119 -3.311290 5 C px 40 3.129767 2 N pz
Vector 117 Occ=0.000000D+00 E= 9.601161D-01
MO Center= -5.2D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.646352 5 C s 95 -5.545660 4 O s
38 2.478434 2 N px 157 -2.279115 6 Cl s
192 -2.279796 7 Cl s 227 -2.115471 8 Cl s
64 1.901993 3 O s 14 1.834136 1 O s
118 1.676773 5 C s 37 -1.584543 2 N s
Vector 118 Occ=0.000000D+00 E= 9.773085D-01
MO Center= 1.8D-01, -4.4D-01, 6.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.343404 5 C s 157 -5.935592 6 Cl s
192 -5.934561 7 Cl s 41 -3.364486 2 N s
123 -3.254351 5 C px 227 -1.963548 8 Cl s
95 -1.675038 4 O s 194 1.400363 7 Cl py
119 1.384190 5 C px 14 1.345496 1 O s
Vector 119 Occ=0.000000D+00 E= 1.004058D+00
MO Center= -1.1D+00, -7.4D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.509237 5 C py 157 1.385071 6 Cl s
192 -1.385573 7 Cl s 66 -1.125052 3 O py
125 1.012987 5 C pz 12 0.999790 1 O py
70 0.829381 3 O py 67 -0.754999 3 O pz
16 -0.685261 1 O py 13 0.671639 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.017241D+00
MO Center= 1.4D-02, -4.7D-01, 7.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.084461 5 C py 125 1.400092 5 C pz
97 -1.318037 4 O py 157 1.274833 6 Cl s
192 -1.267746 7 Cl s 98 -0.883656 4 O pz
120 0.709970 5 C py 131 0.634717 5 C d -2
93 0.553701 4 O py 121 0.474365 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.027435D+00
MO Center= 1.4D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.151534 5 C s 37 4.016932 2 N s
95 3.080021 4 O s 14 -3.031924 1 O s
157 2.624337 6 Cl s 192 2.627287 7 Cl s
10 -2.024395 1 O s 98 1.795311 4 O pz
41 -1.655310 2 N s 96 -1.658439 4 O px
Vector 122 Occ=0.000000D+00 E= 1.057048D+00
MO Center= -2.0D-01, -6.8D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.170570 1 O py 43 1.151285 2 N py
157 1.091362 6 Cl s 192 -1.092425 7 Cl s
16 -1.034731 1 O py 13 0.785040 1 O pz
44 0.772555 2 N pz 17 -0.694951 1 O pz
141 -0.642433 6 Cl s 176 0.642910 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.062684D+00
MO Center= -5.1D-01, -4.2D-01, 7.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.225280 5 C s 37 6.574875 2 N s
68 -6.403772 3 O s 157 -4.902492 6 Cl s
192 -4.904169 7 Cl s 118 4.841927 5 C s
95 -4.156370 4 O s 64 -3.647323 3 O s
42 -3.204482 2 N px 123 -3.124057 5 C px
Vector 124 Occ=0.000000D+00 E= 1.084836D+00
MO Center= -5.4D-01, -9.5D-01, 1.6D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.602409 2 N s 37 5.821101 2 N s
95 -5.354269 4 O s 118 4.702362 5 C s
68 -4.541999 3 O s 122 -2.240138 5 C s
14 -2.026159 1 O s 44 -1.931287 2 N pz
11 1.897366 1 O px 38 -1.820427 2 N px
Vector 125 Occ=0.000000D+00 E= 1.090350D+00
MO Center= -6.5D-01, -5.1D-01, 9.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.096283 2 N py 44 1.032190 2 N pz
66 0.915448 3 O py 70 -0.877531 3 O py
16 -0.862261 1 O py 124 -0.852462 5 C py
39 -0.806744 2 N py 67 0.705362 3 O pz
141 -0.708076 6 Cl s 13 0.681806 1 O pz
Vector 126 Occ=0.000000D+00 E= 1.090676D+00
MO Center= -7.7D-01, -6.1D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.880073 5 C s 14 9.535836 1 O s
68 -8.376775 3 O s 157 -5.923631 6 Cl s
192 -5.888416 7 Cl s 38 -5.057169 2 N px
40 -5.020686 2 N pz 10 4.783043 1 O s
123 -4.674133 5 C px 64 -4.426044 3 O s
Vector 127 Occ=0.000000D+00 E= 1.110463D+00
MO Center= -6.8D-01, 1.5D-01, -1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.647300 6 Cl s 192 -2.647162 7 Cl s
141 -1.762810 6 Cl s 176 1.762994 7 Cl s
140 1.469490 6 Cl s 175 -1.469531 7 Cl s
194 1.210341 7 Cl py 160 1.006589 6 Cl pz
124 0.846978 5 C py 190 -0.734991 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.135074D+00
MO Center= -2.9D-01, -3.0D-01, 5.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.940430 5 C s 95 -4.915280 4 O s
118 4.592644 5 C s 157 -4.368318 6 Cl s
192 -4.368457 7 Cl s 37 4.277637 2 N s
14 -2.952776 1 O s 121 2.832393 5 C pz
91 -2.701671 4 O s 41 2.544265 2 N s
Vector 129 Occ=0.000000D+00 E= 1.161100D+00
MO Center= -6.6D-01, -3.6D-01, 7.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.506071 8 Cl s 123 -5.696286 5 C px
42 5.399999 2 N px 95 -5.018768 4 O s
14 -4.357042 1 O s 118 4.324390 5 C s
122 -3.360542 5 C s 68 3.212905 3 O s
211 -2.441375 8 Cl s 228 -2.204426 8 Cl px
Vector 130 Occ=0.000000D+00 E= 1.191591D+00
MO Center= 1.4D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.778911 5 C py 157 2.574871 6 Cl s
192 -2.569378 7 Cl s 125 1.865611 5 C pz
93 1.779683 4 O py 97 -1.673111 4 O py
43 1.190575 2 N py 94 1.194327 4 O pz
98 -1.124446 4 O pz 44 0.800166 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204007D+00
MO Center= 4.3D-02, 5.2D-02, -9.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.120174 5 C px 122 -6.256375 5 C s
227 -5.990836 8 Cl s 157 4.712341 6 Cl s
192 4.714280 7 Cl s 118 -4.625508 5 C s
41 2.829267 2 N s 95 2.650541 4 O s
14 -2.564420 1 O s 141 2.336186 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.230081D+00
MO Center= 1.1D+00, -1.8D-01, -6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.744833 5 C s 41 -6.531237 2 N s
157 -5.351789 6 Cl s 192 -5.350372 7 Cl s
211 -4.683833 8 Cl s 123 -3.877996 5 C px
119 2.646281 5 C px 227 2.615515 8 Cl s
38 2.372242 2 N px 42 -2.352391 2 N px
Vector 133 Occ=0.000000D+00 E= 1.255818D+00
MO Center= -6.8D-02, 2.4D-01, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.240438 6 Cl s 176 -4.239052 7 Cl s
120 4.183796 5 C py 121 2.810857 5 C pz
157 -2.534649 6 Cl s 192 2.536343 7 Cl s
124 -2.073856 5 C py 190 1.540745 7 Cl py
125 -1.393671 5 C pz 140 -1.261028 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.278536D+00
MO Center= 2.5D-01, -7.8D-02, 4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.234705 5 C s 211 3.560388 8 Cl s
95 -3.089406 4 O s 157 -3.017173 6 Cl s
192 -3.018811 7 Cl s 119 -2.618792 5 C px
38 2.602148 2 N px 121 2.416974 5 C pz
91 -2.140749 4 O s 92 1.958335 4 O px
Vector 135 Occ=0.000000D+00 E= 1.308061D+00
MO Center= 9.1D-02, -6.5D-02, 6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.141306 5 C s 157 -7.182171 6 Cl s
192 -7.182379 7 Cl s 14 6.358209 1 O s
41 -6.282809 2 N s 123 -5.052694 5 C px
68 -4.407112 3 O s 119 -3.855482 5 C px
141 -3.742722 6 Cl s 176 -3.743855 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.386952D+00
MO Center= -2.2D-01, -8.1D-01, 1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.785335 5 C s 37 -4.154925 2 N s
118 3.435373 5 C s 157 -2.965681 6 Cl s
192 -2.966292 7 Cl s 121 2.670796 5 C pz
40 2.198746 2 N pz 98 2.134585 4 O pz
120 -1.980596 5 C py 94 1.743177 4 O pz
Vector 137 Occ=0.000000D+00 E= 1.454526D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.588473 3 O d 0 157 -0.515357 6 Cl s
23 0.509532 1 O d -2 192 0.505246 7 Cl s
26 -0.359666 1 O d 1 120 0.333478 5 C py
81 0.296464 3 O d 2 78 0.292831 3 O d -1
176 -0.248547 7 Cl s 141 0.247170 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.471036D+00
MO Center= -5.4D-01, -4.1D-01, 7.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.992252 5 C s 157 -3.831285 6 Cl s
192 -3.831406 7 Cl s 41 -3.780304 2 N s
123 -2.812551 5 C px 10 1.794760 1 O s
37 -1.634444 2 N s 119 -1.615162 5 C px
68 1.209525 3 O s 98 1.040626 4 O pz
Vector 139 Occ=0.000000D+00 E= 1.497910D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.431264 5 C s 41 6.251144 2 N s
68 -5.193990 3 O s 64 4.471011 3 O s
14 -4.387757 1 O s 10 4.210095 1 O s
37 -4.021990 2 N s 95 3.166413 4 O s
42 -1.956558 2 N px 157 1.883701 6 Cl s
Vector 140 Occ=0.000000D+00 E= 1.506525D+00
MO Center= -5.8D-01, -8.1D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.345581 5 C py 157 1.294603 6 Cl s
192 -1.287339 7 Cl s 141 1.076357 6 Cl s
176 -1.075660 7 Cl s 124 1.042921 5 C py
121 0.902920 5 C pz 125 0.699896 5 C pz
190 0.585795 7 Cl py 97 -0.572683 4 O py
Vector 141 Occ=0.000000D+00 E= 1.609398D+00
MO Center= -2.9D-01, -7.7D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.659062 4 O s 123 3.496481 5 C px
122 -3.291464 5 C s 68 -3.198660 3 O s
42 -2.823763 2 N px 227 -2.617874 8 Cl s
91 -2.597113 4 O s 157 2.234267 6 Cl s
192 2.235038 7 Cl s 14 2.094198 1 O s
Vector 142 Occ=0.000000D+00 E= 1.634301D+00
MO Center= -9.8D-01, -8.4D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.360654 1 O s 68 -7.769897 3 O s
122 6.154215 5 C s 95 -5.011959 4 O s
44 -3.953065 2 N pz 43 3.177818 2 N py
64 3.166720 3 O s 42 -2.560979 2 N px
10 -2.377070 1 O s 157 -2.080699 6 Cl s
Vector 143 Occ=0.000000D+00 E= 1.708006D+00
MO Center= -7.2D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.637335 3 O s 10 3.480170 1 O s
41 -2.935691 2 N s 68 2.917252 3 O s
122 2.697644 5 C s 40 -2.642523 2 N pz
39 2.212341 2 N py 38 -2.141387 2 N px
123 -1.642865 5 C px 157 -1.431800 6 Cl s
Vector 144 Occ=0.000000D+00 E= 1.724490D+00
MO Center= -5.3D-01, -5.8D-01, 1.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.925287 1 O s 122 -3.450520 5 C s
64 -3.345849 3 O s 38 -3.194188 2 N px
40 -3.204775 2 N pz 39 2.805450 2 N py
37 -1.736958 2 N s 157 1.581066 6 Cl s
192 1.581558 7 Cl s 13 -1.452995 1 O pz
Vector 145 Occ=0.000000D+00 E= 1.797757D+00
MO Center= -5.2D-01, -8.1D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.765229 5 C s 91 -4.347049 4 O s
118 3.842169 5 C s 95 -3.281923 4 O s
37 -3.118422 2 N s 38 2.920424 2 N px
157 -2.690042 6 Cl s 192 -2.692567 7 Cl s
14 2.447095 1 O s 121 2.237589 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.817761D+00
MO Center= 1.4D-01, -4.6D-01, 6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.088391 4 O py 120 -0.999160 5 C py
124 0.790359 5 C py 133 -0.735642 5 C d 0
94 0.730304 4 O pz 121 -0.671581 5 C pz
157 0.605385 6 Cl s 192 -0.606111 7 Cl s
106 -0.545860 4 O d 0 125 0.531298 5 C pz
Vector 147 Occ=0.000000D+00 E= 1.836533D+00
MO Center= -4.8D-01, -8.3D-01, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.863100 5 C s 37 3.963158 2 N s
41 -3.767021 2 N s 157 -2.694915 6 Cl s
192 -2.690785 7 Cl s 10 -2.018580 1 O s
123 -1.989236 5 C px 14 1.732087 1 O s
64 -1.399074 3 O s 42 -1.306600 2 N px
Vector 148 Occ=0.000000D+00 E= 1.857213D+00
MO Center= -3.8D-01, -5.8D-01, 9.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.931026 5 C py 192 -0.911388 7 Cl s
157 0.906653 6 Cl s 39 0.851192 2 N py
125 0.627155 5 C pz 106 -0.620964 4 O d 0
40 0.573336 2 N pz 133 -0.515617 5 C d 0
66 -0.498901 3 O py 77 -0.495429 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.065554D+00
MO Center= -7.4D-01, -8.9D-01, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.646164 2 N d 0 12 0.602908 1 O py
50 0.598536 2 N d -2 39 -0.583844 2 N py
124 -0.543650 5 C py 25 -0.498849 1 O d 0
157 -0.500805 6 Cl s 192 0.499445 7 Cl s
79 0.490030 3 O d 0 27 -0.465901 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.148614D+00
MO Center= 3.7D-01, -3.9D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.696326 5 C s 95 -2.824868 4 O s
94 2.608889 4 O pz 118 2.619646 5 C s
41 2.240754 2 N s 157 -2.174004 6 Cl s
192 -2.173817 7 Cl s 121 2.010209 5 C pz
38 -1.637192 2 N px 93 -1.620419 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226169D+00
MO Center= 1.1D+00, 3.4D-01, -8.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.361663 8 Cl py 219 1.252410 8 Cl py
225 0.926647 8 Cl py 223 -0.914042 8 Cl pz
220 0.840700 8 Cl pz 151 -0.765012 6 Cl px
186 0.703642 7 Cl px 148 0.676064 6 Cl px
183 -0.631971 7 Cl px 226 0.622034 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.227037D+00
MO Center= -4.3D-01, 4.9D-01, -6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.321009 6 Cl py 149 -1.191478 6 Cl py
188 1.042966 7 Cl pz 185 -0.950844 7 Cl pz
155 -0.874622 6 Cl py 186 0.821228 7 Cl px
183 -0.769343 7 Cl px 191 -0.696143 7 Cl pz
189 -0.619168 7 Cl px 159 0.504694 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.242314D+00
MO Center= 4.8D-01, 2.6D-01, -5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.678670 5 C s 41 -2.966077 2 N s
37 2.580564 2 N s 91 -2.430985 4 O s
157 -2.249780 6 Cl s 192 -2.250145 7 Cl s
227 -2.069827 8 Cl s 68 1.729224 3 O s
38 1.547872 2 N px 92 1.409526 4 O px
Vector 154 Occ=0.000000D+00 E= 2.256820D+00
MO Center= -6.5D-01, -4.7D-01, 9.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.747930 2 N d 0 54 0.747858 2 N d 2
25 0.679739 1 O d 0 50 0.648860 2 N d -2
53 -0.646436 2 N d 1 77 0.644096 3 O d -2
66 0.609649 3 O py 12 -0.559229 1 O py
80 -0.496273 3 O d 1 67 0.409142 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.258408D+00
MO Center= 4.5D-01, 1.4D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.996252 4 O s 37 -2.272029 2 N s
122 -2.221807 5 C s 95 1.403424 4 O s
41 1.210823 2 N s 118 -1.214273 5 C s
92 -1.188363 4 O px 14 -1.092162 1 O s
38 -1.046793 2 N px 223 -0.968641 8 Cl pz
Vector 156 Occ=0.000000D+00 E= 2.265557D+00
MO Center= 2.8D-01, 1.9D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.268722 5 C s 157 -3.986136 6 Cl s
192 -3.986705 7 Cl s 91 -3.564147 4 O s
37 3.113903 2 N s 123 -2.693095 5 C px
95 -1.960682 4 O s 118 1.698293 5 C s
92 1.456730 4 O px 41 -1.372498 2 N s
Vector 157 Occ=0.000000D+00 E= 2.279254D+00
MO Center= 5.9D-01, 4.2D-01, -8.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.711451 6 Cl px 222 -0.688376 8 Cl py
186 -0.660362 7 Cl px 148 -0.639280 6 Cl px
219 0.632518 8 Cl py 183 0.597252 7 Cl px
223 -0.462016 8 Cl pz 220 0.424527 8 Cl pz
165 0.361629 6 Cl d 2 231 0.360445 8 Cl d -2
Vector 158 Occ=0.000000D+00 E= 2.306596D+00
MO Center= -2.0D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.324638 5 C s 37 2.645873 2 N s
227 -2.601726 8 Cl s 91 -2.141859 4 O s
123 1.845983 5 C px 64 -1.652090 3 O s
118 1.093691 5 C s 125 -0.963213 5 C pz
186 0.826079 7 Cl px 92 0.806996 4 O px
Vector 159 Occ=0.000000D+00 E= 2.344269D+00
MO Center= 6.8D-01, 4.3D-01, -8.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.602363 8 Cl d 0 199 0.401716 7 Cl d 1
238 -0.398893 8 Cl d 0 164 -0.396696 6 Cl d 1
235 0.349672 8 Cl d 2 157 0.338957 6 Cl s
192 -0.340646 7 Cl s 153 0.333765 6 Cl pz
196 0.309050 7 Cl d -2 232 0.283769 8 Cl d -1
Vector 160 Occ=0.000000D+00 E= 2.347990D+00
MO Center= -2.4D-01, 5.9D-01, -8.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.952468 6 Cl pz 187 0.913728 7 Cl py
150 -0.760661 6 Cl pz 120 0.735858 5 C py
184 -0.717244 7 Cl py 121 0.493965 5 C pz
141 0.488525 6 Cl s 176 -0.488584 7 Cl s
161 0.472617 6 Cl d -2 156 -0.435478 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.354669D+00
MO Center= 1.1D+00, 3.0D-01, -7.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.479815 5 C s 123 -1.564593 5 C px
157 -1.501981 6 Cl s 192 -1.501765 7 Cl s
64 -1.155871 3 O s 227 0.901355 8 Cl s
37 0.880827 2 N s 232 -0.687755 8 Cl d -1
38 -0.606257 2 N px 65 -0.593161 3 O px
Vector 162 Occ=0.000000D+00 E= 2.365178D+00
MO Center= 2.8D-01, 3.9D-01, -6.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.222925 5 C s 38 -1.106145 2 N px
227 -0.955614 8 Cl s 64 -0.942349 3 O s
94 0.844917 4 O pz 188 -0.816886 7 Cl pz
95 -0.768483 4 O s 152 0.764614 6 Cl py
10 0.694571 1 O s 185 0.697735 7 Cl pz
Vector 163 Occ=0.000000D+00 E= 2.368383D+00
MO Center= -8.5D-02, 5.2D-01, -7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.120535 6 Cl s 192 1.119725 7 Cl s
153 1.102413 6 Cl pz 187 1.054454 7 Cl py
150 -0.845969 6 Cl pz 124 -0.807015 5 C py
184 -0.774610 7 Cl py 120 0.630277 5 C py
141 0.555776 6 Cl s 176 -0.555675 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382782D+00
MO Center= 3.9D-02, 1.3D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.884573 5 C s 41 -2.182501 2 N s
64 2.082105 3 O s 157 -2.030688 6 Cl s
192 -2.032433 7 Cl s 37 -1.893631 2 N s
123 -1.662325 5 C px 38 1.489699 2 N px
10 1.298524 1 O s 95 -1.254835 4 O s
Vector 165 Occ=0.000000D+00 E= 2.407357D+00
MO Center= 2.5D-01, 3.2D-01, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.103945 6 Cl s 192 -1.101151 7 Cl s
124 0.913633 5 C py 188 -0.776360 7 Cl pz
152 -0.735967 6 Cl py 151 -0.632307 6 Cl px
125 0.613382 5 C pz 185 0.604689 7 Cl pz
149 0.540862 6 Cl py 141 -0.498372 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.440593D+00
MO Center= -1.8D-01, 1.8D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.061817 5 C s 157 -6.727645 6 Cl s
192 -6.727692 7 Cl s 123 -5.821830 5 C px
41 -5.464833 2 N s 37 4.047380 2 N s
64 -2.712642 3 O s 227 2.627607 8 Cl s
95 -2.119269 4 O s 91 -1.832439 4 O s
Vector 167 Occ=0.000000D+00 E= 2.462602D+00
MO Center= 3.8D-01, 3.6D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.929154 8 Cl s 123 -3.699218 5 C px
41 -2.877438 2 N s 91 -2.377500 4 O s
95 -1.701078 4 O s 125 1.681591 5 C pz
118 1.636219 5 C s 122 -1.345476 5 C s
10 1.127095 1 O s 40 -1.104213 2 N pz
Vector 168 Occ=0.000000D+00 E= 2.483070D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.605599 5 C d 0 163 -0.595763 6 Cl d 0
222 0.585041 8 Cl py 151 -0.574681 6 Cl px
168 0.577326 6 Cl d 0 197 -0.550614 7 Cl d -1
202 0.544853 7 Cl d -1 186 0.508335 7 Cl px
124 -0.480069 5 C py 219 -0.456124 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.494390D+00
MO Center= -3.1D-01, -1.2D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.996469 5 C s 68 3.464338 3 O s
64 3.333556 3 O s 10 -3.038164 1 O s
38 2.660474 2 N px 14 -2.332892 1 O s
41 -2.187625 2 N s 157 -2.032321 6 Cl s
192 -2.031913 7 Cl s 40 1.915615 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.517114D+00
MO Center= -3.1D-01, -4.1D-01, 7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.484431 2 N s 122 5.751568 5 C s
10 -4.522451 1 O s 64 -3.883840 3 O s
13 2.360933 1 O pz 65 -2.301202 3 O px
157 -2.194722 6 Cl s 192 -2.194459 7 Cl s
123 -2.167505 5 C px 41 -2.092532 2 N s
Vector 171 Occ=0.000000D+00 E= 2.531466D+00
MO Center= 4.9D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.532274 8 Cl d -2 165 0.498660 6 Cl d 2
189 0.480063 7 Cl px 236 0.450241 8 Cl d -2
154 -0.419658 6 Cl px 196 0.418275 7 Cl d -2
170 -0.409191 6 Cl d 2 225 -0.406416 8 Cl py
186 -0.382721 7 Cl px 234 0.367168 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.555725D+00
MO Center= 9.0D-01, 6.9D-02, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.246754 2 N s 10 -3.280506 1 O s
227 -2.523957 8 Cl s 38 1.998155 2 N px
13 1.452504 1 O pz 123 1.432880 5 C px
157 1.393449 6 Cl s 192 1.393907 7 Cl s
68 1.140033 3 O s 91 -1.105202 4 O s
Vector 173 Occ=0.000000D+00 E= 2.559183D+00
MO Center= -1.6D-01, 5.9D-01, -8.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.706748 6 Cl s 192 -1.706535 7 Cl s
124 0.763506 5 C py 190 0.711778 7 Cl py
167 0.571797 6 Cl d -1 155 0.557298 6 Cl py
162 -0.557248 6 Cl d -1 205 0.555702 7 Cl d 2
125 0.512655 5 C pz 200 -0.497251 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.572372D+00
MO Center= 6.4D-01, 1.6D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.731397 2 N s 10 -3.155210 1 O s
227 2.869963 8 Cl s 123 -2.308283 5 C px
13 1.550798 1 O pz 14 -1.544450 1 O s
157 -1.477533 6 Cl s 192 -1.477252 7 Cl s
40 1.296653 2 N pz 12 -1.150893 1 O py
Vector 175 Occ=0.000000D+00 E= 2.624878D+00
MO Center= -8.0D-01, -6.7D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.269341 5 C s 64 -4.484971 3 O s
10 3.287773 1 O s 65 -2.895612 3 O px
68 -2.753922 3 O s 38 -2.723378 2 N px
40 -2.671824 2 N pz 14 2.373538 1 O s
39 2.350924 2 N py 157 -2.245486 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.648155D+00
MO Center= 4.6D-01, 3.0D-01, -5.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.741306 5 C py 121 1.841795 5 C pz
141 1.624991 6 Cl s 176 -1.624723 7 Cl s
116 -0.753184 5 C py 187 0.743703 7 Cl py
151 0.648688 6 Cl px 157 0.603565 6 Cl s
192 -0.603479 7 Cl s 112 0.581949 5 C py
Vector 177 Occ=0.000000D+00 E= 2.659682D+00
MO Center= -1.9D-01, 1.7D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.874874 5 C s 157 -3.060172 6 Cl s
192 -3.059310 7 Cl s 41 -2.876334 2 N s
118 2.503237 5 C s 64 -2.271243 3 O s
123 -2.113008 5 C px 121 1.957781 5 C pz
38 -1.699647 2 N px 91 -1.637019 4 O s
Vector 178 Occ=0.000000D+00 E= 2.705816D+00
MO Center= -6.9D-01, -5.3D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.466904 5 C s 227 -2.267232 8 Cl s
68 -1.806537 3 O s 37 -1.717830 2 N s
10 1.508650 1 O s 42 -1.465259 2 N px
53 -1.401980 2 N d 1 121 1.363669 5 C pz
11 -1.231737 1 O px 157 -1.230298 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.801328D+00
MO Center= 1.9D-02, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.485911 5 C s 119 -3.867266 5 C px
211 2.446877 8 Cl s 157 -1.540019 6 Cl s
192 -1.540277 7 Cl s 121 1.366434 5 C pz
221 -1.354908 8 Cl px 227 -1.300738 8 Cl s
115 1.165388 5 C px 118 -1.072922 5 C s
Vector 180 Occ=0.000000D+00 E= 2.944563D+00
MO Center= 1.6D-01, 2.3D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.716887 5 C s 91 -3.395481 4 O s
37 2.385331 2 N s 141 -2.116990 6 Cl s
176 -2.116787 7 Cl s 94 1.700141 4 O pz
95 -1.665439 4 O s 64 -1.642042 3 O s
68 -1.506371 3 O s 187 1.452976 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.256143D+00
MO Center= 2.1D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.867569 6 Cl s 176 -2.866158 7 Cl s
120 2.532477 5 C py 187 1.962403 7 Cl py
121 1.706367 5 C pz 153 1.511346 6 Cl pz
116 1.484469 5 C py 151 1.339435 6 Cl px
117 1.000431 5 C pz 131 -0.929384 5 C d -2
Vector 182 Occ=0.000000D+00 E= 3.257287D+00
MO Center= 4.4D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.467325 5 C s 91 -4.483202 4 O s
121 3.113532 5 C pz 95 -2.908130 4 O s
227 -2.221468 8 Cl s 94 2.039512 4 O pz
211 1.987741 8 Cl s 117 1.908594 5 C pz
120 -1.913387 5 C py 118 1.695053 5 C s
Vector 183 Occ=0.000000D+00 E= 3.335351D+00
MO Center= 3.8D-01, 1.9D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.413923 5 C px 211 -3.141638 8 Cl s
141 2.168726 6 Cl s 176 2.168320 7 Cl s
221 2.103768 8 Cl px 122 -1.767482 5 C s
115 1.653957 5 C px 187 -1.509351 7 Cl py
91 -1.210231 4 O s 153 1.210860 6 Cl pz
Vector 184 Occ=0.000000D+00 E= 3.407439D+00
MO Center= 3.0D-01, 1.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.888683 5 C d 0 128 -0.774708 5 C d 0
131 -0.738635 5 C d -2 126 0.684699 5 C d -2
132 0.510625 5 C d -1 127 -0.451064 5 C d -1
93 -0.369622 4 O py 222 0.304617 8 Cl py
168 0.295272 6 Cl d 0 134 0.287439 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.450339D+00
MO Center= 2.7D-01, 2.0D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.886151 5 C d 1 10 0.867592 1 O s
119 0.809799 5 C px 134 -0.746932 5 C d 1
131 -0.740928 5 C d -2 40 -0.697777 2 N pz
126 0.660163 5 C d -2 91 -0.656369 4 O s
38 -0.630816 2 N px 141 0.603864 6 Cl s
Vector 186 Occ=0.000000D+00 E= 3.473881D+00
MO Center= 2.3D-01, 2.1D-01, -3.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.584525 5 C d -2 130 0.577789 5 C d 2
129 -0.544913 5 C d 1 128 0.522033 5 C d 0
116 -0.468050 5 C py 133 -0.445192 5 C d 0
135 -0.447101 5 C d 2 131 -0.391764 5 C d -2
134 0.389939 5 C d 1 184 0.366171 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.521507D+00
MO Center= 3.7D-01, 1.4D-01, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.669173 5 C s 41 -1.190402 2 N s
135 -0.978260 5 C d 2 130 0.968152 5 C d 2
119 -0.900217 5 C px 38 0.690349 2 N px
132 0.687485 5 C d -1 92 0.653128 4 O px
94 -0.620650 4 O pz 211 0.567873 8 Cl s
Vector 188 Occ=0.000000D+00 E= 3.619507D+00
MO Center= 3.7D-01, -6.2D-02, -2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.745244 4 O s 94 -1.617648 4 O pz
117 -1.502557 5 C pz 41 -1.344573 2 N s
93 1.128278 4 O py 37 -1.002596 2 N s
116 1.005973 5 C py 95 0.913226 4 O s
127 0.874559 5 C d -1 68 0.822677 3 O s
Vector 189 Occ=0.000000D+00 E= 3.684082D+00
MO Center= -7.6D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.365437 2 N py 31 -1.025197 2 N py
124 -0.923885 5 C py 36 0.916557 2 N pz
157 -0.770026 6 Cl s 192 0.771309 7 Cl s
32 -0.688176 2 N pz 39 -0.669984 2 N py
125 -0.620345 5 C pz 40 -0.449634 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.155952D+00
MO Center= -5.1D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.613146 5 C s 91 -2.076256 4 O s
34 1.780310 2 N px 64 1.570305 3 O s
92 1.542628 4 O px 96 -1.188146 4 O px
227 -1.127078 8 Cl s 30 -1.036361 2 N px
36 -1.005336 2 N pz 98 0.950941 4 O pz
Vector 191 Occ=0.000000D+00 E= 4.350805D+00
MO Center= -9.3D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.374257 5 C s 157 -2.008710 6 Cl s
192 -2.009039 7 Cl s 123 -1.661027 5 C px
36 -1.549593 2 N pz 10 1.476081 1 O s
64 -1.453158 3 O s 68 -1.369333 3 O s
14 1.356706 1 O s 35 1.282827 2 N py
Vector 192 Occ=0.000000D+00 E= 4.614613D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.389607 2 N s 10 -1.400267 1 O s
95 1.351537 4 O s 227 -1.282160 8 Cl s
64 -1.166163 3 O s 123 1.064714 5 C px
51 -0.958710 2 N d -1 41 -0.950137 2 N s
42 -0.814079 2 N px 46 0.747831 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.621658D+00
MO Center= -7.9D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.827103 2 N d 0 52 -0.685489 2 N d 0
49 0.546874 2 N d 2 54 -0.490868 2 N d 2
8 0.412916 1 O py 120 -0.397046 5 C py
46 0.367803 2 N d -1 141 -0.330118 6 Cl s
176 0.330135 7 Cl s 4 -0.296807 1 O py
Vector 194 Occ=0.000000D+00 E= 4.659875D+00
MO Center= -8.4D-01, -8.8D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.883564 2 N d -2 50 -0.676654 2 N d -2
48 -0.545367 2 N d 1 53 0.438040 2 N d 1
157 -0.398553 6 Cl s 192 0.398658 7 Cl s
120 -0.343546 5 C py 62 -0.334597 3 O py
47 -0.283567 2 N d 0 93 0.266630 4 O py
Vector 195 Occ=0.000000D+00 E= 4.829198D+00
MO Center= -8.8D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.654225 5 C s 14 1.294920 1 O s
227 -1.293699 8 Cl s 10 -1.241560 1 O s
68 -1.165716 3 O s 64 1.028197 3 O s
157 -1.023394 6 Cl s 192 -1.023815 7 Cl s
95 -1.005862 4 O s 52 0.823625 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.919655D+00
MO Center= -7.6D-01, -8.7D-01, 1.5D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.695474 2 N s 91 -1.340428 4 O s
41 -1.237746 2 N s 92 1.214674 4 O px
68 1.039916 3 O s 53 0.976748 2 N d 1
122 0.935498 5 C s 38 0.861557 2 N px
95 -0.864707 4 O s 48 -0.764349 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.951597D+00
MO Center= -7.8D-01, -7.7D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.069186 5 C py 157 0.942617 6 Cl s
192 -0.942060 7 Cl s 62 0.836759 3 O py
89 -0.740679 4 O py 125 0.717738 5 C pz
58 -0.677017 3 O py 8 0.635964 1 O py
66 -0.612443 3 O py 85 0.582397 4 O py
Vector 198 Occ=0.000000D+00 E= 4.972329D+00
MO Center= -8.4D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.023884 1 O py 4 -0.835583 1 O py
157 -0.737650 6 Cl s 192 0.737779 7 Cl s
9 0.687403 1 O pz 12 -0.680498 1 O py
62 -0.605368 3 O py 5 -0.560965 1 O pz
124 -0.552231 5 C py 58 0.499344 3 O py
Vector 199 Occ=0.000000D+00 E= 5.018797D+00
MO Center= -2.2D-01, -6.0D-01, 9.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.261794 5 C py 89 -1.117651 4 O py
157 1.097402 6 Cl s 192 -1.097986 7 Cl s
93 0.935059 4 O py 85 0.861598 4 O py
125 0.847340 5 C pz 90 -0.750358 4 O pz
97 -0.721573 4 O py 62 -0.696922 3 O py
Vector 200 Occ=0.000000D+00 E= 5.132532D+00
MO Center= -4.8D-01, -1.1D+00, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.552679 5 C s 64 1.467465 3 O s
7 1.287536 1 O px 10 -0.992615 1 O s
38 0.997203 2 N px 3 -0.894876 1 O px
54 -0.805686 2 N d 2 52 0.745950 2 N d 0
40 0.660989 2 N pz 91 0.657662 4 O s
Vector 201 Occ=0.000000D+00 E= 5.155296D+00
MO Center= -1.2D+00, -6.0D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.367565 5 C s 157 -1.950964 6 Cl s
192 -1.950774 7 Cl s 42 -1.913633 2 N px
227 -1.572452 8 Cl s 41 -1.536604 2 N s
68 -1.265166 3 O s 63 -1.106250 3 O pz
10 1.078869 1 O s 40 -0.986176 2 N pz
Vector 202 Occ=0.000000D+00 E= 5.279215D+00
MO Center= -2.6D-02, -7.4D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.026321 5 C s 91 1.600079 4 O s
64 -1.580622 3 O s 41 -1.546742 2 N s
157 -1.550837 6 Cl s 192 -1.550758 7 Cl s
88 -1.235098 4 O px 38 -1.227569 2 N px
37 1.075927 2 N s 53 -1.070292 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.567828D+00
MO Center= 1.0D-01, -6.0D-01, 8.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.350754 4 O pz 95 1.058312 4 O s
41 -0.938537 2 N s 10 -0.930331 1 O s
86 -0.914764 4 O pz 53 -0.851353 2 N d 1
89 -0.759941 4 O py 40 0.718088 2 N pz
88 -0.716978 4 O px 118 -0.566836 5 C s
Vector 204 Occ=0.000000D+00 E= 5.906952D+00
MO Center= -1.0D+00, -9.0D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.005881 2 N s 122 2.698885 5 C s
10 -2.249951 1 O s 64 -2.052465 3 O s
61 -1.251448 3 O px 41 -1.199849 2 N s
9 1.047972 1 O pz 95 -1.015145 4 O s
34 -0.846912 2 N px 227 -0.813934 8 Cl s
Vector 205 Occ=0.000000D+00 E= 6.266611D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.535969 1 O s 64 -3.310087 3 O s
36 -1.738653 2 N pz 34 -1.642523 2 N px
38 -1.525135 2 N px 35 1.503364 2 N py
40 -1.405966 2 N pz 122 -1.301552 5 C s
39 1.256023 2 N py 9 -1.232887 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.648826D+00
MO Center= -1.0D+00, -1.2D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.707084 1 O d -2 74 0.541341 3 O d 0
21 -0.467281 1 O d 1 23 -0.343879 1 O d -2
76 0.277969 3 O d 2 73 0.267358 3 O d -1
79 -0.257658 3 O d 0 22 0.233857 1 O d 2
26 0.225956 1 O d 1 19 -0.150938 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.660665D+00
MO Center= -1.1D+00, -8.0D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.537017 3 O d 0 72 -0.489293 3 O d -2
18 -0.447182 1 O d -2 157 0.430998 6 Cl s
192 -0.430034 7 Cl s 99 -0.359133 4 O d -2
73 0.314936 3 O d -1 124 0.307204 5 C py
20 0.297649 1 O d 0 79 -0.269438 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.724834D+00
MO Center= -5.9D-01, -1.5D+00, 2.4D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.980038 5 C s 64 -1.337202 3 O s
41 -1.277126 2 N s 10 1.211646 1 O s
123 -0.919232 5 C px 157 -0.922348 6 Cl s
192 -0.922108 7 Cl s 38 -0.873170 2 N px
22 0.866215 1 O d 2 40 -0.803665 2 N pz
Vector 209 Occ=0.000000D+00 E= 6.750597D+00
MO Center= -1.7D+00, -4.8D-01, 1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.157861 5 C s 157 -1.941733 6 Cl s
192 -1.941950 7 Cl s 123 -1.812131 5 C px
41 -1.724324 2 N s 10 -0.911753 1 O s
73 -0.834416 3 O d -1 37 0.784827 2 N s
227 0.751022 8 Cl s 91 -0.746070 4 O s
Vector 210 Occ=0.000000D+00 E= 6.820017D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.524141 4 O d -2 120 -0.478486 5 C py
102 -0.420458 4 O d 1 20 0.414381 1 O d 0
141 -0.376722 6 Cl s 176 0.376909 7 Cl s
103 0.353023 4 O d 2 76 0.331879 3 O d 2
104 -0.325088 4 O d -2 121 -0.321422 5 C pz
Vector 211 Occ=0.000000D+00 E= 6.859327D+00
MO Center= -3.1D-01, -6.7D-01, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.634337 4 O d -2 72 -0.482226 3 O d -2
101 -0.453180 4 O d 0 104 -0.401903 4 O d -2
77 0.326733 3 O d -2 102 -0.327277 4 O d 1
75 0.301936 3 O d 1 100 -0.297651 4 O d -1
106 0.297866 4 O d 0 20 -0.279238 1 O d 0
Vector 212 Occ=0.000000D+00 E= 6.877620D+00
MO Center= -4.5D-01, -7.1D-01, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.049091 5 C s 95 -1.600398 4 O s
157 -1.285576 6 Cl s 192 -1.285113 7 Cl s
123 -1.025710 5 C px 37 0.927896 2 N s
118 0.753560 5 C s 91 -0.700087 4 O s
41 -0.655348 2 N s 10 -0.610248 1 O s
Vector 213 Occ=0.000000D+00 E= 6.892329D+00
MO Center= -8.7D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.681842 1 O d 0 22 0.502746 1 O d 2
25 -0.486718 1 O d 0 39 -0.402010 2 N py
157 -0.383654 6 Cl s 192 0.384678 7 Cl s
27 -0.357470 1 O d 2 124 -0.342088 5 C py
76 -0.326036 3 O d 2 74 -0.322216 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.968782D+00
MO Center= -1.2D-01, -6.0D-01, 9.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.761105 4 O d 0 120 -0.566089 5 C py
106 -0.541206 4 O d 0 103 0.493169 4 O d 2
72 -0.389994 3 O d -2 121 -0.380032 5 C pz
108 -0.347176 4 O d 2 100 0.341446 4 O d -1
141 -0.335613 6 Cl s 176 0.335540 7 Cl s
Vector 215 Occ=0.000000D+00 E= 7.003334D+00
MO Center= -3.4D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.707782 5 C s 95 -1.317842 4 O s
157 -1.124333 6 Cl s 192 -1.124357 7 Cl s
64 -0.903104 3 O s 123 -0.759901 5 C px
38 -0.678736 2 N px 118 0.630918 5 C s
10 0.616180 1 O s 91 -0.601905 4 O s
Vector 216 Occ=0.000000D+00 E= 7.078163D+00
MO Center= -1.1D+00, -8.7D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.697034 5 C s 37 2.307055 2 N s
95 -2.303642 4 O s 157 -1.745995 6 Cl s
192 -1.746351 7 Cl s 118 1.672442 5 C s
91 -1.531703 4 O s 123 -0.993371 5 C px
121 0.805164 5 C pz 38 0.737281 2 N px
Vector 217 Occ=0.000000D+00 E= 7.195547D+00
MO Center= -6.7D-01, -1.2D+00, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.680610 2 N s 14 -2.498706 1 O s
10 -2.133289 1 O s 64 -1.534019 3 O s
13 1.252408 1 O pz 40 1.211143 2 N pz
12 -0.973546 1 O py 41 0.919406 2 N s
38 -0.912477 2 N px 122 -0.890517 5 C s
Vector 218 Occ=0.000000D+00 E= 7.205252D+00
MO Center= -1.4D+00, -6.9D-01, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.509341 3 O s 122 -2.949363 5 C s
14 -2.441458 1 O s 64 1.964563 3 O s
37 -1.871589 2 N s 38 1.748740 2 N px
65 1.465652 3 O px 157 1.218901 6 Cl s
192 1.218973 7 Cl s 42 1.198342 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278456D+00
MO Center= 2.5D-01, -6.3D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.503465 2 N s 118 1.411775 5 C s
91 -1.358956 4 O s 122 1.145654 5 C s
14 -0.989424 1 O s 95 -0.980026 4 O s
123 -0.905004 5 C px 119 0.762670 5 C px
10 -0.716404 1 O s 68 0.681220 3 O s
Vector 220 Occ=0.000000D+00 E= 7.414910D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.586284 5 C s 94 1.537565 4 O pz
37 -1.410431 2 N s 41 1.381885 2 N s
95 -1.068007 4 O s 93 -0.884408 4 O py
121 0.764711 5 C pz 107 0.737580 4 O d 1
108 0.729138 4 O d 2 92 -0.721617 4 O px
Vector 221 Occ=0.000000D+00 E= 9.745405D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.265092 6 Cl s 174 -2.264879 7 Cl s
138 -1.894038 6 Cl s 173 1.893860 7 Cl s
140 -1.482715 6 Cl s 175 1.482565 7 Cl s
157 -1.416589 6 Cl s 192 1.417044 7 Cl s
141 1.309454 6 Cl s 176 -1.309288 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.761430D+00
MO Center= 2.0D+00, 2.4D-01, -9.6D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.185443 5 C s 209 -3.189170 8 Cl s
123 -3.126853 5 C px 227 3.099407 8 Cl s
208 2.661528 8 Cl s 157 -2.503216 6 Cl s
192 -2.502832 7 Cl s 210 2.121068 8 Cl s
211 -1.942877 8 Cl s 41 -1.827555 2 N s
Vector 223 Occ=0.000000D+00 E= 9.777067D+00
MO Center= -4.3D-01, 6.4D-01, -8.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.943731 5 C s 41 -2.635177 2 N s
123 -2.304276 5 C px 139 -2.262604 6 Cl s
174 -2.262737 7 Cl s 157 -2.063099 6 Cl s
192 -2.062985 7 Cl s 138 1.884311 6 Cl s
173 1.884421 7 Cl s 141 -1.573049 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.349155D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.211219 5 C s 109 2.028416 5 C s
122 1.408673 5 C s 114 0.724063 5 C s
118 -0.642460 5 C s 157 -0.554926 6 Cl s
192 -0.554876 7 Cl s 91 -0.500040 4 O s
41 -0.375431 2 N s 94 0.336357 4 O pz
Vector 225 Occ=0.000000D+00 E= 2.583679D+01
MO Center= -4.3D-01, 6.4D-01, -8.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.236869 6 Cl py 143 2.216118 6 Cl py
182 1.841852 7 Cl pz 179 1.824774 7 Cl pz
149 -1.578395 6 Cl py 180 1.500303 7 Cl px
177 1.486384 7 Cl px 185 -1.299738 7 Cl pz
183 -1.058543 7 Cl px 145 -0.940674 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.584828D+01
MO Center= 1.3D+00, 3.5D-01, -9.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.381516 8 Cl py 213 2.359755 8 Cl py
219 -1.682333 8 Cl py 217 1.598847 8 Cl pz
214 1.584237 8 Cl pz 220 -1.129445 8 Cl pz
145 1.114370 6 Cl px 142 1.104074 6 Cl px
180 -1.095754 7 Cl px 177 -1.085629 7 Cl px
Vector 227 Occ=0.000000D+00 E= 2.589543D+01
MO Center= 1.1D+00, 3.9D-01, -9.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.848052 8 Cl pz 214 -1.831968 8 Cl pz
122 1.767026 5 C s 216 1.508677 8 Cl py
180 -1.490542 7 Cl px 213 1.495570 8 Cl py
177 -1.477462 7 Cl px 145 -1.419126 6 Cl px
142 -1.406683 6 Cl px 215 -1.308736 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600899D+01
MO Center= -2.4D-01, 6.2D-01, -8.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.689137 5 C s 182 -2.208394 7 Cl pz
179 -2.191523 7 Cl pz 146 1.649311 6 Cl py
143 1.636813 6 Cl py 185 1.579945 7 Cl pz
147 -1.545104 6 Cl pz 144 -1.533056 6 Cl pz
149 -1.181378 6 Cl py 157 -1.168872 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607291D+01
MO Center= 1.6D-01, 5.5D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.677256 6 Cl pz 144 1.665518 6 Cl pz
182 -1.420536 7 Cl pz 179 -1.410612 7 Cl pz
216 1.412967 8 Cl py 213 1.403201 8 Cl py
180 1.239683 7 Cl px 177 1.231022 7 Cl px
150 -1.207107 6 Cl pz 145 -1.160832 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607773D+01
MO Center= 4.3D-01, 5.0D-01, -8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.770307 7 Cl px 177 1.758029 7 Cl px
217 -1.712517 8 Cl pz 214 -1.700849 8 Cl pz
145 1.468754 6 Cl px 142 1.458611 6 Cl px
146 -1.299859 6 Cl py 143 -1.290831 6 Cl py
183 -1.275221 7 Cl px 220 1.235993 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.710859D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.251227 7 Cl py 181 2.244881 7 Cl py
184 -1.766226 7 Cl py 144 1.724902 6 Cl pz
147 1.720068 6 Cl pz 142 1.633966 6 Cl px
145 1.629521 6 Cl px 150 -1.352809 6 Cl pz
187 1.354564 7 Cl py 120 1.283369 5 C py
Vector 232 Occ=0.000000D+00 E= 2.732914D+01
MO Center= 1.5D+00, 3.2D-01, -9.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.066416 8 Cl px 215 3.052696 8 Cl px
122 -2.567523 5 C s 227 2.568498 8 Cl s
218 -2.425575 8 Cl px 118 1.860965 5 C s
221 1.856508 8 Cl px 211 -1.573596 8 Cl s
123 -1.367848 5 C px 119 0.993002 5 C px
Vector 233 Occ=0.000000D+00 E= 2.749173D+01
MO Center= -1.2D-01, 5.8D-01, -8.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.602564 5 C s 157 -2.369969 6 Cl s
192 -2.369844 7 Cl s 178 -2.325971 7 Cl py
181 -2.312896 7 Cl py 123 -1.984613 5 C px
144 1.888465 6 Cl pz 147 1.877980 6 Cl pz
184 1.852428 7 Cl py 119 1.739381 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545477D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302765 2 N s 28 2.151166 2 N s
64 -0.576371 3 O s 33 0.564866 2 N s
10 -0.506728 1 O s 41 -0.419568 2 N s
37 0.392750 2 N s 38 -0.271534 2 N px
65 -0.256875 3 O px 13 0.215110 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986347D+01
MO Center= -8.5D-01, -1.1D+00, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.848683 1 O s 1 1.770602 1 O s
56 -1.287311 3 O s 55 1.232833 3 O s
122 1.031642 5 C s 41 -0.731914 2 N s
83 -0.658187 4 O s 82 0.630311 4 O s
10 -0.472365 1 O s 91 -0.458770 4 O s
Vector 236 Occ=0.000000D+00 E= 4.989352D+01
MO Center= -2.6D-01, -5.6D-01, 9.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.942782 4 O s 82 1.858947 4 O s
56 1.302835 3 O s 55 -1.246786 3 O s
91 -0.783641 4 O s 118 0.447380 5 C s
68 -0.418541 3 O s 87 0.339379 4 O s
37 0.324319 2 N s 42 -0.270073 2 N px
Vector 237 Occ=0.000000D+00 E= 4.994555D+01
MO Center= -8.1D-01, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.471630 3 O s 2 -1.432424 1 O s
55 -1.406599 3 O s 1 1.369214 1 O s
83 1.146564 4 O s 82 -1.095727 4 O s
64 0.507469 3 O s 91 0.483619 4 O s
14 0.477608 1 O s 68 -0.462478 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157426D+02
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356838 6 Cl s 172 -1.356807 7 Cl s
136 -1.090729 6 Cl s 171 1.090703 7 Cl s
138 -1.030953 6 Cl s 173 1.030930 7 Cl s
139 0.706546 6 Cl s 174 -0.706530 7 Cl s
140 -0.336507 6 Cl s 175 0.336498 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157598D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.865074 8 Cl s 206 -1.499148 8 Cl s
208 -1.418177 8 Cl s 209 0.973547 8 Cl s
227 -0.624684 8 Cl s 123 0.503177 5 C px
210 -0.469988 8 Cl s 211 0.428989 8 Cl s
157 0.381217 6 Cl s 192 0.381159 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157899D+02
MO Center= -3.2D-01, 6.2D-01, -8.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.318967 6 Cl s 172 -1.319069 7 Cl s
122 1.282228 5 C s 136 1.060063 6 Cl s
171 1.060145 7 Cl s 138 1.003963 6 Cl s
173 1.004041 7 Cl s 123 -0.732942 5 C px
41 -0.693423 2 N s 139 -0.691160 6 Cl s
center of mass
--------------
x = 0.01184342 y = 0.01558866 z = -0.02687604
moments of inertia (a.u.)
------------------
1734.459377240273 -174.342111962679 351.863216430244
-174.342111962679 1888.733694504594 273.527803453832
351.863216430244 273.527803453832 1521.866576390346
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.005157 -0.012604 -0.012604 0.030364
1 0 1 0 0.111225 0.062340 0.062340 -0.013456
1 0 0 1 -0.167194 -0.087074 -0.087074 0.006954
2 2 0 0 -48.403541 -229.722066 -229.722066 411.040590
2 1 1 0 0.498578 -42.940683 -42.940683 86.379945
2 1 0 1 -0.235924 87.171549 87.171549 -174.579021
2 0 2 0 -47.901314 -191.664252 -191.664252 335.427190
2 0 1 1 1.575163 69.758348 69.758348 -137.941533
2 0 0 2 -49.015985 -284.132742 -284.132742 519.249499
Line search:
step= 1.00 grad=-5.0D-04 hess= 2.1D-04 energy= -1699.141708 mode=downhill
new step= 1.20 predicted energy= -1699.141716
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.53481751 -1.57047600 2.50248320
2 N 7.0000 -0.81474238 -0.89067856 1.57534803
3 O 8.0000 -1.83312864 -0.42315916 1.18932376
4 O 8.0000 0.45151023 -0.60753824 0.76714666
5 C 6.0000 0.34545378 0.18076439 -0.37467727
6 Cl 17.0000 -0.70100867 -0.55478468 -1.62866393
7 Cl 17.0000 -0.20931774 1.84595690 -0.01690943
8 Cl 17.0000 2.02632820 0.23516171 -0.96845829
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 656.6449460052
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0190277700 -0.0224385455 0.0235525626
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 533.6
Time prior to 1st pass: 533.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1416921708 -2.36D+03 8.68D-05 1.39D-04 541.5
d= 0,ls=0.0,diis 2 -1699.1417156359 -2.35D-05 2.06D-05 7.98D-06 549.6
d= 0,ls=0.0,diis 3 -1699.1417138630 1.77D-06 1.21D-05 2.87D-05 557.7
d= 0,ls=0.0,diis 4 -1699.1417163919 -2.53D-06 3.99D-06 2.03D-06 565.6
d= 0,ls=0.0,diis 5 -1699.1417165502 -1.58D-07 1.78D-06 3.43D-07 573.7
Total DFT energy = -1699.141716550194
One electron energy = -3648.480049227995
Coulomb energy = 1415.397842858887
Exchange-Corr. energy = -122.704456186320
Nuclear repulsion energy = 656.644946005235
Numeric. integr. density = 88.000000641325
Total iterative time = 40.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015944D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015904D+02
MO Center= -2.1D-01, 1.8D+00, -2.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.653421 7 Cl s 171 0.411199 7 Cl s
137 0.029228 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015904D+02
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.653421 6 Cl s 136 0.411199 6 Cl s
172 -0.029229 7 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924835D+01
MO Center= 4.5D-01, -6.1D-01, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551307 4 O s 83 0.469696 4 O s
Vector 5 Occ=2.000000D+00 E=-1.924290D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551284 3 O s 56 0.469701 3 O s
Vector 6 Occ=2.000000D+00 E=-1.923939D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551287 1 O s 2 0.469712 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465358D+01
MO Center= -8.1D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557536 2 N s 29 0.465610 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043303D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563353 5 C s 110 0.463523 5 C s
Vector 9 Occ=2.000000D+00 E=-9.508818D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610138 8 Cl s 208 0.497726 8 Cl s
207 -0.326967 8 Cl s 206 -0.121797 8 Cl s
210 0.060554 8 Cl s 227 0.045675 8 Cl s
123 -0.042442 5 C px 122 0.037151 5 C s
157 -0.033381 6 Cl s 192 -0.033382 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.504909D+00
MO Center= -2.2D-01, 1.8D+00, -4.7D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.604529 7 Cl s 173 0.493149 7 Cl s
172 -0.323963 7 Cl s 171 -0.120679 7 Cl s
139 0.082392 6 Cl s 138 0.067316 6 Cl s
175 0.060257 7 Cl s 122 0.056010 5 C s
137 -0.044205 6 Cl s 157 -0.037629 6 Cl s
Vector 11 Occ=2.000000D+00 E=-9.504908D+00
MO Center= -6.9D-01, -5.1D-01, -1.6D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.604554 6 Cl s 138 0.493141 6 Cl s
137 -0.323962 6 Cl s 136 -0.120679 6 Cl s
174 -0.082574 7 Cl s 173 -0.067253 7 Cl s
140 0.060099 6 Cl s 172 0.044198 7 Cl s
122 0.042554 5 C s 192 -0.035920 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.274421D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.161279 8 Cl px 214 -0.413568 8 Cl pz
215 0.314041 8 Cl px 217 -0.111841 8 Cl pz
218 0.050096 8 Cl px 213 0.039829 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.270295D+00
MO Center= -2.4D-01, 1.7D+00, -1.2D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.111443 7 Cl py 177 -0.352345 7 Cl px
181 0.300560 7 Cl py 179 0.252051 7 Cl pz
144 0.219377 6 Cl pz 142 0.179709 6 Cl px
143 0.133392 6 Cl py 180 -0.095283 7 Cl px
182 0.068159 7 Cl pz 147 0.059324 6 Cl pz
Vector 14 Occ=2.000000D+00 E=-7.270293D+00
MO Center= -6.7D-01, -4.0D-01, -1.5D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.835039 6 Cl pz 142 0.683975 6 Cl px
143 0.507809 6 Cl py 178 -0.292001 7 Cl py
147 0.225815 6 Cl pz 145 0.184961 6 Cl px
146 0.137324 6 Cl py 177 0.092547 7 Cl px
181 -0.078965 7 Cl py 179 -0.066231 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-7.263061D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.944194 8 Cl pz 213 -0.707948 8 Cl py
212 0.360532 8 Cl px 217 0.255236 8 Cl pz
216 -0.191374 8 Cl py 215 0.097457 8 Cl px
220 0.039872 8 Cl pz 219 -0.029899 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.262832D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009905 8 Cl py 214 0.678216 8 Cl pz
216 0.272995 8 Cl py 212 0.206897 8 Cl px
217 0.183334 8 Cl pz 215 0.055928 8 Cl px
219 0.042641 8 Cl py 220 0.028636 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.259240D+00
MO Center= -2.2D-01, 1.8D+00, -5.5D-02, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.161307 7 Cl pz 178 -0.322102 7 Cl py
182 0.313925 7 Cl pz 177 -0.185298 7 Cl px
143 0.137382 6 Cl py 144 -0.121875 6 Cl pz
181 -0.087072 7 Cl py 180 -0.050091 7 Cl px
185 0.049074 7 Cl pz 142 0.046802 6 Cl px
Vector 18 Occ=2.000000D+00 E=-7.259239D+00
MO Center= -6.9D-01, -5.0D-01, -1.6D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.884429 6 Cl py 144 -0.783797 6 Cl pz
142 0.300277 6 Cl px 146 0.239079 6 Cl py
147 -0.211877 6 Cl pz 179 -0.180538 7 Cl pz
145 0.081171 6 Cl px 178 0.050028 7 Cl py
182 -0.048803 7 Cl pz 149 0.037377 6 Cl py
Vector 19 Occ=2.000000D+00 E=-7.259041D+00
MO Center= -2.2D-01, 1.8D+00, -4.7D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.153137 7 Cl px 180 0.311715 7 Cl px
178 0.304673 7 Cl py 179 0.268493 7 Cl pz
142 -0.130774 6 Cl px 143 0.090687 6 Cl py
181 0.082359 7 Cl py 182 0.072578 7 Cl pz
144 0.051980 6 Cl pz 183 0.048705 7 Cl px
Vector 20 Occ=2.000000D+00 E=-7.259040D+00
MO Center= -6.9D-01, -5.1D-01, -1.6D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.955303 6 Cl px 143 -0.661369 6 Cl py
144 -0.380299 6 Cl pz 145 0.258237 6 Cl px
146 -0.178780 6 Cl py 177 0.157937 7 Cl px
147 -0.102803 6 Cl pz 180 0.042693 7 Cl px
178 0.041757 7 Cl py 148 0.040349 6 Cl px
Vector 21 Occ=2.000000D+00 E=-1.339309D+00
MO Center= -9.5D-01, -9.2D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420965 2 N s 60 0.265102 3 O s
6 0.261918 1 O s 10 0.176674 1 O s
64 0.175022 3 O s 29 -0.146797 2 N s
41 0.116410 2 N s 37 0.115478 2 N s
87 0.101458 4 O s 91 0.100075 4 O s
Vector 22 Occ=2.000000D+00 E=-1.171957D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356857 1 O s 60 -0.355188 3 O s
64 -0.264656 3 O s 10 0.261816 1 O s
36 0.136966 2 N pz 34 0.135821 2 N px
2 -0.123258 1 O s 56 0.122890 3 O s
35 -0.119751 2 N py 32 0.099621 2 N pz
Vector 23 Occ=2.000000D+00 E=-1.131452D+00
MO Center= 2.4D-01, -4.4D-01, 5.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.472846 4 O s 91 0.409729 4 O s
114 0.221579 5 C s 83 -0.164835 4 O s
122 -0.106662 5 C s 82 -0.103003 4 O s
60 -0.101179 3 O s 95 -0.096578 4 O s
6 -0.087829 1 O s 110 -0.078923 5 C s
Vector 24 Occ=2.000000D+00 E=-9.442079D-01
MO Center= 3.5D-01, 2.6D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.541780 5 C s 123 -0.291658 5 C px
157 -0.281249 6 Cl s 192 -0.281253 7 Cl s
210 -0.276517 8 Cl s 211 -0.263924 8 Cl s
140 -0.255680 6 Cl s 175 -0.255675 7 Cl s
114 -0.252032 5 C s 141 -0.248325 6 Cl s
Vector 25 Occ=2.000000D+00 E=-8.668137D-01
MO Center= 9.3D-01, 3.4D-01, -7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.476021 8 Cl s 211 0.427390 8 Cl s
209 -0.310606 8 Cl s 140 -0.263913 6 Cl s
175 -0.263858 7 Cl s 141 -0.239920 6 Cl s
176 -0.239870 7 Cl s 139 0.172871 6 Cl s
174 0.172835 7 Cl s 208 -0.167639 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.639296D-01
MO Center= -3.3D-01, 5.7D-01, -7.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.430663 6 Cl s 175 -0.430703 7 Cl s
141 0.390118 6 Cl s 176 -0.390158 7 Cl s
139 -0.281576 6 Cl s 174 0.281603 7 Cl s
138 -0.152088 6 Cl s 173 0.152102 7 Cl s
157 -0.107258 6 Cl s 192 0.107236 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.559948D-01
MO Center= -6.0D-02, -5.6D-01, 8.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.256504 2 N s 33 0.248772 2 N s
210 0.207039 8 Cl s 122 -0.200673 5 C s
211 0.196566 8 Cl s 6 -0.193119 1 O s
10 -0.193384 1 O s 64 -0.188548 3 O s
90 0.167651 4 O pz 114 -0.167152 5 C s
Vector 28 Occ=2.000000D+00 E=-6.518527D-01
MO Center= -9.2D-01, -6.5D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.314753 3 O s 60 0.282860 3 O s
33 -0.265336 2 N s 10 0.255457 1 O s
6 0.219539 1 O s 37 -0.195696 2 N s
114 -0.184210 5 C s 61 -0.133450 3 O px
118 -0.123256 5 C s 34 0.118350 2 N px
Vector 29 Occ=2.000000D+00 E=-6.245881D-01
MO Center= -8.8D-01, -8.8D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277125 2 N py 36 0.186013 2 N pz
31 0.183259 2 N py 39 0.160868 2 N py
62 0.152290 3 O py 8 0.150081 1 O py
32 0.123007 2 N pz 66 0.110485 3 O py
40 0.107974 2 N pz 12 0.106020 1 O py
Vector 30 Occ=2.000000D+00 E=-6.091311D-01
MO Center= -2.1D-01, -1.0D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.488860 5 C s 114 -0.262023 5 C s
118 -0.238283 5 C s 141 0.209895 6 Cl s
176 0.209895 7 Cl s 140 0.194581 6 Cl s
175 0.194580 7 Cl s 87 0.167192 4 O s
91 0.162640 4 O s 157 -0.158105 6 Cl s
Vector 31 Occ=2.000000D+00 E=-5.929117D-01
MO Center= -1.0D+00, -8.8D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.295041 1 O s 64 -0.278925 3 O s
6 0.221174 1 O s 60 -0.208580 3 O s
61 0.202901 3 O px 9 0.184479 1 O pz
34 -0.146133 2 N px 36 -0.143543 2 N pz
57 0.143146 3 O px 122 -0.138792 5 C s
Vector 32 Occ=2.000000D+00 E=-5.306863D-01
MO Center= 8.2D-01, -1.0D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.252057 8 Cl px 211 0.224651 8 Cl s
122 -0.186635 5 C s 115 -0.175709 5 C px
210 0.169005 8 Cl s 212 -0.168398 8 Cl px
117 0.152880 5 C pz 88 -0.140771 4 O px
91 -0.139411 4 O s 90 -0.129610 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.255829D-01
MO Center= -5.7D-02, 2.5D-01, -3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207767 5 C py 187 -0.204370 7 Cl py
141 0.175453 6 Cl s 176 -0.175443 7 Cl s
151 -0.167258 6 Cl px 153 -0.161230 6 Cl pz
117 0.139520 5 C pz 140 0.138630 6 Cl s
175 -0.138624 7 Cl s 89 0.137504 4 O py
Vector 34 Occ=2.000000D+00 E=-4.868683D-01
MO Center= 8.7D-02, -1.0D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.293153 5 C s 91 -0.211709 4 O s
123 -0.190703 5 C px 115 0.181894 5 C px
87 -0.180839 4 O s 221 -0.160891 8 Cl px
157 -0.151922 6 Cl s 192 -0.151915 7 Cl s
152 -0.147294 6 Cl py 187 0.141851 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.088670D-01
MO Center= 1.6D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.242069 4 O px 92 0.214797 4 O px
84 0.166352 4 O px 7 0.160060 1 O px
223 0.149633 8 Cl pz 11 0.141459 1 O px
61 0.141465 3 O px 186 -0.128645 7 Cl px
222 -0.124683 8 Cl py 221 0.118358 8 Cl px
Vector 36 Occ=2.000000D+00 E=-3.999428D-01
MO Center= -2.4D-01, -4.7D-01, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.209647 1 O py 12 0.179446 1 O py
89 -0.165427 4 O py 151 -0.152231 6 Cl px
93 -0.150175 4 O py 4 0.143301 1 O py
9 0.140764 1 O pz 222 0.139346 8 Cl py
186 0.136411 7 Cl px 188 -0.133510 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-3.960632D-01
MO Center= -6.0D-01, -5.1D-01, 9.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.233578 3 O py 89 -0.213850 4 O py
66 0.201778 3 O py 93 -0.197879 4 O py
58 0.159746 3 O py 63 0.156777 3 O pz
85 -0.147336 4 O py 90 -0.143574 4 O pz
8 -0.139346 1 O py 67 0.135438 3 O pz
Vector 38 Occ=2.000000D+00 E=-3.829696D-01
MO Center= -7.4D-01, -6.0D-01, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.298727 1 O px 11 0.257414 1 O px
3 0.205802 1 O px 63 0.200117 3 O pz
67 0.174438 3 O pz 186 0.156626 7 Cl px
59 0.138857 3 O pz 152 -0.136743 6 Cl py
151 0.134594 6 Cl px 62 -0.120936 3 O py
Vector 39 Occ=2.000000D+00 E=-3.727846D-01
MO Center= -2.3D-01, 1.9D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.290495 7 Cl pz 152 -0.242683 6 Cl py
153 0.208270 6 Cl pz 179 -0.180807 7 Cl pz
191 0.178762 7 Cl pz 7 -0.172888 1 O px
11 -0.154350 1 O px 143 0.151133 6 Cl py
155 -0.151021 6 Cl py 185 0.136333 7 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.692794D-01
MO Center= 6.4D-01, 2.1D-01, -5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.289359 8 Cl py 153 0.241411 6 Cl pz
187 0.240763 7 Cl py 223 0.194301 8 Cl pz
225 0.182131 8 Cl py 213 -0.180043 8 Cl py
144 -0.153741 6 Cl pz 178 -0.154226 7 Cl py
156 0.137033 6 Cl pz 219 0.136272 8 Cl py
Vector 41 Occ=2.000000D+00 E=-3.584031D-01
MO Center= 1.6D-01, 6.2D-02, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.289366 8 Cl pz 186 -0.206617 7 Cl px
151 -0.188244 6 Cl px 222 -0.181553 8 Cl py
214 -0.179371 8 Cl pz 226 0.175738 8 Cl pz
63 0.174138 3 O pz 67 0.156249 3 O pz
88 -0.150308 4 O px 92 -0.141213 4 O px
Vector 42 Occ=2.000000D+00 E=-3.406783D-01
MO Center= 6.5D-01, 3.5D-01, -7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.260283 8 Cl pz 151 0.237608 6 Cl px
186 0.234593 7 Cl px 221 0.220084 8 Cl px
222 -0.219897 8 Cl py 226 0.175014 8 Cl pz
188 -0.170110 7 Cl pz 153 -0.160021 6 Cl pz
214 -0.159928 8 Cl pz 154 0.154093 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.387571D-01
MO Center= -1.8D-01, 4.6D-01, -6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.381717 7 Cl pz 152 0.338915 6 Cl py
191 0.250282 7 Cl pz 179 -0.233685 7 Cl pz
155 0.221620 6 Cl py 143 -0.207076 6 Cl py
185 0.177375 7 Cl pz 153 -0.174778 6 Cl pz
149 0.157051 6 Cl py 222 0.142061 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.274381D-01
MO Center= 3.3D-01, 5.0D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.336064 7 Cl px 222 -0.285290 8 Cl py
151 -0.278145 6 Cl px 189 0.229755 7 Cl px
177 -0.204665 7 Cl px 225 -0.194018 8 Cl py
223 -0.191533 8 Cl pz 154 -0.189994 6 Cl px
152 0.188782 6 Cl py 213 0.173328 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.140081D-01
MO Center= -9.6D-01, -9.0D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.368041 2 N py 35 0.317640 2 N py
157 -0.265963 6 Cl s 192 0.266628 7 Cl s
40 0.246953 2 N pz 66 -0.244731 3 O py
12 -0.242575 1 O py 124 -0.220124 5 C py
36 0.213116 2 N pz 31 0.210931 2 N py
Vector 46 Occ=0.000000D+00 E=-8.001546D-02
MO Center= 2.3D-01, -4.3D-01, 5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.256984 8 Cl s 41 -1.134607 2 N s
123 -1.043530 5 C px 37 -0.590464 2 N s
157 -0.526711 6 Cl s 192 -0.526387 7 Cl s
68 0.408327 3 O s 228 -0.364620 8 Cl px
91 0.296190 4 O s 224 -0.286910 8 Cl px
Vector 47 Occ=0.000000D+00 E=-7.012140D-02
MO Center= 1.0D-01, 5.1D-01, -7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.538734 5 C s 157 -1.768923 6 Cl s
192 -1.768829 7 Cl s 227 -1.075259 8 Cl s
118 0.872602 5 C s 125 -0.570955 5 C pz
194 0.531899 7 Cl py 41 -0.495444 2 N s
124 0.463853 5 C py 114 0.438272 5 C s
Vector 48 Occ=0.000000D+00 E=-1.549935D-02
MO Center= -2.0D-01, 4.9D-01, -6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.277035 6 Cl s 192 -1.278241 7 Cl s
124 0.822471 5 C py 194 0.591837 7 Cl py
125 0.552424 5 C pz 120 0.469099 5 C py
160 0.470165 6 Cl pz 158 0.426017 6 Cl px
190 0.318907 7 Cl py 121 0.315115 5 C pz
Vector 49 Occ=0.000000D+00 E=-1.216716D-02
MO Center= 3.3D-01, 5.2D-02, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.679033 5 C s 123 -1.475011 5 C px
157 -1.478876 6 Cl s 192 -1.477458 7 Cl s
227 1.436399 8 Cl s 194 0.721975 7 Cl py
95 -0.662017 4 O s 160 -0.654277 6 Cl pz
14 -0.576114 1 O s 125 0.521760 5 C pz
Vector 50 Occ=0.000000D+00 E= 1.122654D-02
MO Center= 7.7D-01, 2.4D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.551656 8 Cl s 122 -3.670553 5 C s
123 -3.587453 5 C px 41 -2.520966 2 N s
228 -1.539227 8 Cl px 157 -1.038099 6 Cl s
192 -1.038138 7 Cl s 68 0.973375 3 O s
125 0.929023 5 C pz 14 0.905592 1 O s
Vector 51 Occ=0.000000D+00 E= 3.741032D-02
MO Center= 3.5D-01, 2.1D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.891768 2 N s 14 -2.184276 1 O s
122 1.816611 5 C s 157 -1.232670 6 Cl s
192 -1.236485 7 Cl s 125 -0.954647 5 C pz
44 0.946449 2 N pz 68 -0.905788 3 O s
228 -0.784322 8 Cl px 124 0.775687 5 C py
Vector 52 Occ=0.000000D+00 E= 3.816595D-02
MO Center= -1.8D-02, 3.1D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.922043 6 Cl s 192 -1.919486 7 Cl s
124 1.405276 5 C py 194 1.238907 7 Cl py
125 0.944882 5 C pz 160 0.899545 6 Cl pz
159 0.731976 6 Cl py 158 0.660952 6 Cl px
195 0.422746 7 Cl pz 190 -0.349771 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.357383D-02
MO Center= -2.6D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.850616 5 C s 123 -2.822151 5 C px
157 -2.684604 6 Cl s 192 -2.685056 7 Cl s
14 2.468507 1 O s 227 2.303217 8 Cl s
41 -1.766481 2 N s 44 -1.522320 2 N pz
194 1.345362 7 Cl py 68 -1.325994 3 O s
Vector 54 Occ=0.000000D+00 E= 6.883339D-02
MO Center= -9.9D-02, -1.7D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.373608 5 C s 125 -3.152814 5 C pz
157 -2.269304 6 Cl s 192 -2.269059 7 Cl s
124 2.165854 5 C py 227 -1.780388 8 Cl s
14 1.680591 1 O s 44 -1.455931 2 N pz
159 -1.314740 6 Cl py 195 1.297520 7 Cl pz
Vector 55 Occ=0.000000D+00 E= 7.397436D-02
MO Center= 3.8D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.052013 5 C py 157 2.659793 6 Cl s
192 -2.664852 7 Cl s 125 2.048106 5 C pz
229 -0.943721 8 Cl py 158 0.783518 6 Cl px
193 -0.768760 7 Cl px 230 -0.634465 8 Cl pz
123 0.622955 5 C px 195 0.515552 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.528300D-02
MO Center= 5.8D-01, 1.3D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.662915 5 C s 157 -3.237194 6 Cl s
192 -3.232820 7 Cl s 123 -2.783433 5 C px
68 -2.067298 3 O s 42 -1.785416 2 N px
41 1.453409 2 N s 95 1.083973 4 O s
230 -0.849264 8 Cl pz 124 0.751289 5 C py
Vector 57 Occ=0.000000D+00 E= 8.418673D-02
MO Center= -1.1D-01, 1.3D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.328275 5 C px 68 -2.846265 3 O s
227 -2.614480 8 Cl s 42 -2.361736 2 N px
95 1.548992 4 O s 41 1.406102 2 N s
228 1.204926 8 Cl px 14 1.188958 1 O s
125 -1.191819 5 C pz 43 0.984829 2 N py
Vector 58 Occ=0.000000D+00 E= 9.093313D-02
MO Center= 4.6D-01, 3.7D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.018119 6 Cl s 192 -2.017998 7 Cl s
124 1.380589 5 C py 125 0.926192 5 C pz
229 0.577127 8 Cl py 154 0.550405 6 Cl px
190 0.512998 7 Cl py 120 0.469586 5 C py
225 -0.439311 8 Cl py 189 -0.436011 7 Cl px
Vector 59 Occ=0.000000D+00 E= 9.518074D-02
MO Center= 9.7D-02, 6.5D-01, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.303890 5 C s 227 -7.692916 8 Cl s
41 7.036682 2 N s 125 -4.326851 5 C pz
123 4.092543 5 C px 157 -2.099374 6 Cl s
192 -2.099525 7 Cl s 124 2.066821 5 C py
14 -1.877008 1 O s 95 -1.863089 4 O s
Vector 60 Occ=0.000000D+00 E= 1.095029D-01
MO Center= 2.9D-01, 2.9D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.225751 5 C s 157 -11.056988 6 Cl s
192 -11.055797 7 Cl s 123 -8.390447 5 C px
41 -4.105867 2 N s 194 3.653500 7 Cl py
160 -3.157017 6 Cl pz 124 2.360111 5 C py
44 2.126390 2 N pz 159 -1.741460 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.187495D-01
MO Center= 6.7D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.859931 8 Cl py 124 -1.540043 5 C py
193 -1.483267 7 Cl px 192 1.291757 7 Cl s
157 -1.260698 6 Cl s 230 1.250486 8 Cl pz
158 1.207411 6 Cl px 125 -1.022633 5 C pz
160 -0.935484 6 Cl pz 194 -0.736299 7 Cl py
Vector 62 Occ=0.000000D+00 E= 1.189188D-01
MO Center= 3.4D-01, 2.1D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.308145 5 C s 227 -11.651457 8 Cl s
157 -10.419556 6 Cl s 192 -10.421952 7 Cl s
125 -5.366821 5 C pz 228 3.769286 8 Cl px
124 3.387569 5 C py 95 -3.367117 4 O s
158 -2.632464 6 Cl px 42 2.546766 2 N px
Vector 63 Occ=0.000000D+00 E= 1.203433D-01
MO Center= -2.3D-01, 5.2D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.926248 5 C py 157 6.162359 6 Cl s
192 -6.153616 7 Cl s 125 4.653931 5 C pz
195 -1.891767 7 Cl pz 159 -1.673522 6 Cl py
160 1.555427 6 Cl pz 123 1.417209 5 C px
193 -1.356413 7 Cl px 158 1.256332 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.270768D-01
MO Center= -3.6D-01, -6.4D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.968573 5 C s 157 -9.735603 6 Cl s
192 -9.735691 7 Cl s 227 -7.283642 8 Cl s
68 -5.877872 3 O s 95 -3.886459 4 O s
14 3.836724 1 O s 44 -3.521561 2 N pz
41 3.074019 2 N s 43 2.828085 2 N py
Vector 65 Occ=0.000000D+00 E= 1.367668D-01
MO Center= -3.9D-01, -3.1D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.151510 6 Cl s 192 -6.154736 7 Cl s
124 4.870919 5 C py 125 3.269751 5 C pz
43 -1.738895 2 N py 194 1.702355 7 Cl py
158 1.683500 6 Cl px 193 -1.199159 7 Cl px
44 -1.168385 2 N pz 160 1.126836 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.459307D-01
MO Center= 3.4D-01, 1.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.395210 5 C s 157 -9.565687 6 Cl s
192 -9.565012 7 Cl s 227 -6.420453 8 Cl s
41 -4.508588 2 N s 42 -3.661230 2 N px
194 2.835514 7 Cl py 158 -2.277862 6 Cl px
160 -2.083981 6 Cl pz 14 2.060969 1 O s
Vector 67 Occ=0.000000D+00 E= 1.622946D-01
MO Center= -1.1D+00, -2.8D-01, 7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.118738 5 C px 227 -12.571718 8 Cl s
157 8.322324 6 Cl s 192 8.322526 7 Cl s
122 -6.720438 5 C s 125 -4.109074 5 C pz
41 3.267157 2 N s 95 3.067024 4 O s
160 2.999617 6 Cl pz 194 -2.817226 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.713131D-01
MO Center= -2.9D-01, 3.3D-02, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.482415 6 Cl s 192 -5.482607 7 Cl s
194 2.271916 7 Cl py 160 1.828633 6 Cl pz
124 1.349279 5 C py 158 1.149581 6 Cl px
159 0.916722 6 Cl py 125 0.905916 5 C pz
141 -0.754128 6 Cl s 176 0.754024 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.751127D-01
MO Center= 4.7D-01, 3.9D-02, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.837885 2 N s 125 -6.528841 5 C pz
122 -4.844677 5 C s 124 3.885990 5 C py
123 2.429121 5 C px 44 -1.845158 2 N pz
230 1.835654 8 Cl pz 14 -1.616602 1 O s
195 1.511086 7 Cl pz 42 1.446512 2 N px
Vector 70 Occ=0.000000D+00 E= 1.935536D-01
MO Center= -3.6D-01, 7.0D-02, 6.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 38.047070 5 C s 227 -15.902035 8 Cl s
157 -10.862426 6 Cl s 192 -10.860956 7 Cl s
125 -6.175686 5 C pz 41 -4.312502 2 N s
228 4.313602 8 Cl px 124 3.957689 5 C py
159 -2.019980 6 Cl py 194 1.900212 7 Cl py
Vector 71 Occ=0.000000D+00 E= 2.242497D-01
MO Center= -6.3D-02, -3.0D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.132244 5 C s 123 -22.774468 5 C px
157 -18.514413 6 Cl s 192 -18.513467 7 Cl s
227 15.957779 8 Cl s 41 -11.141264 2 N s
194 4.664395 7 Cl py 68 4.037797 3 O s
160 -4.024187 6 Cl pz 44 3.423374 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.419258D-01
MO Center= -9.3D-01, -7.1D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.156125 6 Cl s 192 -7.145585 7 Cl s
124 3.951453 5 C py 125 2.654278 5 C pz
194 2.115050 7 Cl py 160 1.975980 6 Cl pz
16 -1.406551 1 O py 70 1.065445 3 O py
17 -0.944437 1 O pz 43 0.909728 2 N py
Vector 73 Occ=0.000000D+00 E= 2.481717D-01
MO Center= -2.7D-01, -6.2D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.074436 5 C s 157 -19.019241 6 Cl s
192 -19.015969 7 Cl s 123 -15.435120 5 C px
41 -7.020116 2 N s 227 6.199567 8 Cl s
194 4.842117 7 Cl py 160 -4.034532 6 Cl pz
42 3.546999 2 N px 124 2.790262 5 C py
Vector 74 Occ=0.000000D+00 E= 2.533068D-01
MO Center= -5.5D-01, -5.1D-01, 9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.282724 7 Cl s 157 6.225666 6 Cl s
124 5.978516 5 C py 125 4.020726 5 C pz
43 -2.753961 2 N py 44 -1.858473 2 N pz
70 1.855274 3 O py 16 1.449227 1 O py
194 1.338313 7 Cl py 71 1.242478 3 O pz
Vector 75 Occ=0.000000D+00 E= 2.549078D-01
MO Center= -2.6D-01, -7.7D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.120529 5 C s 227 -11.605221 8 Cl s
41 -9.313257 2 N s 42 -4.974163 2 N px
123 4.949649 5 C px 14 4.802352 1 O s
157 -2.860529 6 Cl s 192 -2.793330 7 Cl s
228 2.444748 8 Cl px 98 2.109700 4 O pz
Vector 76 Occ=0.000000D+00 E= 2.641855D-01
MO Center= -2.5D-01, -7.7D-01, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.714974 8 Cl s 122 -12.981006 5 C s
123 -12.531786 5 C px 125 5.544538 5 C pz
44 -4.131943 2 N pz 228 -3.840379 8 Cl px
43 2.716511 2 N py 14 2.510090 1 O s
71 2.238205 3 O pz 41 -1.936360 2 N s
Vector 77 Occ=0.000000D+00 E= 2.752163D-01
MO Center= -6.4D-01, -5.7D-01, 1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.333464 8 Cl s 123 -8.122886 5 C px
41 -7.505135 2 N s 122 -3.659674 5 C s
95 3.541439 4 O s 14 2.756126 1 O s
228 -1.896436 8 Cl px 157 -1.790055 6 Cl s
192 -1.786553 7 Cl s 71 1.564254 3 O pz
Vector 78 Occ=0.000000D+00 E= 2.960793D-01
MO Center= 8.4D-02, -6.5D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.204147 5 C py 157 6.581883 6 Cl s
192 -6.569111 7 Cl s 125 4.837137 5 C pz
43 2.894761 2 N py 97 -2.908921 4 O py
98 -1.954059 4 O pz 44 1.940607 2 N pz
70 -1.531593 3 O py 123 1.477547 5 C px
Vector 79 Occ=0.000000D+00 E= 3.015121D-01
MO Center= 2.5D-01, -3.0D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 45.036565 5 C s 41 -21.412994 2 N s
157 -17.648154 6 Cl s 192 -17.651091 7 Cl s
123 -10.126298 5 C px 68 5.692480 3 O s
44 4.948081 2 N pz 96 -4.370649 4 O px
194 4.369278 7 Cl py 160 -3.465876 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.128191D-01
MO Center= -3.0D-01, -8.6D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.950033 5 C s 157 -11.886892 6 Cl s
192 -11.883728 7 Cl s 123 -5.618597 5 C px
68 -5.185682 3 O s 14 -4.228675 1 O s
41 4.162720 2 N s 42 -3.813447 2 N px
95 -3.702132 4 O s 194 3.052675 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.313688D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.009168 5 C py 125 2.019570 5 C pz
194 -1.144330 7 Cl py 43 -1.026738 2 N py
190 0.966425 7 Cl py 229 -0.961981 8 Cl py
160 -0.883603 6 Cl pz 159 -0.850694 6 Cl py
97 -0.791831 4 O py 156 0.744494 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.335610D-01
MO Center= -2.4D-02, 8.5D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.585975 4 O s 44 3.820844 2 N pz
42 -3.650275 2 N px 227 -3.009905 8 Cl s
122 2.770852 5 C s 14 -2.542595 1 O s
228 1.961290 8 Cl px 43 -1.818434 2 N py
15 1.625371 1 O px 71 -1.588793 3 O pz
Vector 83 Occ=0.000000D+00 E= 3.411437D-01
MO Center= -3.6D-01, -2.2D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.440959 5 C s 123 -13.143266 5 C px
227 11.100316 8 Cl s 68 -10.348666 3 O s
157 -9.066082 6 Cl s 192 -9.066630 7 Cl s
125 5.938767 5 C pz 42 -5.387983 2 N px
98 4.448322 4 O pz 95 -3.775437 4 O s
Vector 84 Occ=0.000000D+00 E= 3.654757D-01
MO Center= -3.0D-01, -4.0D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.561999 5 C s 157 -13.457827 6 Cl s
192 -13.460195 7 Cl s 123 -9.598437 5 C px
95 -9.145248 4 O s 14 6.999503 1 O s
41 -6.252815 2 N s 44 -3.661073 2 N pz
194 3.535849 7 Cl py 160 -3.282425 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.766955D-01
MO Center= -3.7D-01, 3.9D-01, -4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.089061 6 Cl s 192 -1.076935 7 Cl s
155 0.935249 6 Cl py 195 -0.864055 7 Cl pz
190 0.847865 7 Cl py 191 0.772797 7 Cl pz
159 -0.736340 6 Cl py 154 0.541078 6 Cl px
124 0.536252 5 C py 43 0.478398 2 N py
Vector 86 Occ=0.000000D+00 E= 3.969921D-01
MO Center= -1.5D-01, -4.1D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.521339 8 Cl s 123 -9.690071 5 C px
95 -9.123964 4 O s 42 7.684750 2 N px
68 7.479618 3 O s 14 -5.813498 1 O s
157 -2.914212 6 Cl s 192 -2.915670 7 Cl s
118 2.796895 5 C s 228 -2.445394 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.025651D-01
MO Center= -3.1D-01, 4.1D-01, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.122015 5 C s 41 -6.753500 2 N s
123 -4.431640 5 C px 157 -4.123375 6 Cl s
192 -4.121641 7 Cl s 227 3.594927 8 Cl s
125 3.546624 5 C pz 95 2.768682 4 O s
42 -2.336401 2 N px 96 -2.125685 4 O px
Vector 88 Occ=0.000000D+00 E= 4.089780D-01
MO Center= 4.0D-01, 4.4D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.928832 5 C py 190 1.339369 7 Cl py
121 1.295921 5 C pz 154 1.149671 6 Cl px
43 1.123073 2 N py 156 0.932485 6 Cl pz
141 0.926915 6 Cl s 176 -0.926154 7 Cl s
189 -0.763603 7 Cl px 44 0.753296 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.199072D-01
MO Center= 1.3D+00, 3.8D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.391858 8 Cl s 123 -8.256073 5 C px
14 -4.044633 1 O s 41 -3.384347 2 N s
157 -3.095812 6 Cl s 192 -3.095516 7 Cl s
98 2.133899 4 O pz 125 1.988695 5 C pz
44 1.858179 2 N pz 95 1.789320 4 O s
Vector 90 Occ=0.000000D+00 E= 4.230165D-01
MO Center= 1.9D-01, 4.1D-01, -6.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.015202 2 N py 189 0.969668 7 Cl px
124 -0.891745 5 C py 225 0.890388 8 Cl py
154 -0.776734 6 Cl px 44 0.682591 2 N pz
193 -0.672805 7 Cl px 156 0.660029 6 Cl pz
158 0.637360 6 Cl px 125 -0.600969 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.264818D-01
MO Center= 7.7D-01, 4.6D-01, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.265759 8 Cl py 229 -1.254625 8 Cl py
193 1.115688 7 Cl px 189 -0.958170 7 Cl px
158 -0.883011 6 Cl px 226 0.852511 8 Cl pz
230 -0.843134 8 Cl pz 154 0.826157 6 Cl px
160 0.662520 6 Cl pz 159 0.582296 6 Cl py
Vector 92 Occ=0.000000D+00 E= 4.266149D-01
MO Center= -4.4D-02, 4.4D-01, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.080545 1 O s 44 -3.555732 2 N pz
68 -3.347243 3 O s 227 3.205035 8 Cl s
95 -2.916400 4 O s 122 -2.628731 5 C s
43 2.549596 2 N py 121 1.737307 5 C pz
123 -1.579867 5 C px 191 -1.550187 7 Cl pz
Vector 93 Occ=0.000000D+00 E= 4.325629D-01
MO Center= 3.8D-01, 2.3D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.629053 8 Cl s 123 -8.876552 5 C px
14 -7.785065 1 O s 42 7.104251 2 N px
68 6.211590 3 O s 122 -5.928791 5 C s
95 -3.857553 4 O s 43 -2.338198 2 N py
224 -2.206497 8 Cl px 41 2.140294 2 N s
Vector 94 Occ=0.000000D+00 E= 4.361722D-01
MO Center= -1.7D-01, 6.2D-01, -8.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.637202 5 C py 156 -1.371040 6 Cl pz
190 -1.159809 7 Cl py 125 1.100112 5 C pz
195 -1.093423 7 Cl pz 191 1.075455 7 Cl pz
159 -0.983662 6 Cl py 120 -0.949670 5 C py
160 0.730992 6 Cl pz 155 0.720646 6 Cl py
Vector 95 Occ=0.000000D+00 E= 4.442066D-01
MO Center= 8.2D-01, 1.1D-01, -4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.936064 5 C s 157 -11.899958 6 Cl s
192 -11.901760 7 Cl s 95 -8.268191 4 O s
14 7.361254 1 O s 227 -5.849769 8 Cl s
123 -5.468190 5 C px 68 -4.434873 3 O s
44 -4.122358 2 N pz 43 3.172220 2 N py
Vector 96 Occ=0.000000D+00 E= 4.583092D-01
MO Center= 4.0D-01, 3.8D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.980801 2 N py 70 -0.800951 3 O py
44 0.654992 2 N pz 71 -0.537683 3 O pz
97 -0.528728 4 O py 238 0.420799 8 Cl d 0
225 0.386427 8 Cl py 98 -0.353524 4 O pz
204 0.354546 7 Cl d 1 169 -0.327294 6 Cl d 1
Vector 97 Occ=0.000000D+00 E= 4.698997D-01
MO Center= -1.7D-01, -2.8D-01, 4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.192993 1 O s 122 7.983221 5 C s
68 -5.887938 3 O s 41 -5.575589 2 N s
125 5.399284 5 C pz 123 -4.275954 5 C px
42 -4.067759 2 N px 157 -3.336735 6 Cl s
192 -3.339891 7 Cl s 95 -3.135145 4 O s
Vector 98 Occ=0.000000D+00 E= 4.721690D-01
MO Center= -9.0D-02, 2.5D-01, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.535095 5 C s 157 -16.298928 6 Cl s
192 -16.301589 7 Cl s 123 -11.933081 5 C px
68 -6.734387 3 O s 227 6.692519 8 Cl s
95 -4.695680 4 O s 41 -4.094534 2 N s
194 3.758783 7 Cl py 98 3.713952 4 O pz
Vector 99 Occ=0.000000D+00 E= 4.810402D-01
MO Center= 4.3D-01, 2.0D-01, -4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.134888 5 C s 68 -7.395040 3 O s
14 5.582223 1 O s 157 -4.479779 6 Cl s
192 -4.483131 7 Cl s 44 -3.555102 2 N pz
42 -3.372847 2 N px 43 3.076717 2 N py
95 -3.028712 4 O s 227 -2.317340 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.822137D-01
MO Center= -1.3D-01, 5.4D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.646033 6 Cl pz 225 0.588630 8 Cl py
191 -0.543715 7 Cl pz 195 0.461687 7 Cl pz
203 0.431951 7 Cl d 0 190 0.405671 7 Cl py
226 0.395871 8 Cl pz 189 0.356795 7 Cl px
159 0.353297 6 Cl py 43 -0.344941 2 N py
Vector 101 Occ=0.000000D+00 E= 5.368645D-01
MO Center= -4.7D-01, 1.4D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.035156 5 C px 227 -5.247992 8 Cl s
68 5.213582 3 O s 95 4.725866 4 O s
122 -4.384535 5 C s 14 -4.350985 1 O s
157 3.184919 6 Cl s 192 3.195886 7 Cl s
44 2.475710 2 N pz 69 1.976169 3 O px
Vector 102 Occ=0.000000D+00 E= 5.403314D-01
MO Center= -1.3D-01, 3.1D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.204833 5 C s 123 -13.667764 5 C px
157 -13.067724 6 Cl s 192 -13.075565 7 Cl s
41 -10.008748 2 N s 227 7.876644 8 Cl s
95 -6.172929 4 O s 194 3.134552 7 Cl py
160 -2.842918 6 Cl pz 98 2.819063 4 O pz
Vector 103 Occ=0.000000D+00 E= 5.423813D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.081440 6 Cl s 192 -6.052701 7 Cl s
124 4.215497 5 C py 125 2.827663 5 C pz
120 1.697544 5 C py 160 1.370890 6 Cl pz
194 1.352867 7 Cl py 155 1.332828 6 Cl py
191 1.246191 7 Cl pz 121 1.137048 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.950449D-01
MO Center= 5.8D-01, -1.2D-01, -4.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.913685 5 C s 41 -12.130546 2 N s
157 -6.703866 6 Cl s 192 -6.702869 7 Cl s
98 3.983547 4 O pz 68 3.717052 3 O s
123 -3.616403 5 C px 96 -3.543924 4 O px
42 -2.019136 2 N px 97 -1.948345 4 O py
Vector 105 Occ=0.000000D+00 E= 6.396549D-01
MO Center= 3.6D-01, 5.0D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.144680 7 Cl px 225 -1.058502 8 Cl py
154 -0.928017 6 Cl px 193 -0.806124 7 Cl px
229 0.745370 8 Cl py 155 0.739060 6 Cl py
226 -0.710711 8 Cl pz 158 0.651337 6 Cl px
159 -0.522773 6 Cl py 230 0.500514 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.475342D-01
MO Center= -9.0D-02, 4.3D-01, -6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.831717 6 Cl s 192 -3.835199 7 Cl s
124 1.078520 5 C py 190 1.076247 7 Cl py
120 1.043400 5 C py 194 0.981238 7 Cl py
160 0.841560 6 Cl pz 154 0.816365 6 Cl px
156 0.792965 6 Cl pz 125 0.724230 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.670508D-01
MO Center= 4.8D-01, 4.4D-01, -8.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.666888 5 C s 157 -11.984398 6 Cl s
192 -11.981962 7 Cl s 123 -9.357142 5 C px
227 7.031671 8 Cl s 41 -6.701012 2 N s
194 2.800542 7 Cl py 98 2.728587 4 O pz
95 -2.334514 4 O s 160 -2.263413 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.999308D-01
MO Center= 2.1D-02, 3.5D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.562488 5 C s 123 -9.094668 5 C px
227 8.470584 8 Cl s 41 -6.348437 2 N s
157 -6.212841 6 Cl s 192 -6.210617 7 Cl s
125 3.013887 5 C pz 98 1.638197 4 O pz
194 1.615562 7 Cl py 228 -1.568568 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.281573D-01
MO Center= -6.5D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.366075 6 Cl s 192 -3.371413 7 Cl s
124 2.782980 5 C py 125 1.869029 5 C pz
39 1.642501 2 N py 40 1.102749 2 N pz
43 -1.045131 2 N py 158 0.734589 6 Cl px
44 -0.700451 2 N pz 35 -0.622185 2 N py
Vector 110 Occ=0.000000D+00 E= 7.366779D-01
MO Center= 4.4D-01, -9.0D-02, 1.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.135335 8 Cl s 123 -8.446572 5 C px
157 -4.438546 6 Cl s 192 -4.437694 7 Cl s
118 -2.917205 5 C s 14 -2.452439 1 O s
40 1.998035 2 N pz 228 -1.764270 8 Cl px
68 1.739421 3 O s 95 1.720088 4 O s
Vector 111 Occ=0.000000D+00 E= 8.137014D-01
MO Center= 2.0D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.591947 5 C py 121 1.740381 5 C pz
141 1.197713 6 Cl s 176 -1.197548 7 Cl s
124 -0.804195 5 C py 191 -0.691346 7 Cl pz
225 -0.693950 8 Cl py 155 -0.638725 6 Cl py
157 -0.623755 6 Cl s 192 0.623755 7 Cl s
Vector 112 Occ=0.000000D+00 E= 8.399187D-01
MO Center= -7.0D-01, -3.6D-01, 7.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.987935 2 N s 68 -5.123066 3 O s
227 -4.025157 8 Cl s 123 3.949161 5 C px
38 -2.981434 2 N px 125 -2.375961 5 C pz
14 -2.185680 1 O s 121 1.986561 5 C pz
118 1.744706 5 C s 40 1.528311 2 N pz
Vector 113 Occ=0.000000D+00 E= 8.659569D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.006373 6 Cl s 192 -4.015122 7 Cl s
124 2.290949 5 C py 125 1.535447 5 C pz
194 0.927830 7 Cl py 120 0.796123 5 C py
160 0.762115 6 Cl pz 97 -0.630407 4 O py
190 0.626308 7 Cl py 158 0.620050 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.821143D-01
MO Center= -5.3D-01, -4.7D-01, 8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.007234 5 C s 41 -10.556474 2 N s
157 -7.591433 6 Cl s 192 -7.588675 7 Cl s
123 -6.369268 5 C px 37 3.955231 2 N s
44 3.207889 2 N pz 118 -3.041882 5 C s
95 2.797971 4 O s 42 -2.365927 2 N px
Vector 115 Occ=0.000000D+00 E= 9.038111D-01
MO Center= -2.4D-01, -1.3D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.897502 5 C s 95 -8.199676 4 O s
157 -7.540120 6 Cl s 192 -7.538240 7 Cl s
123 -4.966976 5 C px 121 4.412262 5 C pz
118 3.567113 5 C s 68 3.338229 3 O s
120 -3.051126 5 C py 91 -2.585361 4 O s
Vector 116 Occ=0.000000D+00 E= 9.108484D-01
MO Center= 2.0D-01, -3.6D-01, 4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.458597 5 C s 118 -4.800360 5 C s
123 -4.446182 5 C px 37 4.111527 2 N s
10 -3.615635 1 O s 157 -3.450945 6 Cl s
192 -3.450145 7 Cl s 14 -3.348030 1 O s
119 -3.314496 5 C px 40 3.121761 2 N pz
Vector 117 Occ=0.000000D+00 E= 9.596856D-01
MO Center= -5.2D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.732307 5 C s 95 -5.571082 4 O s
38 2.472616 2 N px 157 -2.322728 6 Cl s
192 -2.323869 7 Cl s 227 -2.084250 8 Cl s
64 1.899810 3 O s 14 1.845100 1 O s
118 1.708055 5 C s 37 -1.605113 2 N s
Vector 118 Occ=0.000000D+00 E= 9.771370D-01
MO Center= 1.7D-01, -4.4D-01, 6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.303719 5 C s 157 -5.928191 6 Cl s
192 -5.926684 7 Cl s 41 -3.345712 2 N s
123 -3.258542 5 C px 227 -1.941139 8 Cl s
95 -1.695335 4 O s 119 1.395094 5 C px
194 1.401806 7 Cl py 14 1.364308 1 O s
Vector 119 Occ=0.000000D+00 E= 1.003627D+00
MO Center= -1.1D+00, -7.4D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.477372 5 C py 157 1.359908 6 Cl s
192 -1.360353 7 Cl s 66 -1.128585 3 O py
12 1.004088 1 O py 125 0.991582 5 C pz
70 0.833562 3 O py 67 -0.757388 3 O pz
16 -0.688864 1 O py 13 0.674710 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.017494D+00
MO Center= 1.8D-02, -4.7D-01, 6.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.096729 5 C py 125 1.408672 5 C pz
97 -1.321837 4 O py 157 1.275420 6 Cl s
192 -1.265855 7 Cl s 98 -0.885015 4 O pz
120 0.708030 5 C py 131 0.636835 5 C d -2
93 0.557034 4 O py 121 0.472509 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.027441D+00
MO Center= 1.4D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.082034 2 N s 122 -4.091412 5 C s
95 3.076785 4 O s 14 -3.034798 1 O s
157 2.598230 6 Cl s 192 2.602099 7 Cl s
10 -2.032206 1 O s 98 1.795048 4 O pz
96 -1.666289 4 O px 41 -1.645557 2 N s
Vector 122 Occ=0.000000D+00 E= 1.057046D+00
MO Center= -2.1D-01, -6.8D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.173225 1 O py 43 1.163620 2 N py
157 1.099750 6 Cl s 192 -1.100588 7 Cl s
16 -1.039552 1 O py 13 0.786173 1 O pz
44 0.780547 2 N pz 17 -0.698483 1 O pz
141 -0.653894 6 Cl s 176 0.654641 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.062498D+00
MO Center= -5.0D-01, -4.3D-01, 7.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.154958 5 C s 37 6.508256 2 N s
68 -6.342881 3 O s 157 -4.872366 6 Cl s
192 -4.874506 7 Cl s 118 4.793544 5 C s
95 -4.118913 4 O s 64 -3.615877 3 O s
42 -3.199453 2 N px 123 -3.093720 5 C px
Vector 124 Occ=0.000000D+00 E= 1.084634D+00
MO Center= -5.6D-01, -9.3D-01, 1.6D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.551967 2 N s 37 5.941213 2 N s
95 -5.460157 4 O s 68 -4.823286 3 O s
118 4.744535 5 C s 44 -2.007807 2 N pz
38 -1.967104 2 N px 11 1.884362 1 O px
14 -1.852097 1 O s 122 -1.775204 5 C s
Vector 125 Occ=0.000000D+00 E= 1.090287D+00
MO Center= -6.4D-01, -5.0D-01, 9.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.156358 2 N py 44 0.955557 2 N pz
66 0.942650 3 O py 70 -0.884492 3 O py
16 -0.849554 1 O py 124 -0.853790 5 C py
39 -0.720806 2 N py 12 0.714449 1 O py
67 0.687752 3 O pz 133 0.664384 5 C d 0
Vector 126 Occ=0.000000D+00 E= 1.091049D+00
MO Center= -7.5D-01, -6.1D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.927759 5 C s 14 9.612843 1 O s
68 -8.341336 3 O s 157 -5.942089 6 Cl s
192 -5.919112 7 Cl s 38 -5.044517 2 N px
40 -5.052905 2 N pz 10 4.837083 1 O s
123 -4.696433 5 C px 64 -4.428788 3 O s
Vector 127 Occ=0.000000D+00 E= 1.110303D+00
MO Center= -6.7D-01, 1.5D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.654014 6 Cl s 192 -2.656226 7 Cl s
141 -1.765204 6 Cl s 176 1.765979 7 Cl s
140 1.469621 6 Cl s 175 -1.469857 7 Cl s
194 1.211683 7 Cl py 160 1.007426 6 Cl pz
124 0.859534 5 C py 190 -0.735569 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.134590D+00
MO Center= -2.9D-01, -3.0D-01, 5.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.033945 5 C s 95 -4.887677 4 O s
118 4.575633 5 C s 157 -4.408195 6 Cl s
192 -4.408476 7 Cl s 37 4.229744 2 N s
14 -2.924638 1 O s 121 2.833845 5 C pz
91 -2.710867 4 O s 41 2.498581 2 N s
Vector 129 Occ=0.000000D+00 E= 1.160482D+00
MO Center= -6.6D-01, -3.7D-01, 7.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.475757 8 Cl s 123 -5.609945 5 C px
42 5.409934 2 N px 95 -4.997134 4 O s
14 -4.402253 1 O s 118 4.341766 5 C s
122 -3.527338 5 C s 68 3.229058 3 O s
211 -2.431650 8 Cl s 228 -2.196655 8 Cl px
Vector 130 Occ=0.000000D+00 E= 1.191209D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.772415 5 C py 157 2.559375 6 Cl s
192 -2.552152 7 Cl s 125 1.861155 5 C pz
93 1.776565 4 O py 97 -1.673230 4 O py
43 1.192549 2 N py 94 1.192192 4 O pz
98 -1.124744 4 O pz 44 0.801493 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204248D+00
MO Center= 5.2D-02, 5.0D-02, -9.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.179217 5 C px 122 -6.304213 5 C s
227 -6.073850 8 Cl s 157 4.756396 6 Cl s
192 4.758694 7 Cl s 118 -4.639975 5 C s
41 2.896435 2 N s 95 2.654347 4 O s
14 -2.561252 1 O s 141 2.316294 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229811D+00
MO Center= 1.1D+00, -1.8D-01, -6.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.580091 5 C s 41 -6.462893 2 N s
157 -5.272135 6 Cl s 192 -5.270221 7 Cl s
211 -4.672464 8 Cl s 123 -3.780365 5 C px
119 2.641666 5 C px 227 2.578831 8 Cl s
38 2.386058 2 N px 42 -2.326308 2 N px
Vector 133 Occ=0.000000D+00 E= 1.256223D+00
MO Center= -6.5D-02, 2.4D-01, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.232793 6 Cl s 176 -4.231231 7 Cl s
120 4.182309 5 C py 121 2.810266 5 C pz
157 -2.538945 6 Cl s 192 2.541575 7 Cl s
124 -2.080755 5 C py 190 1.537808 7 Cl py
125 -1.398652 5 C pz 140 -1.261600 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.279140D+00
MO Center= 2.5D-01, -7.4D-02, 3.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.982101 5 C s 211 3.556462 8 Cl s
95 -3.065203 4 O s 157 -2.926517 6 Cl s
192 -2.928549 7 Cl s 38 2.595305 2 N px
119 -2.585689 5 C px 121 2.439919 5 C pz
91 -2.147376 4 O s 118 -1.952364 5 C s
Vector 135 Occ=0.000000D+00 E= 1.308167D+00
MO Center= 8.8D-02, -7.1D-02, 7.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.356044 5 C s 157 -7.265209 6 Cl s
192 -7.265379 7 Cl s 14 6.404529 1 O s
41 -6.348684 2 N s 123 -5.099296 5 C px
68 -4.420091 3 O s 119 -3.853615 5 C px
141 -3.729856 6 Cl s 176 -3.730944 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.385108D+00
MO Center= -2.1D-01, -8.0D-01, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.642421 5 C s 37 -4.119607 2 N s
118 3.428057 5 C s 157 -2.910624 6 Cl s
192 -2.911393 7 Cl s 121 2.689865 5 C pz
40 2.208928 2 N pz 98 2.122741 4 O pz
120 -2.002749 5 C py 94 1.723546 4 O pz
Vector 137 Occ=0.000000D+00 E= 1.454344D+00
MO Center= -1.2D+00, -8.9D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.588561 3 O d 0 23 0.509079 1 O d -2
157 -0.511209 6 Cl s 192 0.498157 7 Cl s
26 -0.359669 1 O d 1 120 0.329845 5 C py
81 0.296395 3 O d 2 78 0.293022 3 O d -1
176 -0.244712 7 Cl s 141 0.242898 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.471192D+00
MO Center= -5.4D-01, -4.1D-01, 7.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.977349 5 C s 157 -3.826202 6 Cl s
192 -3.826756 7 Cl s 41 -3.748655 2 N s
123 -2.808616 5 C px 10 1.789881 1 O s
37 -1.634489 2 N s 119 -1.619725 5 C px
68 1.216084 3 O s 98 1.034995 4 O pz
Vector 139 Occ=0.000000D+00 E= 1.497508D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.432824 5 C s 41 6.261884 2 N s
68 -5.193270 3 O s 64 4.479943 3 O s
14 -4.380543 1 O s 10 4.226975 1 O s
37 -4.043501 2 N s 95 3.152288 4 O s
42 -1.951815 2 N px 157 1.881993 6 Cl s
Vector 140 Occ=0.000000D+00 E= 1.506449D+00
MO Center= -5.8D-01, -8.1D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.346001 5 C py 157 1.290318 6 Cl s
192 -1.281713 7 Cl s 141 1.077164 6 Cl s
176 -1.076461 7 Cl s 124 1.042921 5 C py
121 0.902936 5 C pz 125 0.699933 5 C pz
190 0.585888 7 Cl py 97 -0.574132 4 O py
Vector 141 Occ=0.000000D+00 E= 1.609586D+00
MO Center= -2.8D-01, -7.6D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.694851 4 O s 123 3.533778 5 C px
122 -3.454793 5 C s 68 -3.105760 3 O s
42 -2.770298 2 N px 227 -2.611488 8 Cl s
91 -2.592848 4 O s 157 2.292427 6 Cl s
192 2.293287 7 Cl s 37 1.977188 2 N s
Vector 142 Occ=0.000000D+00 E= 1.634641D+00
MO Center= -9.9D-01, -8.5D-01, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.381857 1 O s 68 -7.824420 3 O s
122 6.141253 5 C s 95 -4.893392 4 O s
44 -3.940301 2 N pz 43 3.178437 2 N py
64 3.186237 3 O s 42 -2.605418 2 N px
10 -2.445669 1 O s 157 -2.069610 6 Cl s
Vector 143 Occ=0.000000D+00 E= 1.707289D+00
MO Center= -7.0D-01, -8.1D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.543361 3 O s 10 3.324533 1 O s
41 -3.002186 2 N s 68 2.864948 3 O s
122 2.811814 5 C s 40 -2.549744 2 N pz
39 2.131243 2 N py 38 -2.049189 2 N px
123 -1.637897 5 C px 157 -1.471897 6 Cl s
Vector 144 Occ=0.000000D+00 E= 1.724312D+00
MO Center= -5.3D-01, -5.9D-01, 1.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.019110 1 O s 64 -3.459546 3 O s
122 -3.336504 5 C s 40 -3.299235 2 N pz
38 -3.259055 2 N px 39 2.882323 2 N py
37 -1.725209 2 N s 157 1.523203 6 Cl s
192 1.523606 7 Cl s 13 -1.478987 1 O pz
Vector 145 Occ=0.000000D+00 E= 1.799187D+00
MO Center= -5.2D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.684601 5 C s 91 -4.310797 4 O s
118 3.831540 5 C s 95 -3.287856 4 O s
37 -3.193259 2 N s 38 2.920273 2 N px
157 -2.652096 6 Cl s 192 -2.654628 7 Cl s
14 2.442014 1 O s 121 2.225235 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819011D+00
MO Center= 1.3D-01, -4.6D-01, 6.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.085769 4 O py 120 -1.003331 5 C py
124 0.774636 5 C py 94 0.729462 4 O pz
133 -0.726744 5 C d 0 121 -0.672441 5 C pz
192 -0.592263 7 Cl s 157 0.587363 6 Cl s
106 -0.534524 4 O d 0 125 0.520001 5 C pz
Vector 147 Occ=0.000000D+00 E= 1.835546D+00
MO Center= -4.8D-01, -8.2D-01, 1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.788703 5 C s 37 3.925797 2 N s
41 -3.738092 2 N s 157 -2.666831 6 Cl s
192 -2.661577 7 Cl s 10 -2.032249 1 O s
123 -1.961577 5 C px 14 1.718112 1 O s
64 -1.372559 3 O s 42 -1.310474 2 N px
Vector 148 Occ=0.000000D+00 E= 1.856806D+00
MO Center= -3.7D-01, -5.7D-01, 9.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.938023 5 C py 192 -0.912427 7 Cl s
157 0.906774 6 Cl s 39 0.837517 2 N py
106 -0.632804 4 O d 0 125 0.632383 5 C pz
40 0.564815 2 N pz 133 -0.530687 5 C d 0
66 -0.495877 3 O py 77 -0.494142 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.065215D+00
MO Center= -7.5D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.644455 2 N d 0 12 0.607186 1 O py
50 0.597598 2 N d -2 39 -0.592987 2 N py
124 -0.547544 5 C py 157 -0.505169 6 Cl s
25 -0.502164 1 O d 0 192 0.503888 7 Cl s
79 0.491285 3 O d 0 27 -0.467820 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.150322D+00
MO Center= 3.8D-01, -3.9D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.676796 5 C s 95 -2.829736 4 O s
94 2.604606 4 O pz 118 2.614794 5 C s
41 2.265077 2 N s 157 -2.163269 6 Cl s
192 -2.162916 7 Cl s 121 2.001241 5 C pz
38 -1.632682 2 N px 93 -1.616042 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226398D+00
MO Center= 9.4D-01, 3.3D-01, -7.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.310246 8 Cl py 219 1.205124 8 Cl py
223 -0.879489 8 Cl pz 225 0.878549 8 Cl py
220 0.808923 8 Cl pz 188 -0.701596 7 Cl pz
151 -0.646535 6 Cl px 185 0.637516 7 Cl pz
226 0.589726 8 Cl pz 148 0.561392 6 Cl px
Vector 152 Occ=0.000000D+00 E= 2.226934D+00
MO Center= -3.1D-01, 5.0D-01, -6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.231368 6 Cl py 149 -1.113008 6 Cl py
186 0.955014 7 Cl px 188 0.909302 7 Cl pz
183 -0.888802 7 Cl px 155 -0.826286 6 Cl py
185 -0.829447 7 Cl pz 189 -0.719159 7 Cl px
151 -0.611871 6 Cl px 191 -0.608065 7 Cl pz
Vector 153 Occ=0.000000D+00 E= 2.242564D+00
MO Center= 4.7D-01, 2.6D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.698983 5 C s 41 -2.967469 2 N s
37 2.597313 2 N s 91 -2.423565 4 O s
157 -2.261724 6 Cl s 192 -2.262239 7 Cl s
227 -2.060770 8 Cl s 68 1.716059 3 O s
38 1.544526 2 N px 92 1.408380 4 O px
Vector 154 Occ=0.000000D+00 E= 2.256856D+00
MO Center= -6.5D-01, -4.7D-01, 9.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.750854 2 N d 0 54 0.749455 2 N d 2
25 0.681225 1 O d 0 50 0.648397 2 N d -2
53 -0.647941 2 N d 1 77 0.645345 3 O d -2
66 0.612042 3 O py 12 -0.560927 1 O py
80 -0.496822 3 O d 1 67 0.410598 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.259133D+00
MO Center= 4.2D-01, 1.7D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.882162 4 O s 37 -2.168257 2 N s
122 -1.921856 5 C s 95 1.347325 4 O s
118 -1.177902 5 C s 41 1.147224 2 N s
92 -1.135942 4 O px 14 -1.074089 1 O s
38 -1.007639 2 N px 223 -0.946776 8 Cl pz
Vector 156 Occ=0.000000D+00 E= 2.266192D+00
MO Center= 3.1D-01, 1.7D-01, -3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.359679 5 C s 157 -4.017101 6 Cl s
192 -4.017739 7 Cl s 91 -3.641202 4 O s
37 3.169069 2 N s 123 -2.725954 5 C px
95 -2.020931 4 O s 118 1.749574 5 C s
92 1.481926 4 O px 41 -1.403471 2 N s
Vector 157 Occ=0.000000D+00 E= 2.279558D+00
MO Center= 5.9D-01, 4.2D-01, -8.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.715049 6 Cl px 222 -0.690162 8 Cl py
186 -0.664135 7 Cl px 148 -0.642684 6 Cl px
219 0.634091 8 Cl py 183 0.600818 7 Cl px
223 -0.463147 8 Cl pz 220 0.425521 8 Cl pz
165 0.361751 6 Cl d 2 231 0.362369 8 Cl d -2
Vector 158 Occ=0.000000D+00 E= 2.306748D+00
MO Center= -2.0D-01, 4.0D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.314050 5 C s 37 2.685046 2 N s
227 -2.589287 8 Cl s 91 -2.166880 4 O s
123 1.834863 5 C px 64 -1.661249 3 O s
118 1.110549 5 C s 125 -0.965865 5 C pz
186 0.826521 7 Cl px 92 0.819003 4 O px
Vector 159 Occ=0.000000D+00 E= 2.344645D+00
MO Center= 7.1D-01, 4.3D-01, -8.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.608153 8 Cl d 0 199 0.415103 7 Cl d 1
238 -0.403538 8 Cl d 0 164 -0.389392 6 Cl d 1
192 -0.353771 7 Cl s 157 0.351644 6 Cl s
235 0.350120 8 Cl d 2 196 0.297577 7 Cl d -2
232 0.287434 8 Cl d -1 153 0.285980 6 Cl pz
Vector 160 Occ=0.000000D+00 E= 2.348175D+00
MO Center= -2.7D-01, 5.9D-01, -8.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.963714 6 Cl pz 187 0.921266 7 Cl py
150 -0.769781 6 Cl pz 120 0.746542 5 C py
184 -0.722920 7 Cl py 121 0.501273 5 C pz
141 0.492704 6 Cl s 176 -0.492745 7 Cl s
161 0.462169 6 Cl d -2 156 -0.438472 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.354916D+00
MO Center= 1.1D+00, 3.0D-01, -7.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.399568 5 C s 123 -1.534757 5 C px
157 -1.466065 6 Cl s 192 -1.465716 7 Cl s
64 -1.175000 3 O s 37 0.894386 2 N s
227 0.893967 8 Cl s 232 -0.690125 8 Cl d -1
38 -0.616409 2 N px 65 -0.601125 3 O px
Vector 162 Occ=0.000000D+00 E= 2.365495D+00
MO Center= 2.9D-01, 3.9D-01, -6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.209590 5 C s 38 -1.117848 2 N px
227 -0.997345 8 Cl s 64 -0.971896 3 O s
94 0.856240 4 O pz 188 -0.814184 7 Cl pz
95 -0.759923 4 O s 152 0.762283 6 Cl py
185 0.695187 7 Cl pz 221 -0.678767 8 Cl px
Vector 163 Occ=0.000000D+00 E= 2.368464D+00
MO Center= -8.8D-02, 5.2D-01, -7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -1.111495 6 Cl s 192 1.110543 7 Cl s
153 1.105000 6 Cl pz 187 1.056262 7 Cl py
150 -0.848323 6 Cl pz 124 -0.800614 5 C py
184 -0.776192 7 Cl py 120 0.632712 5 C py
141 0.556591 6 Cl s 176 -0.556468 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.383133D+00
MO Center= 3.9D-02, 1.4D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.010544 5 C s 41 -2.211369 2 N s
157 -2.081242 6 Cl s 192 -2.083121 7 Cl s
64 2.060321 3 O s 37 -1.867690 2 N s
123 -1.694930 5 C px 38 1.477855 2 N px
10 1.284888 1 O s 95 -1.272994 4 O s
Vector 165 Occ=0.000000D+00 E= 2.407547D+00
MO Center= 2.5D-01, 3.2D-01, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.099122 6 Cl s 192 -1.095357 7 Cl s
124 0.910877 5 C py 188 -0.777974 7 Cl pz
152 -0.737940 6 Cl py 151 -0.632720 6 Cl px
125 0.611521 5 C pz 185 0.605935 7 Cl pz
149 0.542404 6 Cl py 141 -0.499746 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.440755D+00
MO Center= -1.8D-01, 1.8D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.997982 5 C s 157 -6.694015 6 Cl s
192 -6.694300 7 Cl s 123 -5.795842 5 C px
41 -5.431141 2 N s 37 4.085351 2 N s
64 -2.735221 3 O s 227 2.617039 8 Cl s
95 -2.124095 4 O s 91 -1.811094 4 O s
Vector 167 Occ=0.000000D+00 E= 2.462954D+00
MO Center= 3.8D-01, 3.6D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.941926 8 Cl s 123 -3.729585 5 C px
41 -2.924982 2 N s 91 -2.398526 4 O s
95 -1.725698 4 O s 125 1.696560 5 C pz
118 1.663404 5 C s 122 -1.237733 5 C s
68 1.104644 3 O s 10 1.090859 1 O s
Vector 168 Occ=0.000000D+00 E= 2.483088D+00
MO Center= -1.1D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.606809 5 C d 0 163 -0.593850 6 Cl d 0
222 0.584488 8 Cl py 151 -0.577159 6 Cl px
168 0.575364 6 Cl d 0 197 -0.551745 7 Cl d -1
202 0.545775 7 Cl d -1 186 0.510968 7 Cl px
124 -0.481410 5 C py 219 -0.455628 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.494003D+00
MO Center= -3.1D-01, -1.2D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.018850 5 C s 68 3.447434 3 O s
64 3.291185 3 O s 10 -3.066528 1 O s
38 2.644623 2 N px 14 -2.336418 1 O s
41 -2.174055 2 N s 157 -2.034543 6 Cl s
192 -2.034079 7 Cl s 40 1.916717 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.517481D+00
MO Center= -3.2D-01, -4.1D-01, 7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.502575 2 N s 122 5.617509 5 C s
10 -4.543602 1 O s 64 -3.889605 3 O s
13 2.367420 1 O pz 65 -2.302787 3 O px
157 -2.121985 6 Cl s 192 -2.121622 7 Cl s
123 -2.095165 5 C px 41 -2.024997 2 N s
Vector 171 Occ=0.000000D+00 E= 2.531698D+00
MO Center= 4.8D-01, 4.9D-01, -8.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.526449 8 Cl d -2 165 0.500715 6 Cl d 2
189 0.477780 7 Cl px 236 0.443731 8 Cl d -2
196 0.416905 7 Cl d -2 154 -0.413448 6 Cl px
170 -0.411265 6 Cl d 2 225 -0.406052 8 Cl py
186 -0.379012 7 Cl px 234 0.363140 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.555152D+00
MO Center= 9.1D-01, 7.2D-02, -3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.201616 2 N s 10 -3.241489 1 O s
227 -2.520039 8 Cl s 38 1.961486 2 N px
123 1.438899 5 C px 13 1.428614 1 O pz
157 1.395426 6 Cl s 192 1.395651 7 Cl s
68 1.097916 3 O s 91 -1.055929 4 O s
Vector 173 Occ=0.000000D+00 E= 2.558793D+00
MO Center= -1.5D-01, 5.9D-01, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.709492 6 Cl s 192 -1.709443 7 Cl s
124 0.765182 5 C py 190 0.712121 7 Cl py
167 0.567741 6 Cl d -1 155 0.554654 6 Cl py
162 -0.553264 6 Cl d -1 205 0.551413 7 Cl d 2
125 0.513796 5 C pz 200 -0.493172 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.572990D+00
MO Center= 6.4D-01, 1.7D-01, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.713931 2 N s 10 -3.115596 1 O s
227 2.898403 8 Cl s 123 -2.316948 5 C px
14 -1.543676 1 O s 13 1.531176 1 O pz
157 -1.484034 6 Cl s 192 -1.483562 7 Cl s
40 1.284268 2 N pz 12 -1.137927 1 O py
Vector 175 Occ=0.000000D+00 E= 2.624712D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.097597 5 C s 64 -4.489181 3 O s
10 3.358502 1 O s 65 -2.900879 3 O px
68 -2.820350 3 O s 38 -2.745511 2 N px
40 -2.691380 2 N pz 14 2.396290 1 O s
39 2.368648 2 N py 157 -2.175624 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.647451D+00
MO Center= 4.6D-01, 3.0D-01, -5.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.739566 5 C py 121 1.841165 5 C pz
141 1.620448 6 Cl s 176 -1.620029 7 Cl s
116 -0.756199 5 C py 187 0.741074 7 Cl py
151 0.647469 6 Cl px 157 0.599565 6 Cl s
192 -0.599230 7 Cl s 112 0.582610 5 C py
Vector 177 Occ=0.000000D+00 E= 2.660268D+00
MO Center= -1.9D-01, 1.7D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.888491 5 C s 157 -3.062133 6 Cl s
192 -3.061052 7 Cl s 41 -2.867570 2 N s
118 2.502157 5 C s 64 -2.336895 3 O s
123 -2.105490 5 C px 121 1.946299 5 C pz
38 -1.735400 2 N px 10 1.673538 1 O s
Vector 178 Occ=0.000000D+00 E= 2.706696D+00
MO Center= -6.9D-01, -5.3D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.427674 5 C s 227 -2.280417 8 Cl s
68 -1.815518 3 O s 37 -1.737192 2 N s
10 1.511485 1 O s 42 -1.458382 2 N px
53 -1.407550 2 N d 1 121 1.361396 5 C pz
11 -1.235001 1 O px 157 -1.214536 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.801629D+00
MO Center= 1.7D-02, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.513361 5 C s 119 -3.866708 5 C px
211 2.453389 8 Cl s 157 -1.550737 6 Cl s
192 -1.551046 7 Cl s 121 1.379503 5 C pz
221 -1.357623 8 Cl px 227 -1.300104 8 Cl s
115 1.163900 5 C px 118 -1.061020 5 C s
Vector 180 Occ=0.000000D+00 E= 2.943952D+00
MO Center= 1.6D-01, 2.2D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.722085 5 C s 91 -3.411600 4 O s
37 2.383935 2 N s 141 -2.105796 6 Cl s
176 -2.105601 7 Cl s 94 1.709857 4 O pz
95 -1.677766 4 O s 64 -1.635922 3 O s
68 -1.510968 3 O s 187 1.445365 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.257123D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.865335 6 Cl s 176 -2.860123 7 Cl s
120 2.526238 5 C py 187 1.959918 7 Cl py
121 1.717229 5 C pz 153 1.509919 6 Cl pz
116 1.478151 5 C py 151 1.339966 6 Cl px
117 1.005433 5 C pz 131 -0.928861 5 C d -2
Vector 182 Occ=0.000000D+00 E= 3.257740D+00
MO Center= 4.4D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.482810 5 C s 91 -4.496411 4 O s
121 3.117308 5 C pz 95 -2.917063 4 O s
227 -2.220243 8 Cl s 94 2.034826 4 O pz
211 1.979622 8 Cl s 120 -1.932207 5 C py
117 1.908617 5 C pz 118 1.697330 5 C s
Vector 183 Occ=0.000000D+00 E= 3.334990D+00
MO Center= 3.8D-01, 1.9D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.411557 5 C px 211 -3.152439 8 Cl s
141 2.159092 6 Cl s 176 2.158533 7 Cl s
221 2.109371 8 Cl px 122 -1.852881 5 C s
115 1.660476 5 C px 187 -1.504718 7 Cl py
153 1.207918 6 Cl pz 91 -1.178038 4 O s
Vector 184 Occ=0.000000D+00 E= 3.407889D+00
MO Center= 3.0D-01, 1.6D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.890252 5 C d 0 128 -0.775626 5 C d 0
131 -0.736587 5 C d -2 126 0.683815 5 C d -2
132 0.511046 5 C d -1 127 -0.451365 5 C d -1
93 -0.368776 4 O py 222 0.305695 8 Cl py
168 0.295118 6 Cl d 0 134 0.285605 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.450602D+00
MO Center= 2.7D-01, 2.0D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.883342 5 C d 1 10 0.872745 1 O s
119 0.811499 5 C px 131 -0.744014 5 C d -2
134 -0.746380 5 C d 1 40 -0.702164 2 N pz
126 0.662977 5 C d -2 91 -0.657198 4 O s
38 -0.639704 2 N px 39 0.602361 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473997D+00
MO Center= 2.4D-01, 2.1D-01, -3.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.585874 5 C d -2 130 0.578066 5 C d 2
129 -0.545760 5 C d 1 128 0.521532 5 C d 0
116 -0.462863 5 C py 135 -0.450551 5 C d 2
133 -0.447337 5 C d 0 131 -0.396628 5 C d -2
134 0.393944 5 C d 1 184 0.361095 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.521828D+00
MO Center= 3.7D-01, 1.4D-01, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.633916 5 C s 41 -1.189347 2 N s
135 -0.975688 5 C d 2 130 0.968129 5 C d 2
119 -0.895300 5 C px 38 0.684149 2 N px
132 0.683390 5 C d -1 92 0.648576 4 O px
94 -0.620789 4 O pz 211 0.560773 8 Cl s
Vector 188 Occ=0.000000D+00 E= 3.619511D+00
MO Center= 3.7D-01, -6.2D-02, -2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.749500 4 O s 94 -1.620155 4 O pz
117 -1.505629 5 C pz 41 -1.345638 2 N s
93 1.131451 4 O py 116 1.007824 5 C py
37 -0.994184 2 N s 95 0.920388 4 O s
127 0.876169 5 C d -1 68 0.829119 3 O s
Vector 189 Occ=0.000000D+00 E= 3.683946D+00
MO Center= -7.6D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.366211 2 N py 31 -1.025340 2 N py
36 0.917109 2 N pz 124 -0.915611 5 C py
157 -0.760292 6 Cl s 192 0.761918 7 Cl s
32 -0.688301 2 N pz 39 -0.669377 2 N py
125 -0.614804 5 C pz 40 -0.449263 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.154637D+00
MO Center= -5.1D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.595385 5 C s 91 -2.057624 4 O s
34 1.778044 2 N px 64 1.578960 3 O s
92 1.529837 4 O px 96 -1.184278 4 O px
227 -1.127508 8 Cl s 30 -1.036916 2 N px
36 -1.006260 2 N pz 98 0.945907 4 O pz
Vector 191 Occ=0.000000D+00 E= 4.353070D+00
MO Center= -9.3D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.325089 5 C s 157 -1.991153 6 Cl s
192 -1.991570 7 Cl s 123 -1.657948 5 C px
36 -1.549900 2 N pz 10 1.477216 1 O s
64 -1.458492 3 O s 68 -1.374226 3 O s
14 1.357151 1 O s 35 1.283812 2 N py
Vector 192 Occ=0.000000D+00 E= 4.613474D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.373489 2 N s 10 -1.399377 1 O s
95 1.358079 4 O s 227 -1.281974 8 Cl s
64 -1.165790 3 O s 123 1.066437 5 C px
51 -0.958325 2 N d -1 41 -0.937112 2 N s
42 -0.808560 2 N px 46 0.747483 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.620366D+00
MO Center= -7.9D-01, -9.0D-01, 1.6D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.824656 2 N d 0 52 -0.684449 2 N d 0
49 0.548028 2 N d 2 54 -0.492398 2 N d 2
8 0.413801 1 O py 120 -0.401600 5 C py
46 0.365597 2 N d -1 141 -0.332299 6 Cl s
176 0.332404 7 Cl s 4 -0.297374 1 O py
Vector 194 Occ=0.000000D+00 E= 4.658915D+00
MO Center= -8.4D-01, -8.8D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.882726 2 N d -2 50 -0.674677 2 N d -2
48 -0.543220 2 N d 1 53 0.435425 2 N d 1
157 -0.398454 6 Cl s 192 0.398659 7 Cl s
120 -0.339680 5 C py 62 -0.334123 3 O py
47 -0.289294 2 N d 0 93 0.266729 4 O py
Vector 195 Occ=0.000000D+00 E= 4.828258D+00
MO Center= -8.8D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.653287 5 C s 14 1.291084 1 O s
227 -1.281423 8 Cl s 10 -1.248347 1 O s
68 -1.167272 3 O s 64 1.042045 3 O s
157 -1.027957 6 Cl s 192 -1.028371 7 Cl s
95 -1.001601 4 O s 52 0.825536 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.917428D+00
MO Center= -7.6D-01, -8.6D-01, 1.5D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.707917 2 N s 91 -1.338343 4 O s
41 -1.275492 2 N s 92 1.229629 4 O px
68 1.026358 3 O s 122 1.023528 5 C s
53 0.967229 2 N d 1 38 0.863259 2 N px
95 -0.858919 4 O s 48 -0.760559 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.951831D+00
MO Center= -7.9D-01, -7.7D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.058706 5 C py 157 0.930221 6 Cl s
192 -0.929889 7 Cl s 62 0.839153 3 O py
89 -0.733310 4 O py 125 0.710746 5 C pz
58 -0.678746 3 O py 8 0.640804 1 O py
66 -0.615157 3 O py 85 0.576591 4 O py
Vector 198 Occ=0.000000D+00 E= 4.972690D+00
MO Center= -8.4D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.022422 1 O py 4 -0.834257 1 O py
157 -0.741779 6 Cl s 192 0.741605 7 Cl s
9 0.686500 1 O pz 12 -0.679583 1 O py
62 -0.605887 3 O py 5 -0.560129 1 O pz
124 -0.557958 5 C py 58 0.499688 3 O py
Vector 199 Occ=0.000000D+00 E= 5.019165D+00
MO Center= -2.1D-01, -6.0D-01, 9.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.269132 5 C py 89 -1.121771 4 O py
157 1.102870 6 Cl s 192 -1.103497 7 Cl s
93 0.937950 4 O py 85 0.864849 4 O py
125 0.852254 5 C pz 90 -0.753126 4 O pz
97 -0.723245 4 O py 62 -0.693104 3 O py
Vector 200 Occ=0.000000D+00 E= 5.131282D+00
MO Center= -5.2D-01, -1.1D+00, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.499867 3 O s 7 1.281317 1 O px
122 1.212715 5 C s 10 -1.041781 1 O s
38 1.007797 2 N px 3 -0.888327 1 O px
54 -0.817574 2 N d 2 52 0.760599 2 N d 0
40 0.710526 2 N pz 39 -0.683237 2 N py
Vector 201 Occ=0.000000D+00 E= 5.154090D+00
MO Center= -1.2D+00, -6.1D-01, 1.3D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.487460 5 C s 157 -1.993045 6 Cl s
192 -1.992817 7 Cl s 42 -1.930196 2 N px
227 -1.583123 8 Cl s 41 -1.556829 2 N s
68 -1.273299 3 O s 63 -1.086058 3 O pz
10 1.035134 1 O s 40 -0.954300 2 N pz
Vector 202 Occ=0.000000D+00 E= 5.280261D+00
MO Center= -2.4D-02, -7.3D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.022088 5 C s 91 1.619371 4 O s
41 -1.547967 2 N s 64 -1.549141 3 O s
157 -1.546249 6 Cl s 192 -1.546126 7 Cl s
88 -1.237714 4 O px 38 -1.208166 2 N px
37 1.074662 2 N s 53 -1.069715 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.569432D+00
MO Center= 1.1D-01, -6.0D-01, 8.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.353613 4 O pz 95 1.049578 4 O s
10 -0.943510 1 O s 41 -0.927402 2 N s
86 -0.916924 4 O pz 53 -0.854211 2 N d 1
89 -0.762796 4 O py 40 0.720075 2 N pz
88 -0.712368 4 O px 42 -0.561314 2 N px
Vector 204 Occ=0.000000D+00 E= 5.906358D+00
MO Center= -1.0D+00, -9.0D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.027797 2 N s 122 2.679980 5 C s
10 -2.256595 1 O s 64 -2.063068 3 O s
61 -1.253079 3 O px 41 -1.193175 2 N s
9 1.049118 1 O pz 95 -1.015034 4 O s
34 -0.843423 2 N px 227 -0.802289 8 Cl s
Vector 205 Occ=0.000000D+00 E= 6.267408D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.557293 1 O s 64 -3.330894 3 O s
36 -1.745837 2 N pz 34 -1.645480 2 N px
38 -1.535961 2 N px 35 1.508851 2 N py
40 -1.419515 2 N pz 122 -1.293310 5 C s
39 1.267387 2 N py 9 -1.236030 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.648422D+00
MO Center= -1.0D+00, -1.2D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.707813 1 O d -2 74 0.540383 3 O d 0
21 -0.467874 1 O d 1 23 -0.344342 1 O d -2
76 0.277418 3 O d 2 73 0.266869 3 O d -1
79 -0.257237 3 O d 0 22 0.234261 1 O d 2
26 0.226295 1 O d 1 19 -0.150948 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.659896D+00
MO Center= -1.1D+00, -8.0D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.537976 3 O d 0 72 -0.489294 3 O d -2
18 -0.446433 1 O d -2 157 0.430405 6 Cl s
192 -0.429371 7 Cl s 99 -0.359035 4 O d -2
73 0.315390 3 O d -1 124 0.307070 5 C py
20 0.297243 1 O d 0 79 -0.269933 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.724123D+00
MO Center= -5.9D-01, -1.5D+00, 2.4D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.932766 5 C s 64 -1.341053 3 O s
41 -1.263005 2 N s 10 1.215848 1 O s
123 -0.905372 5 C px 157 -0.902838 6 Cl s
192 -0.902647 7 Cl s 38 -0.873962 2 N px
22 0.865249 1 O d 2 40 -0.807441 2 N pz
Vector 209 Occ=0.000000D+00 E= 6.750022D+00
MO Center= -1.7D+00, -4.8D-01, 1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.146189 5 C s 157 -1.936519 6 Cl s
192 -1.936721 7 Cl s 123 -1.810380 5 C px
41 -1.727584 2 N s 10 -0.908449 1 O s
73 -0.831591 3 O d -1 37 0.787403 2 N s
227 0.755664 8 Cl s 91 -0.746696 4 O s
Vector 210 Occ=0.000000D+00 E= 6.820508D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.524395 4 O d -2 120 -0.477228 5 C py
102 -0.419980 4 O d 1 20 0.414342 1 O d 0
141 -0.375521 6 Cl s 176 0.375748 7 Cl s
103 0.351527 4 O d 2 76 0.332754 3 O d 2
104 -0.325111 4 O d -2 121 -0.320589 5 C pz
Vector 211 Occ=0.000000D+00 E= 6.858714D+00
MO Center= -3.1D-01, -6.7D-01, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.634220 4 O d -2 72 -0.483435 3 O d -2
101 -0.452887 4 O d 0 104 -0.401118 4 O d -2
77 0.327638 3 O d -2 102 -0.327268 4 O d 1
75 0.303072 3 O d 1 100 -0.297508 4 O d -1
106 0.297280 4 O d 0 20 -0.277851 1 O d 0
Vector 212 Occ=0.000000D+00 E= 6.877489D+00
MO Center= -4.6D-01, -7.0D-01, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.039259 5 C s 95 -1.595140 4 O s
157 -1.283498 6 Cl s 192 -1.282870 7 Cl s
123 -1.028876 5 C px 37 0.919972 2 N s
118 0.752798 5 C s 91 -0.702224 4 O s
41 -0.658146 2 N s 10 -0.621464 1 O s
Vector 213 Occ=0.000000D+00 E= 6.892014D+00
MO Center= -8.7D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.682913 1 O d 0 22 0.503038 1 O d 2
25 -0.487868 1 O d 0 39 -0.402793 2 N py
157 -0.382397 6 Cl s 192 0.383916 7 Cl s
27 -0.358007 1 O d 2 124 -0.341343 5 C py
76 -0.325987 3 O d 2 74 -0.322829 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.968938D+00
MO Center= -1.1D-01, -6.0D-01, 9.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.762297 4 O d 0 120 -0.568007 5 C py
106 -0.541925 4 O d 0 103 0.494524 4 O d 2
72 -0.387918 3 O d -2 121 -0.381278 5 C pz
108 -0.348092 4 O d 2 100 0.341769 4 O d -1
141 -0.336263 6 Cl s 176 0.336180 7 Cl s
Vector 215 Occ=0.000000D+00 E= 7.004183D+00
MO Center= -3.4D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.691849 5 C s 95 -1.311011 4 O s
157 -1.119677 6 Cl s 192 -1.119681 7 Cl s
64 -0.913087 3 O s 123 -0.760494 5 C px
38 -0.693967 2 N px 10 0.637685 1 O s
118 0.631227 5 C s 40 -0.597802 2 N pz
Vector 216 Occ=0.000000D+00 E= 7.078253D+00
MO Center= -1.1D+00, -8.7D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.717246 5 C s 95 -2.317313 4 O s
37 2.270707 2 N s 157 -1.753739 6 Cl s
192 -1.754207 7 Cl s 118 1.680191 5 C s
91 -1.534479 4 O s 123 -0.998680 5 C px
121 0.807656 5 C pz 38 0.739394 2 N px
Vector 217 Occ=0.000000D+00 E= 7.194867D+00
MO Center= -7.0D-01, -1.2D+00, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.778542 2 N s 14 -2.392797 1 O s
10 -2.121963 1 O s 64 -1.628768 3 O s
13 1.232919 1 O pz 40 1.162336 2 N pz
38 -0.987576 2 N px 12 -0.961210 1 O py
41 0.925240 2 N s 44 0.785553 2 N pz
Vector 218 Occ=0.000000D+00 E= 7.206177D+00
MO Center= -1.4D+00, -7.2D-01, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.508854 3 O s 122 -2.959067 5 C s
14 -2.537198 1 O s 64 1.886820 3 O s
37 -1.729598 2 N s 38 1.698389 2 N px
65 1.428684 3 O px 157 1.217977 6 Cl s
192 1.218070 7 Cl s 42 1.203907 2 N px
Vector 219 Occ=0.000000D+00 E= 7.276707D+00
MO Center= 2.5D-01, -6.3D-01, 8.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.488243 2 N s 118 1.411545 5 C s
91 -1.349072 4 O s 122 1.095098 5 C s
14 -1.021549 1 O s 95 -0.968361 4 O s
123 -0.892878 5 C px 119 0.763062 5 C px
10 -0.731291 1 O s 68 0.710696 3 O s
Vector 220 Occ=0.000000D+00 E= 7.414833D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.589512 5 C s 94 1.535199 4 O pz
37 -1.408392 2 N s 41 1.373091 2 N s
95 -1.076851 4 O s 93 -0.884487 4 O py
121 0.767663 5 C pz 107 0.737798 4 O d 1
108 0.726912 4 O d 2 92 -0.713384 4 O px
Vector 221 Occ=0.000000D+00 E= 9.745295D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264950 6 Cl s 174 -2.264772 7 Cl s
138 -1.893987 6 Cl s 173 1.893838 7 Cl s
140 -1.482411 6 Cl s 175 1.482286 7 Cl s
157 -1.415525 6 Cl s 192 1.415930 7 Cl s
141 1.309148 6 Cl s 176 -1.309009 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.761576D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.198984 5 C s 209 -3.188197 8 Cl s
123 -3.133304 5 C px 227 3.106216 8 Cl s
208 2.660725 8 Cl s 157 -2.508181 6 Cl s
192 -2.507803 7 Cl s 210 2.120358 8 Cl s
211 -1.942859 8 Cl s 41 -1.841590 2 N s
Vector 223 Occ=0.000000D+00 E= 9.777839D+00
MO Center= -4.3D-01, 6.4D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.937203 5 C s 41 -2.630529 2 N s
123 -2.296875 5 C px 139 -2.262063 6 Cl s
174 -2.262158 7 Cl s 157 -2.057238 6 Cl s
192 -2.057151 7 Cl s 138 1.883787 6 Cl s
173 1.883867 7 Cl s 141 -1.571900 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.349367D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.211473 5 C s 109 2.028495 5 C s
122 1.422487 5 C s 114 0.725322 5 C s
118 -0.635988 5 C s 157 -0.558754 6 Cl s
192 -0.558696 7 Cl s 91 -0.506712 4 O s
41 -0.377343 2 N s 94 0.338933 4 O pz
Vector 225 Occ=0.000000D+00 E= 2.583626D+01
MO Center= -4.3D-01, 6.4D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.238423 6 Cl py 143 2.217645 6 Cl py
182 1.847311 7 Cl pz 179 1.830171 7 Cl pz
149 -1.579474 6 Cl py 180 1.490125 7 Cl px
177 1.476290 7 Cl px 185 -1.303557 7 Cl pz
183 -1.051319 7 Cl px 145 -0.930545 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.584884D+01
MO Center= 1.3D+00, 3.5D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.378216 8 Cl py 213 2.356491 8 Cl py
219 -1.680033 8 Cl py 217 1.596614 8 Cl pz
214 1.582029 8 Cl pz 145 1.125135 6 Cl px
220 -1.127889 8 Cl pz 142 1.114740 6 Cl px
180 -1.112815 7 Cl px 177 -1.102535 7 Cl px
Vector 227 Occ=0.000000D+00 E= 2.589593D+01
MO Center= 1.1D+00, 3.9D-01, -9.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.843140 8 Cl pz 214 -1.827104 8 Cl pz
122 1.762223 5 C s 216 1.506545 8 Cl py
180 -1.492088 7 Cl px 213 1.493461 8 Cl py
177 -1.478996 7 Cl px 145 -1.420753 6 Cl px
142 -1.408297 6 Cl px 215 -1.314512 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600896D+01
MO Center= -2.4D-01, 6.2D-01, -8.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.696769 5 C s 182 -2.213474 7 Cl pz
179 -2.196556 7 Cl pz 146 1.657354 6 Cl py
143 1.644787 6 Cl py 185 1.583513 7 Cl pz
147 -1.545144 6 Cl pz 144 -1.533093 6 Cl pz
149 -1.187054 6 Cl py 157 -1.171863 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607362D+01
MO Center= 1.6D-01, 5.5D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.679004 6 Cl pz 144 1.667259 6 Cl pz
182 -1.422802 7 Cl pz 179 -1.412868 7 Cl pz
216 1.412485 8 Cl py 213 1.402731 8 Cl py
180 1.236149 7 Cl px 177 1.227519 7 Cl px
150 -1.208381 6 Cl pz 145 -1.157607 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607748D+01
MO Center= 4.3D-01, 5.0D-01, -8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.772722 7 Cl px 177 1.760417 7 Cl px
217 -1.717437 8 Cl pz 214 -1.705727 8 Cl pz
145 1.472291 6 Cl px 142 1.462117 6 Cl px
146 -1.288550 6 Cl py 143 -1.279589 6 Cl py
183 -1.276883 7 Cl px 220 1.239476 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.710799D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.250323 7 Cl py 181 2.243997 7 Cl py
184 -1.765409 7 Cl py 144 1.722928 6 Cl pz
147 1.718113 6 Cl pz 142 1.634709 6 Cl px
145 1.630278 6 Cl px 150 -1.351169 6 Cl pz
187 1.353382 7 Cl py 120 1.282783 5 C py
Vector 232 Occ=0.000000D+00 E= 2.733033D+01
MO Center= 1.5D+00, 3.2D-01, -9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.052397 8 Cl px 215 3.038715 8 Cl px
122 -2.623377 5 C s 227 2.562720 8 Cl s
218 -2.414580 8 Cl px 118 1.867853 5 C s
221 1.847931 8 Cl px 211 -1.567066 8 Cl s
123 -1.343961 5 C px 214 -0.984364 8 Cl pz
Vector 233 Occ=0.000000D+00 E= 2.748801D+01
MO Center= -1.1D-01, 5.8D-01, -8.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.543421 5 C s 157 -2.352073 6 Cl s
192 -2.351941 7 Cl s 178 -2.316853 7 Cl py
181 -2.303921 7 Cl py 123 -1.991686 5 C px
144 1.883057 6 Cl pz 147 1.872675 6 Cl pz
184 1.844532 7 Cl py 119 1.745426 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545703D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302970 2 N s 28 2.151202 2 N s
64 -0.580239 3 O s 33 0.566389 2 N s
10 -0.510533 1 O s 41 -0.416034 2 N s
37 0.400059 2 N s 38 -0.272764 2 N px
65 -0.258222 3 O px 13 0.216465 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986369D+01
MO Center= -8.8D-01, -1.1D+00, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.845890 1 O s 1 1.767894 1 O s
56 -1.319136 3 O s 55 1.263282 3 O s
122 1.017515 5 C s 41 -0.732209 2 N s
83 -0.600634 4 O s 82 0.575206 4 O s
10 -0.467467 1 O s 14 0.434624 1 O s
Vector 236 Occ=0.000000D+00 E= 4.989321D+01
MO Center= -2.2D-01, -5.7D-01, 9.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.966942 4 O s 82 1.882099 4 O s
56 1.257884 3 O s 55 -1.203757 3 O s
91 -0.798588 4 O s 118 0.460457 5 C s
68 -0.405948 3 O s 87 0.343935 4 O s
37 0.333932 2 N s 122 0.276447 5 C s
Vector 237 Occ=0.000000D+00 E= 4.994570D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.482573 3 O s 2 -1.428910 1 O s
55 -1.417031 3 O s 1 1.365833 1 O s
83 1.136873 4 O s 82 -1.086472 4 O s
64 0.507617 3 O s 91 0.479654 4 O s
14 0.476495 1 O s 68 -0.465538 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157424D+02
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356824 6 Cl s 172 -1.356813 7 Cl s
136 -1.090719 6 Cl s 171 1.090711 7 Cl s
138 -1.030924 6 Cl s 173 1.030916 7 Cl s
139 0.706500 6 Cl s 174 -0.706495 7 Cl s
140 -0.336435 6 Cl s 175 0.336432 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157601D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.869147 8 Cl s 206 -1.502421 8 Cl s
208 -1.421279 8 Cl s 209 0.975688 8 Cl s
227 -0.629244 8 Cl s 123 0.509938 5 C px
210 -0.471085 8 Cl s 211 0.430321 8 Cl s
157 0.386778 6 Cl s 192 0.386721 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157906D+02
MO Center= -3.3D-01, 6.2D-01, -8.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.321862 6 Cl s 172 -1.321940 7 Cl s
122 1.279736 5 C s 136 1.062387 6 Cl s
171 1.062450 7 Cl s 138 1.006179 6 Cl s
173 1.006239 7 Cl s 123 -0.728381 5 C px
41 -0.692212 2 N s 139 -0.692702 6 Cl s
center of mass
--------------
x = 0.01171086 y = 0.01548110 z = -0.02667817
moments of inertia (a.u.)
------------------
1734.577254124436 -175.365383976547 352.909288739656
-175.365383976547 1888.282791151281 272.348165491944
352.909288739656 272.348165491944 1521.862936362209
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 0.000833 -0.009098 -0.009098 0.019028
1 0 1 0 0.104689 0.063564 0.063564 -0.022439
1 0 0 1 -0.156102 -0.089827 -0.089827 0.023553
2 2 0 0 -48.388665 -229.647738 -229.647738 410.906811
2 1 1 0 0.513968 -43.182234 -43.182234 86.878437
2 1 0 1 -0.269127 87.410814 87.410814 -175.090756
2 0 2 0 -47.907619 -191.734285 -191.734285 335.560951
2 0 1 1 1.551877 69.457420 69.457420 -137.362962
2 0 0 2 -48.989756 -284.076268 -284.076268 519.162781
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.010659 -2.967769 4.729008 -0.002142 0.001976 -0.002317
2 N -1.539640 -1.683138 2.976976 0.000509 0.000731 -0.001172
3 O -3.464111 -0.799655 2.247496 0.002046 -0.002040 0.002386
4 O 0.853231 -1.148081 1.449697 0.000851 -0.002285 0.003125
5 C 0.652813 0.341595 -0.708037 -0.000379 0.002480 -0.003582
6 Cl -1.324714 -1.048391 -3.077729 0.001296 0.000987 0.001205
7 Cl -0.395553 3.488353 -0.031954 0.000731 -0.001772 -0.000650
8 Cl 3.829205 0.444391 -1.830121 -0.002912 -0.000077 0.001005
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 22.36 |
----------------------------------------
| WALL | 0.02 | 22.36 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -1699.14171655 -3.0D-04 0.00346 0.00154 0.01785 0.03618 603.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18324 -0.00346
2 Stretch 2 3 1.18520 -0.00334
3 Stretch 2 4 1.52864 -0.00104
4 Stretch 4 5 1.39156 0.00267
5 Stretch 5 6 1.79126 -0.00201
6 Stretch 5 7 1.79127 -0.00200
7 Stretch 5 8 1.78350 -0.00308
8 Bend 1 2 3 133.24442 -0.00122
9 Bend 1 2 4 108.94844 0.00042
10 Bend 2 4 5 118.39951 -0.00095
11 Bend 3 2 4 117.80713 0.00079
12 Bend 4 5 6 112.72636 0.00031
13 Bend 4 5 7 112.72682 0.00031
14 Bend 4 5 8 102.62863 -0.00014
15 Bend 6 5 7 109.91466 -0.00016
16 Bend 6 5 8 109.27139 -0.00018
17 Bend 7 5 8 109.27060 -0.00018
18 Torsion 1 2 4 5 179.99989 -0.00002
19 Torsion 2 4 5 6 -62.58252 -0.00014
20 Torsion 2 4 5 7 62.57436 0.00014
21 Torsion 2 4 5 8 179.99557 -0.00000
22 Torsion 3 2 4 5 0.01366 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 605.0
Time prior to 1st pass: 605.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1416464250 -2.35D+03 3.35D-04 1.03D-03 613.1
d= 0,ls=0.0,diis 2 -1699.1418055943 -1.59D-04 9.84D-05 1.46D-04 620.8
d= 0,ls=0.0,diis 3 -1699.1417891522 1.64D-05 4.82D-05 3.38D-04 629.1
d= 0,ls=0.0,diis 4 -1699.1418208260 -3.17D-05 1.07D-05 1.22D-05 637.1
d= 0,ls=0.0,diis 5 -1699.1418216000 -7.74D-07 4.69D-06 4.33D-06 645.2
Total DFT energy = -1699.141821600029
One electron energy = -3646.028036877836
Coulomb energy = 1414.176662548735
Exchange-Corr. energy = -122.694794509197
Nuclear repulsion energy = 655.404347238269
Numeric. integr. density = 88.000001039529
Total iterative time = 40.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015941D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015895D+02
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.653546 6 Cl s 136 0.411277 6 Cl s
172 0.026301 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015895D+02
MO Center= -2.1D-01, 1.8D+00, -1.5D-02, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.653546 7 Cl s 171 0.411277 7 Cl s
137 -0.026302 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924696D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551305 4 O s 83 0.469696 4 O s
Vector 5 Occ=2.000000D+00 E=-1.924562D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551284 3 O s 56 0.469702 3 O s
Vector 6 Occ=2.000000D+00 E=-1.924227D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551288 1 O s 2 0.469714 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465465D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557538 2 N s 29 0.465614 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043262D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563356 5 C s 110 0.463515 5 C s
Vector 9 Occ=2.000000D+00 E=-9.508428D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610142 8 Cl s 208 0.497729 8 Cl s
207 -0.326968 8 Cl s 206 -0.121798 8 Cl s
210 0.060542 8 Cl s 227 0.045519 8 Cl s
123 -0.042045 5 C px 122 0.036113 5 C s
157 -0.032865 6 Cl s 192 -0.032862 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503985D+00
MO Center= -6.8D-01, -4.6D-01, -1.6D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.596969 6 Cl s 138 0.486993 6 Cl s
137 -0.319916 6 Cl s 174 0.125925 7 Cl s
136 -0.119171 6 Cl s 173 0.102833 7 Cl s
172 -0.067535 7 Cl s 140 0.059536 6 Cl s
122 0.057409 5 C s 192 -0.036864 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.503983D+00
MO Center= -2.3D-01, 1.7D+00, -8.2D-02, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.597009 7 Cl s 173 0.486979 7 Cl s
172 -0.319915 7 Cl s 139 -0.126115 6 Cl s
171 -0.119171 7 Cl s 138 -0.102766 6 Cl s
137 0.067529 6 Cl s 175 0.059291 7 Cl s
122 0.037392 5 C s 157 -0.034498 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.274040D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.160793 8 Cl px 214 -0.414843 8 Cl pz
215 0.313910 8 Cl px 217 -0.112186 8 Cl pz
218 0.050072 8 Cl px 213 0.040845 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.269366D+00
MO Center= -6.8D-01, -4.5D-01, -1.6D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.840754 6 Cl pz 142 0.690577 6 Cl px
143 0.517945 6 Cl py 178 0.244861 7 Cl py
147 0.227360 6 Cl pz 145 0.186748 6 Cl px
146 0.140063 6 Cl py 177 -0.077463 7 Cl px
181 0.066215 7 Cl py 179 0.056786 7 Cl pz
Vector 14 Occ=2.000000D+00 E=-7.269365D+00
MO Center= -2.3D-01, 1.7D+00, -8.6D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.121803 7 Cl py 177 -0.354797 7 Cl px
181 0.303362 7 Cl py 179 0.260206 7 Cl pz
144 -0.183519 6 Cl pz 142 -0.150722 6 Cl px
143 -0.113072 6 Cl py 180 -0.095944 7 Cl px
182 0.070365 7 Cl pz 147 -0.049628 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-7.262678D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.943703 8 Cl pz 213 -0.707778 8 Cl py
212 0.362158 8 Cl px 217 0.255104 8 Cl pz
216 -0.191328 8 Cl py 215 0.097897 8 Cl px
220 0.039848 8 Cl pz 219 -0.029889 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.262445D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009988 8 Cl py 214 0.678126 8 Cl pz
216 0.273018 8 Cl py 212 0.206809 8 Cl px
217 0.183310 8 Cl pz 215 0.055904 8 Cl px
219 0.042640 8 Cl py 220 0.028629 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.258323D+00
MO Center= -6.9D-01, -5.2D-01, -1.6D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.879491 6 Cl py 144 -0.794799 6 Cl pz
142 0.308007 6 Cl px 146 0.237744 6 Cl py
147 -0.214852 6 Cl pz 179 0.142591 7 Cl pz
145 0.083261 6 Cl px 178 -0.040694 7 Cl py
182 0.038545 7 Cl pz 149 0.037163 6 Cl py
Vector 18 Occ=2.000000D+00 E=-7.258322D+00
MO Center= -2.1D-01, 1.8D+00, -3.7D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.162770 7 Cl pz 178 -0.331488 7 Cl py
182 0.314320 7 Cl pz 177 -0.195344 7 Cl px
143 -0.107960 6 Cl py 144 0.097444 6 Cl pz
181 -0.089609 7 Cl py 180 -0.052806 7 Cl px
185 0.049130 7 Cl pz 142 -0.037657 6 Cl px
Vector 19 Occ=2.000000D+00 E=-7.258142D+00
MO Center= -7.0D-01, -5.4D-01, -1.6D+00, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.957854 6 Cl px 143 -0.672206 6 Cl py
144 -0.372649 6 Cl pz 145 0.258927 6 Cl px
146 -0.181710 6 Cl py 177 -0.113285 7 Cl px
147 -0.100735 6 Cl pz 148 0.040452 6 Cl px
180 -0.030624 7 Cl px 178 -0.029440 7 Cl py
Vector 20 Occ=2.000000D+00 E=-7.258141D+00
MO Center= -2.1D-01, 1.8D+00, -2.8D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.157190 7 Cl px 180 0.312811 7 Cl px
178 0.300999 7 Cl py 179 0.280219 7 Cl pz
142 0.093835 6 Cl px 181 0.081366 7 Cl py
182 0.075748 7 Cl pz 143 -0.065712 6 Cl py
183 0.048872 7 Cl px 144 -0.036582 6 Cl pz
Vector 21 Occ=2.000000D+00 E=-1.338823D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420606 2 N s 60 0.266463 3 O s
6 0.262674 1 O s 10 0.177074 1 O s
64 0.175862 3 O s 29 -0.146654 2 N s
37 0.116657 2 N s 41 0.115333 2 N s
87 0.098626 4 O s 91 0.098002 4 O s
Vector 22 Occ=2.000000D+00 E=-1.173462D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357511 1 O s 60 -0.355302 3 O s
64 -0.264614 3 O s 10 0.262355 1 O s
34 0.136159 2 N px 36 0.136362 2 N pz
2 -0.123433 1 O s 56 0.122874 3 O s
35 -0.119425 2 N py 32 0.099119 2 N pz
Vector 23 Occ=2.000000D+00 E=-1.131473D+00
MO Center= 2.5D-01, -4.4D-01, 5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.473524 4 O s 91 0.409451 4 O s
114 0.223837 5 C s 83 -0.165077 4 O s
82 -0.103152 4 O s 122 -0.102774 5 C s
60 -0.098488 3 O s 95 -0.094747 4 O s
6 -0.085569 1 O s 110 -0.079782 5 C s
Vector 24 Occ=2.000000D+00 E=-9.410196D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.533970 5 C s 123 -0.288795 5 C px
210 -0.281209 8 Cl s 157 -0.277727 6 Cl s
192 -0.277711 7 Cl s 211 -0.268118 8 Cl s
140 -0.255239 6 Cl s 175 -0.255231 7 Cl s
114 -0.248873 5 C s 141 -0.247865 6 Cl s
Vector 25 Occ=2.000000D+00 E=-8.655375D-01
MO Center= 9.2D-01, 3.5D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.474632 8 Cl s 211 0.426107 8 Cl s
209 -0.309623 8 Cl s 140 -0.265976 6 Cl s
175 -0.265863 7 Cl s 141 -0.242034 6 Cl s
176 -0.241931 7 Cl s 139 0.174243 6 Cl s
174 0.174169 7 Cl s 208 -0.167108 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.624743D-01
MO Center= -3.3D-01, 5.7D-01, -7.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.430861 6 Cl s 175 -0.430937 7 Cl s
141 0.390550 6 Cl s 176 -0.390619 7 Cl s
139 -0.281695 6 Cl s 174 0.281745 7 Cl s
138 -0.152161 6 Cl s 173 0.152188 7 Cl s
157 -0.106884 6 Cl s 192 0.106856 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.556183D-01
MO Center= -8.4D-02, -5.7D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.259758 2 N s 33 0.251573 2 N s
210 0.204347 8 Cl s 10 -0.197120 1 O s
6 -0.196067 1 O s 211 0.193939 8 Cl s
64 -0.192063 3 O s 122 -0.190560 5 C s
90 0.166305 4 O pz 114 -0.166219 5 C s
Vector 28 Occ=2.000000D+00 E=-6.533005D-01
MO Center= -9.2D-01, -6.7D-01, 1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312631 3 O s 60 0.281631 3 O s
33 -0.264061 2 N s 10 0.255749 1 O s
6 0.220373 1 O s 37 -0.192606 2 N s
114 -0.180960 5 C s 61 -0.131896 3 O px
34 0.121386 2 N px 118 -0.119695 5 C s
Vector 29 Occ=2.000000D+00 E=-6.245876D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277161 2 N py 36 0.186034 2 N pz
31 0.183314 2 N py 39 0.161035 2 N py
62 0.153168 3 O py 8 0.150944 1 O py
32 0.123043 2 N pz 66 0.111161 3 O py
40 0.108088 2 N pz 12 0.106760 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085626D-01
MO Center= -2.1D-01, -1.3D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.494777 5 C s 114 -0.261761 5 C s
118 -0.238390 5 C s 141 0.206790 6 Cl s
176 0.206793 7 Cl s 140 0.192221 6 Cl s
175 0.192224 7 Cl s 87 0.168431 4 O s
91 0.164014 4 O s 157 -0.161502 6 Cl s
Vector 31 Occ=2.000000D+00 E=-5.941704D-01
MO Center= -1.0D+00, -8.5D-01, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.289718 1 O s 64 -0.278427 3 O s
6 0.216622 1 O s 60 -0.208307 3 O s
61 0.201537 3 O px 9 0.182863 1 O pz
34 -0.151296 2 N px 57 0.142097 3 O px
36 -0.138289 2 N pz 5 0.129461 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.303269D-01
MO Center= 8.3D-01, -1.0D-01, -1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.252091 8 Cl px 211 0.224678 8 Cl s
122 -0.192010 5 C s 115 -0.175778 5 C px
210 0.169394 8 Cl s 212 -0.168330 8 Cl px
117 0.153175 5 C pz 88 -0.142633 4 O px
91 -0.140677 4 O s 90 -0.130254 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.249749D-01
MO Center= -4.8D-02, 2.5D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207499 5 C py 187 -0.203160 7 Cl py
141 0.174086 6 Cl s 176 -0.174069 7 Cl s
151 -0.165800 6 Cl px 153 -0.160330 6 Cl pz
89 0.140708 4 O py 117 0.139342 5 C pz
140 0.138185 6 Cl s 175 -0.138173 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.862391D-01
MO Center= 6.6D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.296976 5 C s 91 -0.211429 4 O s
123 -0.189414 5 C px 115 0.181060 5 C px
87 -0.179616 4 O s 221 -0.157484 8 Cl px
157 -0.152365 6 Cl s 192 -0.152342 7 Cl s
152 -0.145731 6 Cl py 187 0.141465 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.081134D-01
MO Center= 3.5D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.243837 4 O px 92 0.216720 4 O px
84 0.167512 4 O px 7 0.160841 1 O px
223 0.145156 8 Cl pz 11 0.142610 1 O px
61 0.139248 3 O px 186 -0.127551 7 Cl px
221 0.125925 8 Cl px 222 -0.123290 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.006263D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.243242 1 O py 12 0.208170 1 O py
62 -0.194929 3 O py 66 -0.170765 3 O py
4 0.166378 1 O py 9 0.163202 1 O pz
13 0.139672 1 O pz 58 -0.133928 3 O py
63 -0.130842 3 O pz 151 -0.115800 6 Cl px
Vector 37 Occ=2.000000D+00 E=-3.960190D-01
MO Center= -1.7D-01, -2.9D-01, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.248710 4 O py 93 0.229334 4 O py
62 -0.184130 3 O py 85 0.171445 4 O py
90 0.166952 4 O pz 66 -0.158151 3 O py
94 0.153942 4 O pz 151 0.139239 6 Cl px
58 -0.125732 3 O py 222 -0.126230 8 Cl py
Vector 38 Occ=2.000000D+00 E=-3.844601D-01
MO Center= -7.9D-01, -7.4D-01, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.315023 1 O px 11 0.271362 1 O px
3 0.216981 1 O px 63 0.211355 3 O pz
67 0.183860 3 O pz 59 0.146588 3 O pz
186 0.138130 7 Cl px 62 -0.127041 3 O py
151 0.119285 6 Cl px 152 -0.108178 6 Cl py
Vector 39 Occ=2.000000D+00 E=-3.722570D-01
MO Center= -1.9D-01, 3.2D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.300120 7 Cl pz 152 -0.254782 6 Cl py
153 0.212255 6 Cl pz 179 -0.186762 7 Cl pz
191 0.184226 7 Cl pz 143 0.158588 6 Cl py
155 -0.158379 6 Cl py 122 0.146442 5 C s
185 0.140805 7 Cl pz 7 -0.136976 1 O px
Vector 40 Occ=2.000000D+00 E=-3.683884D-01
MO Center= 6.5D-01, 2.3D-01, -5.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288678 8 Cl py 187 0.244183 7 Cl py
153 0.242947 6 Cl pz 223 0.193882 8 Cl pz
225 0.182034 8 Cl py 213 -0.179569 8 Cl py
178 -0.156352 7 Cl py 144 -0.154676 6 Cl pz
156 0.138101 6 Cl pz 190 0.136678 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.579780D-01
MO Center= 1.8D-01, 8.4D-02, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288090 8 Cl pz 186 -0.214871 7 Cl px
151 -0.196120 6 Cl px 214 -0.178622 8 Cl pz
222 -0.179486 8 Cl py 226 0.174770 8 Cl pz
63 0.166234 3 O pz 88 -0.150336 4 O px
67 0.149282 3 O pz 92 -0.141532 4 O px
Vector 42 Occ=2.000000D+00 E=-3.402564D-01
MO Center= 6.6D-01, 3.6D-01, -7.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.261289 8 Cl pz 151 0.236515 6 Cl px
186 0.233369 7 Cl px 221 0.219839 8 Cl px
222 -0.220368 8 Cl py 226 0.175600 8 Cl pz
188 -0.172028 7 Cl pz 153 -0.161940 6 Cl pz
214 -0.160604 8 Cl pz 154 0.153457 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.381016D-01
MO Center= -1.8D-01, 4.6D-01, -6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.381277 7 Cl pz 152 0.336954 6 Cl py
191 0.250118 7 Cl pz 179 -0.233441 7 Cl pz
155 0.220383 6 Cl py 143 -0.205856 6 Cl py
153 -0.178193 6 Cl pz 185 0.177169 7 Cl pz
149 0.156094 6 Cl py 222 0.141171 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.270854D-01
MO Center= 3.3D-01, 5.0D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.336274 7 Cl px 222 -0.284732 8 Cl py
151 -0.278529 6 Cl px 189 0.229866 7 Cl px
177 -0.204854 7 Cl px 225 -0.193562 8 Cl py
223 -0.191165 8 Cl pz 154 -0.190201 6 Cl px
152 0.188454 6 Cl py 213 0.173008 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.160850D-01
MO Center= -9.6D-01, -9.0D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367160 2 N py 35 0.317583 2 N py
157 -0.257082 6 Cl s 192 0.256500 7 Cl s
40 0.246563 2 N pz 66 -0.244865 3 O py
12 -0.242525 1 O py 36 0.213301 2 N pz
124 -0.212741 5 C py 31 0.210948 2 N py
Vector 46 Occ=0.000000D+00 E=-8.445568D-02
MO Center= 1.5D-01, -4.6D-01, 6.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.118876 8 Cl s 41 1.101544 2 N s
123 0.978906 5 C px 37 0.593152 2 N s
157 0.551324 6 Cl s 192 0.551931 7 Cl s
68 -0.394345 3 O s 228 0.319641 8 Cl px
91 -0.294863 4 O s 122 -0.281960 5 C s
Vector 47 Occ=0.000000D+00 E=-7.145625D-02
MO Center= 1.5D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.412819 5 C s 157 -1.689517 6 Cl s
192 -1.689588 7 Cl s 227 -1.120539 8 Cl s
118 0.871990 5 C s 125 -0.573010 5 C pz
194 0.509236 7 Cl py 124 0.451039 5 C py
114 0.442903 5 C s 41 -0.415995 2 N s
Vector 48 Occ=0.000000D+00 E=-1.581636D-02
MO Center= -1.9D-01, 4.9D-01, -6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.255258 6 Cl s 192 -1.253807 7 Cl s
124 0.810965 5 C py 194 0.581755 7 Cl py
125 0.544281 5 C pz 120 0.470586 5 C py
160 0.462705 6 Cl pz 158 0.420397 6 Cl px
190 0.317713 7 Cl py 121 0.315810 5 C pz
Vector 49 Occ=0.000000D+00 E=-1.239435D-02
MO Center= 3.8D-01, 6.3D-02, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.630519 5 C s 123 -1.529868 5 C px
157 -1.494005 6 Cl s 192 -1.495409 7 Cl s
227 1.500343 8 Cl s 194 0.720359 7 Cl py
95 -0.664098 4 O s 160 -0.649650 6 Cl pz
14 -0.566087 1 O s 228 -0.543035 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.104433D-02
MO Center= 7.4D-01, 2.2D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.483617 8 Cl s 123 -3.568320 5 C px
122 -3.546683 5 C s 41 -2.608807 2 N s
228 -1.516322 8 Cl px 157 -1.066050 6 Cl s
192 -1.066047 7 Cl s 68 0.990286 3 O s
14 0.961073 1 O s 125 0.909800 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.733627D-02
MO Center= 3.6D-01, -1.0D-02, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.911221 2 N s 14 -2.239892 1 O s
122 1.453154 5 C s 157 -1.099490 6 Cl s
192 -1.096320 7 Cl s 44 0.993970 2 N pz
125 -0.882509 5 C pz 68 -0.872860 3 O s
228 -0.791710 8 Cl px 124 0.717228 5 C py
Vector 52 Occ=0.000000D+00 E= 3.825813D-02
MO Center= -3.5D-02, 3.1D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.914400 6 Cl s 192 -1.914393 7 Cl s
124 1.417544 5 C py 194 1.236560 7 Cl py
125 0.950530 5 C pz 160 0.896034 6 Cl pz
159 0.730934 6 Cl py 158 0.664718 6 Cl px
195 0.425981 7 Cl pz 190 -0.348160 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.367291D-02
MO Center= -3.9D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.791511 5 C s 123 -2.763164 5 C px
157 -2.637529 6 Cl s 192 -2.637559 7 Cl s
14 2.417258 1 O s 227 2.253290 8 Cl s
41 -1.662166 2 N s 44 -1.504542 2 N pz
68 -1.358869 3 O s 194 1.332838 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.000355D-02
MO Center= -8.9D-02, -1.7D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.962800 5 C s 125 -3.092764 5 C pz
124 2.100839 5 C py 157 -2.023614 6 Cl s
192 -2.024713 7 Cl s 227 -1.745074 8 Cl s
14 1.711612 1 O s 44 -1.442683 2 N pz
195 1.313660 7 Cl pz 159 -1.300017 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.407036D-02
MO Center= 3.8D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.023276 5 C py 157 2.622703 6 Cl s
192 -2.618296 7 Cl s 125 2.031679 5 C pz
229 -0.943277 8 Cl py 158 0.773821 6 Cl px
193 -0.763697 7 Cl px 230 -0.632780 8 Cl pz
123 0.620815 5 C px 195 0.509090 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.527969D-02
MO Center= 5.3D-01, 4.1D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.713682 5 C s 157 -3.271990 6 Cl s
192 -3.275979 7 Cl s 123 -2.775875 5 C px
68 -2.178463 3 O s 42 -1.822562 2 N px
41 1.447494 2 N s 95 1.070615 4 O s
124 0.863182 5 C py 230 -0.807298 8 Cl pz
Vector 57 Occ=0.000000D+00 E= 8.404613D-02
MO Center= -1.3D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.366187 5 C px 68 -2.828331 3 O s
227 -2.499943 8 Cl s 42 -2.362286 2 N px
95 1.564714 4 O s 41 1.300534 2 N s
14 1.272035 1 O s 228 1.171568 8 Cl px
125 -1.102684 5 C pz 43 0.997483 2 N py
Vector 58 Occ=0.000000D+00 E= 9.105067D-02
MO Center= 4.6D-01, 3.8D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.980857 6 Cl s 192 -1.979350 7 Cl s
124 1.356799 5 C py 125 0.911546 5 C pz
229 0.577294 8 Cl py 154 0.548442 6 Cl px
190 0.507470 7 Cl py 120 0.464784 5 C py
158 -0.436958 6 Cl px 225 -0.438795 8 Cl py
Vector 59 Occ=0.000000D+00 E= 9.620854D-02
MO Center= 1.3D-01, 6.9D-01, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.920639 5 C s 227 -7.854458 8 Cl s
41 7.261900 2 N s 125 -4.525204 5 C pz
123 4.332049 5 C px 124 2.151136 5 C py
157 -1.887595 6 Cl s 192 -1.887873 7 Cl s
95 -1.857441 4 O s 14 -1.815252 1 O s
Vector 60 Occ=0.000000D+00 E= 1.093025D-01
MO Center= 3.0D-01, 1.7D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.145647 5 C s 157 -10.920831 6 Cl s
192 -10.920208 7 Cl s 123 -8.056197 5 C px
41 -3.786236 2 N s 194 3.607777 7 Cl py
160 -3.100521 6 Cl pz 124 2.407642 5 C py
44 2.053937 2 N pz 159 -1.736220 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.186677D-01
MO Center= 3.4D-01, 2.0D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 29.139768 5 C s 227 -11.394938 8 Cl s
157 -9.969728 6 Cl s 192 -9.969335 7 Cl s
125 -5.300033 5 C pz 228 3.698880 8 Cl px
124 3.313057 5 C py 95 -3.222630 4 O s
158 -2.591797 6 Cl px 42 2.576198 2 N px
Vector 62 Occ=0.000000D+00 E= 1.188384D-01
MO Center= 6.8D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.848100 8 Cl py 124 -1.483843 5 C py
193 -1.485495 7 Cl px 230 1.240491 8 Cl pz
157 -1.233228 6 Cl s 192 1.229868 7 Cl s
158 1.200064 6 Cl px 125 -0.997166 5 C pz
160 -0.927698 6 Cl pz 194 -0.729222 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.204505D-01
MO Center= -2.2D-01, 5.2D-01, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.921503 5 C py 157 6.152970 6 Cl s
192 -6.147385 7 Cl s 125 4.647129 5 C pz
195 -1.874211 7 Cl pz 159 -1.650395 6 Cl py
160 1.561932 6 Cl pz 123 1.419539 5 C px
193 -1.337622 7 Cl px 229 -1.261221 8 Cl py
Vector 64 Occ=0.000000D+00 E= 1.273060D-01
MO Center= -3.6D-01, -6.4D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.523601 5 C s 157 -9.904205 6 Cl s
192 -9.911943 7 Cl s 227 -7.395944 8 Cl s
68 -5.825775 3 O s 95 -3.969286 4 O s
14 3.865742 1 O s 44 -3.498505 2 N pz
41 2.912937 2 N s 43 2.812724 2 N py
Vector 65 Occ=0.000000D+00 E= 1.363582D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.042681 6 Cl s 192 -6.034822 7 Cl s
124 4.814616 5 C py 125 3.235367 5 C pz
43 -1.729794 2 N py 158 1.675201 6 Cl px
194 1.666472 7 Cl py 193 -1.196606 7 Cl px
44 -1.158844 2 N pz 160 1.093195 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.455529D-01
MO Center= 3.5D-01, 1.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.459793 5 C s 157 -9.030854 6 Cl s
192 -9.034453 7 Cl s 227 -6.691985 8 Cl s
41 -4.261016 2 N s 42 -3.585993 2 N px
194 2.672572 7 Cl py 123 2.346625 5 C px
158 -2.270421 6 Cl px 68 -1.950306 3 O s
Vector 67 Occ=0.000000D+00 E= 1.613955D-01
MO Center= -1.1D+00, -3.0D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.406898 5 C px 227 -11.671047 8 Cl s
157 8.515863 6 Cl s 192 8.510357 7 Cl s
122 -7.635248 5 C s 125 -3.508416 5 C pz
95 3.015923 4 O s 160 2.943744 6 Cl pz
41 2.828620 2 N s 194 -2.840379 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.712518D-01
MO Center= -2.9D-01, 3.7D-02, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.445365 6 Cl s 192 -5.450887 7 Cl s
194 2.264674 7 Cl py 160 1.818193 6 Cl pz
124 1.357980 5 C py 158 1.154052 6 Cl px
159 0.916570 6 Cl py 125 0.906181 5 C pz
141 -0.757074 6 Cl s 176 0.757479 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.766283D-01
MO Center= 4.5D-01, 6.9D-03, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.272238 2 N s 122 -8.249490 5 C s
125 -6.181734 5 C pz 124 3.469193 5 C py
123 3.318743 5 C px 44 -1.832418 2 N pz
230 1.779468 8 Cl pz 14 -1.718164 1 O s
42 1.368149 2 N px 195 1.362768 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.940546D-01
MO Center= -3.4D-01, 1.1D-01, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.884595 5 C s 227 -15.876540 8 Cl s
157 -10.510557 6 Cl s 192 -10.510648 7 Cl s
125 -6.604987 5 C pz 228 4.264963 8 Cl px
124 4.164070 5 C py 41 -3.481942 2 N s
159 -2.054636 6 Cl py 195 1.798855 7 Cl pz
Vector 71 Occ=0.000000D+00 E= 2.235653D-01
MO Center= -4.0D-02, -2.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.918279 5 C s 123 -22.814190 5 C px
157 -18.505722 6 Cl s 192 -18.509796 7 Cl s
227 16.098192 8 Cl s 41 -10.902268 2 N s
194 4.688150 7 Cl py 160 -4.038021 6 Cl pz
68 3.944129 3 O s 44 3.287560 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.413416D-01
MO Center= -9.5D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.289272 6 Cl s 192 -7.272551 7 Cl s
124 4.102523 5 C py 125 2.754158 5 C pz
194 2.147791 7 Cl py 160 2.005049 6 Cl pz
16 -1.379851 1 O py 70 1.091041 3 O py
17 -0.925988 1 O pz 43 0.863578 2 N py
Vector 73 Occ=0.000000D+00 E= 2.477873D-01
MO Center= -3.1D-01, -6.7D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.555561 5 C s 157 -18.609158 6 Cl s
192 -18.617273 7 Cl s 123 -14.354503 5 C px
41 -7.321927 2 N s 227 4.812485 8 Cl s
194 4.746889 7 Cl py 160 -3.918833 6 Cl pz
42 3.238223 2 N px 124 2.701397 5 C py
Vector 74 Occ=0.000000D+00 E= 2.530611D-01
MO Center= -5.4D-01, -5.3D-01, 9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.021410 6 Cl s 192 -5.923727 7 Cl s
124 5.821411 5 C py 125 3.889641 5 C pz
43 -2.814802 2 N py 44 -1.865456 2 N pz
70 1.838844 3 O py 16 1.482111 1 O py
71 1.250392 3 O pz 194 1.253094 7 Cl py
Vector 75 Occ=0.000000D+00 E= 2.534424D-01
MO Center= -3.4D-01, -7.4D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.176363 5 C s 227 -12.821571 8 Cl s
41 -9.320002 2 N s 123 6.292363 5 C px
42 -5.261615 2 N px 14 4.616069 1 O s
228 2.694248 8 Cl px 98 2.051014 4 O pz
230 -2.023862 8 Cl pz 192 -1.983266 7 Cl s
Vector 76 Occ=0.000000D+00 E= 2.626817D-01
MO Center= -3.5D-01, -8.3D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 14.444615 8 Cl s 123 -10.688263 5 C px
122 -8.602128 5 C s 125 5.313324 5 C pz
44 -4.316693 2 N pz 228 -3.150799 8 Cl px
43 2.917269 2 N py 14 2.689871 1 O s
68 -2.121083 3 O s 41 -1.921246 2 N s
Vector 77 Occ=0.000000D+00 E= 2.729181D-01
MO Center= -4.7D-01, -4.9D-01, 8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.000777 8 Cl s 123 -10.693610 5 C px
41 -7.481001 2 N s 122 -6.178829 5 C s
95 3.320996 4 O s 14 2.763701 1 O s
228 -2.699201 8 Cl px 125 2.250405 5 C pz
157 -2.100211 6 Cl s 192 -2.105359 7 Cl s
Vector 78 Occ=0.000000D+00 E= 2.960471D-01
MO Center= 8.5D-02, -6.5D-01, 9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.216095 5 C py 157 6.570218 6 Cl s
192 -6.559729 7 Cl s 125 4.844113 5 C pz
97 -2.911703 4 O py 43 2.866665 2 N py
98 -1.954477 4 O pz 44 1.923719 2 N pz
70 -1.524429 3 O py 123 1.482818 5 C px
Vector 79 Occ=0.000000D+00 E= 3.013996D-01
MO Center= 2.8D-01, -3.0D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.799645 5 C s 41 -20.770955 2 N s
157 -17.528026 6 Cl s 192 -17.526453 7 Cl s
123 -9.875214 5 C px 68 5.559869 3 O s
44 4.930327 2 N pz 96 -4.389764 4 O px
194 4.351686 7 Cl py 160 -3.438156 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.127619D-01
MO Center= -3.1D-01, -8.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.584846 5 C s 157 -11.340910 6 Cl s
192 -11.350505 7 Cl s 123 -5.318025 5 C px
68 -5.275700 3 O s 41 4.839840 2 N s
14 -4.435496 1 O s 95 -3.734678 4 O s
42 -3.647279 2 N px 194 2.925569 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.319771D-01
MO Center= 3.1D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.004372 5 C py 125 2.017610 5 C pz
194 -1.133971 7 Cl py 43 -1.001271 2 N py
190 0.961052 7 Cl py 229 -0.957308 8 Cl py
160 -0.873161 6 Cl pz 159 -0.848262 6 Cl py
97 -0.802276 4 O py 156 0.736964 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.339953D-01
MO Center= -1.6D-02, 7.0D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.814495 4 O s 44 3.807345 2 N pz
42 -3.660919 2 N px 227 -2.948498 8 Cl s
14 -2.526993 1 O s 228 1.930773 8 Cl px
122 1.916856 5 C s 43 -1.806168 2 N py
15 1.633272 1 O px 71 -1.621059 3 O pz
Vector 83 Occ=0.000000D+00 E= 3.410398D-01
MO Center= -3.9D-01, -2.3D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.363464 5 C s 123 -13.037903 5 C px
227 11.037943 8 Cl s 68 -10.404486 3 O s
157 -9.002892 6 Cl s 192 -9.002088 7 Cl s
125 5.889705 5 C pz 42 -5.463112 2 N px
98 4.480095 4 O pz 95 -3.683010 4 O s
Vector 84 Occ=0.000000D+00 E= 3.652924D-01
MO Center= -2.8D-01, -3.8D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.845458 5 C s 157 -13.561587 6 Cl s
192 -13.560764 7 Cl s 123 -9.745349 5 C px
95 -9.236810 4 O s 14 6.934257 1 O s
41 -6.155990 2 N s 44 -3.666313 2 N pz
194 3.580837 7 Cl py 160 -3.320628 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.778470D-01
MO Center= -3.7D-01, 4.0D-01, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.087732 6 Cl s 192 -1.086843 7 Cl s
155 0.937518 6 Cl py 195 -0.861012 7 Cl pz
190 0.852818 7 Cl py 191 0.773885 7 Cl pz
159 -0.734375 6 Cl py 154 0.543635 6 Cl px
124 0.537633 5 C py 43 0.484699 2 N py
Vector 86 Occ=0.000000D+00 E= 3.970705D-01
MO Center= -1.7D-01, -4.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.642439 8 Cl s 123 -9.743073 5 C px
95 -8.900299 4 O s 42 7.676585 2 N px
68 7.620400 3 O s 14 -6.157647 1 O s
157 -2.855428 6 Cl s 192 -2.855824 7 Cl s
118 2.839389 5 C s 228 -2.462888 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.024973D-01
MO Center= -3.2D-01, 4.1D-01, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.204085 5 C s 41 -6.492126 2 N s
123 -4.171107 5 C px 157 -4.075748 6 Cl s
192 -4.076009 7 Cl s 125 3.400157 5 C pz
227 3.254544 8 Cl s 95 2.641382 4 O s
42 -2.324511 2 N px 96 -2.081169 4 O px
Vector 88 Occ=0.000000D+00 E= 4.092163D-01
MO Center= 3.9D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.929606 5 C py 190 1.348657 7 Cl py
121 1.295923 5 C pz 154 1.142958 6 Cl px
43 1.116284 2 N py 156 0.948914 6 Cl pz
141 0.918560 6 Cl s 176 -0.918264 7 Cl s
189 -0.755799 7 Cl px 44 0.751633 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.203002D-01
MO Center= 1.3D+00, 3.9D-02, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.506653 8 Cl s 123 -8.252071 5 C px
14 -3.985581 1 O s 41 -3.361094 2 N s
157 -3.027275 6 Cl s 192 -3.026677 7 Cl s
98 2.124382 4 O pz 125 2.045338 5 C pz
44 1.818429 2 N pz 230 1.789462 8 Cl pz
Vector 90 Occ=0.000000D+00 E= 4.235220D-01
MO Center= 2.4D-01, 4.1D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.990815 2 N py 189 0.953219 7 Cl px
225 0.925267 8 Cl py 124 -0.900523 5 C py
154 -0.763921 6 Cl px 44 0.656840 2 N pz
156 0.652588 6 Cl pz 193 -0.646752 7 Cl px
226 0.623867 8 Cl pz 158 0.612982 6 Cl px
Vector 91 Occ=0.000000D+00 E= 4.268185D-01
MO Center= -3.0D-02, 4.5D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.841272 1 O s 44 -3.484523 2 N pz
227 3.409269 8 Cl s 68 -3.181787 3 O s
122 -3.113635 5 C s 95 -2.949591 4 O s
43 2.465195 2 N py 121 1.724627 5 C pz
123 -1.625383 5 C px 191 -1.540996 7 Cl pz
Vector 92 Occ=0.000000D+00 E= 4.269449D-01
MO Center= 7.3D-01, 4.7D-01, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.240905 8 Cl py 229 1.244032 8 Cl py
193 -1.128564 7 Cl px 189 0.981794 7 Cl px
158 0.896458 6 Cl px 154 -0.846638 6 Cl px
226 -0.836974 8 Cl pz 230 0.836629 8 Cl pz
160 -0.656931 6 Cl pz 159 -0.588875 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323862D-01
MO Center= 4.0D-01, 3.4D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.448114 8 Cl s 123 -8.679465 5 C px
14 -7.910482 1 O s 42 6.976750 2 N px
68 6.230818 3 O s 122 -5.840016 5 C s
95 -3.544751 4 O s 43 -2.420101 2 N py
224 -2.201147 8 Cl px 119 -2.125195 5 C px
Vector 94 Occ=0.000000D+00 E= 4.367527D-01
MO Center= -1.3D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.582394 5 C py 156 -1.354992 6 Cl pz
190 -1.144085 7 Cl py 195 -1.082056 7 Cl pz
191 1.069796 7 Cl pz 125 1.057821 5 C pz
159 -0.968162 6 Cl py 120 -0.922566 5 C py
160 0.729040 6 Cl pz 155 0.719176 6 Cl py
Vector 95 Occ=0.000000D+00 E= 4.447833D-01
MO Center= 7.9D-01, 1.1D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.311623 5 C s 157 -11.711767 6 Cl s
192 -11.711590 7 Cl s 95 -8.359226 4 O s
14 7.400492 1 O s 123 -5.641050 5 C px
227 -5.492689 8 Cl s 68 -4.438606 3 O s
44 -4.143456 2 N pz 43 3.184340 2 N py
Vector 96 Occ=0.000000D+00 E= 4.585120D-01
MO Center= 3.9D-01, 3.8D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.954968 2 N py 70 -0.794259 3 O py
44 0.647426 2 N pz 71 -0.533784 3 O pz
97 -0.516399 4 O py 238 0.418085 8 Cl d 0
225 0.378317 8 Cl py 204 0.356211 7 Cl d 1
98 -0.349742 4 O pz 169 -0.328911 6 Cl d 1
Vector 97 Occ=0.000000D+00 E= 4.702536D-01
MO Center= -3.5D-01, -4.4D-01, 7.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.979304 5 C s 157 -10.625416 6 Cl s
192 -10.620561 7 Cl s 14 9.769118 1 O s
123 -9.405253 5 C px 68 -8.704905 3 O s
41 -6.749485 2 N s 227 5.567307 8 Cl s
125 5.436144 5 C pz 95 -5.019243 4 O s
Vector 98 Occ=0.000000D+00 E= 4.727908D-01
MO Center= 1.4D-01, 3.8D-01, -6.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.604223 5 C s 157 -12.498686 6 Cl s
192 -12.497624 7 Cl s 123 -8.242774 5 C px
227 4.346027 8 Cl s 98 3.433313 4 O pz
68 -3.045246 3 O s 95 -2.734344 4 O s
194 2.650352 7 Cl py 124 2.586268 5 C py
Vector 99 Occ=0.000000D+00 E= 4.813224D-01
MO Center= 4.1D-01, 2.5D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.243134 5 C s 68 -7.044710 3 O s
14 4.970353 1 O s 157 -4.614771 6 Cl s
192 -4.613308 7 Cl s 44 -3.376144 2 N pz
42 -3.107271 2 N px 95 -2.969896 4 O s
43 2.902619 2 N py 227 -2.305293 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.818596D-01
MO Center= -1.3D-01, 5.4D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.637618 6 Cl pz 225 0.584004 8 Cl py
191 -0.544776 7 Cl pz 195 0.459580 7 Cl pz
203 0.432331 7 Cl d 0 190 0.393944 7 Cl py
226 0.391601 8 Cl pz 43 -0.358494 2 N py
189 0.357246 7 Cl px 159 0.352541 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.368906D-01
MO Center= -4.7D-01, 1.5D-01, -7.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.423778 5 C px 68 5.183874 3 O s
227 -4.770993 8 Cl s 95 4.503638 4 O s
14 -4.282073 1 O s 122 -3.561049 5 C s
157 2.697867 6 Cl s 192 2.692128 7 Cl s
44 2.494316 2 N pz 69 1.985607 3 O px
Vector 102 Occ=0.000000D+00 E= 5.402157D-01
MO Center= -1.4D-01, 3.0D-01, -4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.902157 5 C s 123 -13.643256 5 C px
157 -12.905002 6 Cl s 192 -12.927935 7 Cl s
41 -9.774149 2 N s 227 7.876834 8 Cl s
95 -6.461809 4 O s 194 3.107405 7 Cl py
160 -2.815005 6 Cl pz 98 2.789002 4 O pz
Vector 103 Occ=0.000000D+00 E= 5.426564D-01
MO Center= 1.1D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.955922 6 Cl s 192 -5.908844 7 Cl s
124 4.177685 5 C py 125 2.803624 5 C pz
120 1.666089 5 C py 160 1.346581 6 Cl pz
155 1.330953 6 Cl py 194 1.319584 7 Cl py
191 1.248553 7 Cl pz 121 1.114045 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.954776D-01
MO Center= 5.9D-01, -1.1D-01, -1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.605411 5 C s 41 -11.913319 2 N s
157 -6.552240 6 Cl s 192 -6.550595 7 Cl s
98 3.953094 4 O pz 68 3.658178 3 O s
96 -3.531412 4 O px 123 -3.462541 5 C px
42 -2.020700 2 N px 44 1.922597 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.384581D-01
MO Center= 3.6D-01, 5.0D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.148607 7 Cl px 225 -1.058168 8 Cl py
154 -0.937955 6 Cl px 193 -0.797575 7 Cl px
229 0.747147 8 Cl py 155 0.728463 6 Cl py
226 -0.710321 8 Cl pz 158 0.637302 6 Cl px
159 -0.527752 6 Cl py 230 0.501573 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.470040D-01
MO Center= -8.7D-02, 4.2D-01, -6.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.820005 6 Cl s 192 -3.822070 7 Cl s
124 1.083151 5 C py 190 1.083272 7 Cl py
120 1.053296 5 C py 194 0.975501 7 Cl py
160 0.839690 6 Cl pz 154 0.814597 6 Cl px
156 0.793652 6 Cl pz 125 0.727413 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.663907D-01
MO Center= 4.6D-01, 4.4D-01, -8.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.435482 5 C s 157 -11.829624 6 Cl s
192 -11.826427 7 Cl s 123 -9.178034 5 C px
227 6.854019 8 Cl s 41 -6.548725 2 N s
194 2.767468 7 Cl py 98 2.702755 4 O pz
95 -2.341380 4 O s 160 -2.230005 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.980505D-01
MO Center= 3.3D-02, 3.5D-01, -5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.862315 5 C s 123 -9.124974 5 C px
227 8.487534 8 Cl s 41 -6.399559 2 N s
157 -6.333250 6 Cl s 192 -6.333016 7 Cl s
125 3.044276 5 C pz 98 1.735708 4 O pz
194 1.647454 7 Cl py 228 -1.588263 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.273059D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.357819 6 Cl s 192 -3.356302 7 Cl s
124 2.779379 5 C py 125 1.865457 5 C pz
39 1.638390 2 N py 40 1.102051 2 N pz
43 -1.041780 2 N py 158 0.735815 6 Cl px
44 -0.698184 2 N pz 35 -0.622227 2 N py
Vector 110 Occ=0.000000D+00 E= 7.363528D-01
MO Center= 4.5D-01, -9.0D-02, -1.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.092968 8 Cl s 123 -8.455637 5 C px
157 -4.489477 6 Cl s 192 -4.485746 7 Cl s
118 -2.923832 5 C s 14 -2.466583 1 O s
40 2.009694 2 N pz 228 -1.757217 8 Cl px
68 1.705312 3 O s 95 1.671481 4 O s
Vector 111 Occ=0.000000D+00 E= 8.148576D-01
MO Center= 2.1D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.588959 5 C py 121 1.738177 5 C pz
141 1.174055 6 Cl s 176 -1.174093 7 Cl s
124 -0.774276 5 C py 225 -0.696772 8 Cl py
191 -0.681838 7 Cl pz 155 -0.630881 6 Cl py
116 -0.609671 5 C py 157 -0.577962 6 Cl s
Vector 112 Occ=0.000000D+00 E= 8.378745D-01
MO Center= -7.1D-01, -3.8D-01, 7.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.126874 2 N s 68 -5.174834 3 O s
123 3.988636 5 C px 227 -3.999081 8 Cl s
38 -2.952103 2 N px 125 -2.355270 5 C pz
14 -2.196665 1 O s 121 1.989237 5 C pz
118 1.842378 5 C s 40 1.514196 2 N pz
Vector 113 Occ=0.000000D+00 E= 8.642283D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.043388 6 Cl s 192 -4.038777 7 Cl s
124 2.333470 5 C py 125 1.569835 5 C pz
194 0.930531 7 Cl py 120 0.821270 5 C py
160 0.765537 6 Cl pz 97 -0.651144 4 O py
190 0.631668 7 Cl py 158 0.625989 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.802555D-01
MO Center= -5.2D-01, -4.5D-01, 8.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.625420 5 C s 41 -10.268489 2 N s
157 -7.435053 6 Cl s 192 -7.438428 7 Cl s
123 -6.239314 5 C px 37 3.941888 2 N s
44 3.152850 2 N pz 118 -2.961357 5 C s
95 2.680308 4 O s 42 -2.328998 2 N px
Vector 115 Occ=0.000000D+00 E= 9.025030D-01
MO Center= -2.7D-01, -1.3D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.011312 5 C s 95 -8.121124 4 O s
157 -7.577420 6 Cl s 192 -7.579314 7 Cl s
123 -5.099173 5 C px 121 4.390903 5 C pz
68 3.493989 3 O s 118 3.383876 5 C s
120 -2.988247 5 C py 91 -2.581842 4 O s
Vector 116 Occ=0.000000D+00 E= 9.109765D-01
MO Center= 2.3D-01, -3.7D-01, 4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.028769 5 C s 122 -4.754678 5 C s
37 -4.218976 2 N s 123 3.860091 5 C px
10 3.564569 1 O s 14 3.388372 1 O s
119 3.328255 5 C px 40 -3.077722 2 N pz
68 -2.803488 3 O s 95 -2.813272 4 O s
Vector 117 Occ=0.000000D+00 E= 9.576640D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.131177 5 C s 95 -5.438325 4 O s
157 -2.485779 6 Cl s 192 -2.484470 7 Cl s
38 2.381236 2 N px 227 -2.068303 8 Cl s
14 1.897069 1 O s 64 1.868607 3 O s
37 -1.683695 2 N s 118 1.629104 5 C s
Vector 118 Occ=0.000000D+00 E= 9.769456D-01
MO Center= 1.7D-01, -4.5D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.770780 5 C s 157 -5.702269 6 Cl s
192 -5.704535 7 Cl s 41 -3.223595 2 N s
123 -3.116490 5 C px 227 -1.918927 8 Cl s
95 -1.489128 4 O s 119 1.355889 5 C px
194 1.351558 7 Cl py 14 1.287797 1 O s
Vector 119 Occ=0.000000D+00 E= 1.002276D+00
MO Center= -1.1D+00, -7.6D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.482000 5 C py 157 1.355815 6 Cl s
192 -1.354943 7 Cl s 66 -1.122674 3 O py
12 1.013650 1 O py 125 0.995553 5 C pz
70 0.823796 3 O py 67 -0.753473 3 O pz
16 -0.695557 1 O py 13 0.679509 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.016822D+00
MO Center= 1.8D-02, -4.6D-01, 6.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.056430 5 C py 125 1.379637 5 C pz
97 -1.306996 4 O py 192 -1.231725 7 Cl s
157 1.223805 6 Cl s 98 -0.881168 4 O pz
120 0.692845 5 C py 131 0.643442 5 C d -2
93 0.545693 4 O py 121 0.467149 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.027720D+00
MO Center= 1.4D-01, -1.9D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.055669 2 N s 122 -3.873654 5 C s
95 3.011377 4 O s 14 -2.896507 1 O s
157 2.519502 6 Cl s 192 2.515575 7 Cl s
10 -1.928351 1 O s 98 1.797340 4 O pz
41 -1.654752 2 N s 96 -1.652781 4 O px
Vector 122 Occ=0.000000D+00 E= 1.056260D+00
MO Center= -2.1D-01, -6.7D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.154705 1 O py 43 1.145775 2 N py
157 1.113114 6 Cl s 192 -1.117186 7 Cl s
16 -1.026199 1 O py 13 0.777653 1 O pz
44 0.769250 2 N pz 17 -0.687564 1 O pz
141 -0.657634 6 Cl s 176 0.657099 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.060437D+00
MO Center= -4.9D-01, -4.2D-01, 7.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.957277 5 C s 68 -6.290393 3 O s
37 6.207038 2 N s 157 -4.808867 6 Cl s
192 -4.806034 7 Cl s 118 4.691248 5 C s
95 -4.136168 4 O s 64 -3.601239 3 O s
42 -3.166163 2 N px 123 -3.081259 5 C px
Vector 124 Occ=0.000000D+00 E= 1.083975D+00
MO Center= -5.7D-01, -9.1D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.492937 2 N s 37 6.106165 2 N s
95 -5.549590 4 O s 68 -4.948971 3 O s
118 4.903370 5 C s 44 -1.978831 2 N pz
38 -1.923242 2 N px 14 -1.898279 1 O s
11 1.855494 1 O px 65 -1.707010 3 O px
Vector 125 Occ=0.000000D+00 E= 1.088730D+00
MO Center= -6.5D-01, -5.0D-01, 9.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.303247 2 N py 66 0.994539 3 O py
70 -0.892471 3 O py 16 -0.837809 1 O py
12 0.813487 1 O py 124 -0.815573 5 C py
44 0.790510 2 N pz 176 0.664194 7 Cl s
133 0.646754 5 C d 0 67 0.641569 3 O pz
Vector 126 Occ=0.000000D+00 E= 1.090860D+00
MO Center= -7.4D-01, -6.2D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.859691 5 C s 14 9.649823 1 O s
68 -8.331799 3 O s 157 -5.933041 6 Cl s
192 -5.943469 7 Cl s 38 -5.059463 2 N px
40 -5.006626 2 N pz 10 4.827048 1 O s
123 -4.758447 5 C px 39 4.407633 2 N py
Vector 127 Occ=0.000000D+00 E= 1.107319D+00
MO Center= -6.7D-01, 1.4D-01, -8.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.654472 6 Cl s 192 -2.642454 7 Cl s
141 -1.723561 6 Cl s 176 1.720604 7 Cl s
140 1.454696 6 Cl s 175 -1.453815 7 Cl s
194 1.200160 7 Cl py 160 1.002929 6 Cl pz
124 0.876736 5 C py 190 -0.718033 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133367D+00
MO Center= -3.1D-01, -3.2D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.603293 5 C s 95 -4.944336 4 O s
118 4.633441 5 C s 157 -4.633260 6 Cl s
192 -4.635049 7 Cl s 37 4.116957 2 N s
121 2.876667 5 C pz 91 -2.775187 4 O s
14 -2.742759 1 O s 41 2.298345 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159627D+00
MO Center= -6.8D-01, -3.8D-01, 7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.320205 8 Cl s 123 -5.462128 5 C px
42 5.374811 2 N px 95 -5.044967 4 O s
14 -4.470401 1 O s 118 4.464246 5 C s
122 -3.573010 5 C s 68 3.134131 3 O s
211 -2.336254 8 Cl s 37 2.231274 2 N s
Vector 130 Occ=0.000000D+00 E= 1.190503D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.749735 5 C py 157 2.488732 6 Cl s
192 -2.496891 7 Cl s 125 1.846720 5 C pz
93 1.774443 4 O py 97 -1.672821 4 O py
94 1.191231 4 O pz 43 1.183199 2 N py
98 -1.122113 4 O pz 44 0.793660 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204230D+00
MO Center= 5.9D-02, 4.8D-02, -8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.180135 5 C px 122 -6.335652 5 C s
227 -6.107911 8 Cl s 157 4.774425 6 Cl s
192 4.770173 7 Cl s 118 -4.663536 5 C s
41 2.876459 2 N s 95 2.774089 4 O s
14 -2.502364 1 O s 141 2.276232 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229646D+00
MO Center= 1.1D+00, -1.7D-01, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.131868 5 C s 41 -6.261398 2 N s
157 -5.078400 6 Cl s 192 -5.077284 7 Cl s
211 -4.634269 8 Cl s 123 -3.621609 5 C px
119 2.635358 5 C px 227 2.556927 8 Cl s
38 2.362139 2 N px 42 -2.226194 2 N px
Vector 133 Occ=0.000000D+00 E= 1.256599D+00
MO Center= -6.3D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.211145 6 Cl s 176 -4.212111 7 Cl s
120 4.160606 5 C py 121 2.792548 5 C pz
157 -2.566097 6 Cl s 192 2.566809 7 Cl s
124 -2.097641 5 C py 190 1.536010 7 Cl py
125 -1.407954 5 C pz 140 -1.278126 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.280793D+00
MO Center= 2.5D-01, -7.1D-02, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.693321 5 C s 211 3.562542 8 Cl s
95 -3.052526 4 O s 157 -2.757313 6 Cl s
192 -2.756335 7 Cl s 38 2.534680 2 N px
119 -2.546380 5 C px 121 2.458831 5 C pz
91 -2.120481 4 O s 118 -1.942777 5 C s
Vector 135 Occ=0.000000D+00 E= 1.308393D+00
MO Center= 7.4D-02, -7.9D-02, 9.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.206382 5 C s 157 -7.162967 6 Cl s
192 -7.161979 7 Cl s 14 6.441804 1 O s
41 -6.253776 2 N s 123 -4.975557 5 C px
68 -4.528130 3 O s 119 -3.791019 5 C px
141 -3.689486 6 Cl s 176 -3.688432 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.382799D+00
MO Center= -2.0D-01, -7.7D-01, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.552332 5 C s 37 -4.066551 2 N s
118 3.537162 5 C s 157 -2.891841 6 Cl s
192 -2.890668 7 Cl s 121 2.778044 5 C pz
40 2.187929 2 N pz 98 2.165084 4 O pz
120 -2.075179 5 C py 94 1.722903 4 O pz
Vector 137 Occ=0.000000D+00 E= 1.450833D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.586286 3 O d 0 23 0.513446 1 O d -2
192 0.513514 7 Cl s 157 -0.499103 6 Cl s
26 -0.360901 1 O d 1 120 0.342480 5 C py
81 0.295217 3 O d 2 78 0.291137 3 O d -1
141 0.259133 6 Cl s 176 -0.256416 7 Cl s
Vector 138 Occ=0.000000D+00 E= 1.468212D+00
MO Center= -5.2D-01, -4.3D-01, 7.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.837281 5 C s 41 -3.737583 2 N s
157 -3.749764 6 Cl s 192 -3.747088 7 Cl s
123 -2.761308 5 C px 10 1.792887 1 O s
119 -1.662231 5 C px 37 -1.535446 2 N s
68 1.183853 3 O s 64 -1.034918 3 O s
Vector 139 Occ=0.000000D+00 E= 1.494270D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.384076 5 C s 41 6.308833 2 N s
68 -5.193826 3 O s 14 -4.432107 1 O s
64 4.442773 3 O s 10 4.208378 1 O s
37 -3.985952 2 N s 95 3.120297 4 O s
42 -1.911793 2 N px 157 1.847505 6 Cl s
Vector 140 Occ=0.000000D+00 E= 1.506729D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.338931 5 C py 192 -1.277549 7 Cl s
157 1.267999 6 Cl s 141 1.068522 6 Cl s
176 -1.069598 7 Cl s 124 1.043749 5 C py
121 0.899991 5 C pz 125 0.701110 5 C pz
190 0.583458 7 Cl py 97 -0.580295 4 O py
Vector 141 Occ=0.000000D+00 E= 1.606724D+00
MO Center= -3.9D-01, -8.3D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.946418 4 O s 68 -4.108444 3 O s
123 3.425502 5 C px 14 3.003294 1 O s
42 -3.017558 2 N px 122 -2.964693 5 C s
227 -2.657703 8 Cl s 91 -2.427797 4 O s
157 2.111604 6 Cl s 192 2.111136 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.630680D+00
MO Center= -9.3D-01, -7.9D-01, 1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.947105 1 O s 68 -7.188680 3 O s
122 6.644854 5 C s 95 -5.422059 4 O s
44 -3.805964 2 N pz 43 3.011009 2 N py
64 2.993810 3 O s 157 -2.414571 6 Cl s
192 -2.414043 7 Cl s 42 -2.226936 2 N px
Vector 143 Occ=0.000000D+00 E= 1.703626D+00
MO Center= -6.8D-01, -8.2D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.870496 3 O s 10 3.599793 1 O s
68 3.274385 3 O s 41 -2.939772 2 N s
40 -2.564858 2 N pz 38 -2.308987 2 N px
122 2.257153 5 C s 39 2.194762 2 N py
14 -1.662760 1 O s 44 1.617297 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.724357D+00
MO Center= -5.1D-01, -5.8D-01, 1.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.991323 1 O s 122 -3.531863 5 C s
64 -3.396965 3 O s 38 -3.221858 2 N px
40 -3.232109 2 N pz 39 2.829292 2 N py
37 -1.694412 2 N s 157 1.579628 6 Cl s
192 1.580379 7 Cl s 91 1.489618 4 O s
Vector 145 Occ=0.000000D+00 E= 1.798656D+00
MO Center= -5.2D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.797148 5 C s 91 -4.281013 4 O s
118 3.864509 5 C s 95 -3.273740 4 O s
37 -3.120898 2 N s 38 2.801694 2 N px
157 -2.691329 6 Cl s 192 -2.692101 7 Cl s
14 2.533575 1 O s 121 2.213605 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819216D+00
MO Center= 9.3D-02, -4.9D-01, 7.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.077658 4 O py 120 -1.037222 5 C py
94 0.719409 4 O pz 121 -0.704946 5 C pz
124 0.703346 5 C py 133 -0.681745 5 C d 0
39 -0.536308 2 N py 157 0.529737 6 Cl s
192 -0.513791 7 Cl s 108 -0.500472 4 O d 2
Vector 147 Occ=0.000000D+00 E= 1.832013D+00
MO Center= -4.8D-01, -8.1D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.268029 5 C s 37 3.958250 2 N s
41 -3.566063 2 N s 157 -2.445425 6 Cl s
192 -2.449753 7 Cl s 10 -1.985650 1 O s
123 -1.813140 5 C px 14 1.653084 1 O s
64 -1.452055 3 O s 42 -1.331056 2 N px
Vector 148 Occ=0.000000D+00 E= 1.856232D+00
MO Center= -3.3D-01, -5.3D-01, 8.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.995537 5 C py 157 0.945375 6 Cl s
192 -0.939956 7 Cl s 39 0.793408 2 N py
106 -0.676315 4 O d 0 125 0.666533 5 C pz
133 -0.589623 5 C d 0 40 0.530747 2 N pz
66 -0.488439 3 O py 77 -0.485175 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.058054D+00
MO Center= -7.5D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.634284 2 N d 0 12 0.603978 1 O py
39 -0.596651 2 N py 50 0.587534 2 N d -2
124 -0.530449 5 C py 25 -0.495353 1 O d 0
79 0.490919 3 O d 0 157 -0.490023 6 Cl s
192 0.490375 7 Cl s 27 -0.465482 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.151153D+00
MO Center= 3.9D-01, -4.0D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.467460 5 C s 95 -2.773410 4 O s
94 2.593851 4 O pz 118 2.583606 5 C s
41 2.320930 2 N s 157 -2.058763 6 Cl s
192 -2.058919 7 Cl s 121 1.951774 5 C pz
38 -1.607711 2 N px 93 -1.603770 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226285D+00
MO Center= 1.1D+00, 3.4D-01, -8.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.359740 8 Cl py 219 1.250763 8 Cl py
225 0.925574 8 Cl py 223 -0.912934 8 Cl pz
220 0.839770 8 Cl pz 151 -0.766026 6 Cl px
186 0.702200 7 Cl px 148 0.676704 6 Cl px
183 -0.630565 7 Cl px 226 0.621409 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.226663D+00
MO Center= -4.2D-01, 5.0D-01, -6.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.323277 6 Cl py 149 -1.192151 6 Cl py
188 1.043356 7 Cl pz 185 -0.950350 7 Cl pz
155 -0.869215 6 Cl py 186 0.821997 7 Cl px
183 -0.771123 7 Cl px 191 -0.691668 7 Cl pz
189 -0.620871 7 Cl px 159 0.504177 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241885D+00
MO Center= 4.4D-01, 2.4D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.835291 5 C s 41 -2.996346 2 N s
37 2.698960 2 N s 91 -2.568549 4 O s
157 -2.315277 6 Cl s 192 -2.314891 7 Cl s
227 -2.059845 8 Cl s 68 1.722609 3 O s
38 1.578545 2 N px 92 1.451816 4 O px
Vector 154 Occ=0.000000D+00 E= 2.256767D+00
MO Center= -6.5D-01, -4.9D-01, 9.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.759904 2 N d 0 54 0.755493 2 N d 2
25 0.688103 1 O d 0 50 0.651805 2 N d -2
53 -0.650822 2 N d 1 77 0.648090 3 O d -2
66 0.613944 3 O py 12 -0.568654 1 O py
80 -0.499716 3 O d 1 67 0.412731 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.260349D+00
MO Center= 3.4D-01, 2.5D-01, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.378270 4 O s 37 -1.622881 2 N s
95 1.096417 4 O s 14 -1.016794 1 O s
118 -0.969038 5 C s 92 -0.903281 4 O px
223 -0.892474 8 Cl pz 188 -0.873338 7 Cl pz
38 -0.830511 2 N px 185 0.806585 7 Cl pz
Vector 156 Occ=0.000000D+00 E= 2.266224D+00
MO Center= 3.9D-01, 1.0D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.179145 5 C s 157 -3.893889 6 Cl s
192 -3.893604 7 Cl s 91 -3.868960 4 O s
37 3.202988 2 N s 123 -2.638159 5 C px
95 -2.168640 4 O s 118 1.893371 5 C s
92 1.543735 4 O px 121 1.476726 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279453D+00
MO Center= 5.9D-01, 4.2D-01, -8.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.721042 6 Cl px 222 -0.688479 8 Cl py
186 -0.668340 7 Cl px 148 -0.646699 6 Cl px
219 0.632780 8 Cl py 183 0.603947 7 Cl px
223 -0.462312 8 Cl pz 220 0.424913 8 Cl pz
231 0.363262 8 Cl d -2 165 0.359961 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.306044D+00
MO Center= -2.1D-01, 4.0D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.039463 5 C s 37 2.678437 2 N s
227 -2.565222 8 Cl s 91 -2.163955 4 O s
123 1.887841 5 C px 64 -1.637486 3 O s
118 1.129746 5 C s 125 -0.964387 5 C pz
186 0.843565 7 Cl px 92 0.803572 4 O px
Vector 159 Occ=0.000000D+00 E= 2.344629D+00
MO Center= 7.3D-01, 4.3D-01, -8.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.611649 8 Cl d 0 199 0.440980 7 Cl d 1
238 -0.406706 8 Cl d 0 164 -0.377353 6 Cl d 1
157 0.363729 6 Cl s 192 -0.361072 7 Cl s
235 0.346138 8 Cl d 2 232 0.291330 8 Cl d -1
204 -0.285494 7 Cl d 1 161 -0.275701 6 Cl d -2
Vector 160 Occ=0.000000D+00 E= 2.348237D+00
MO Center= -3.0D-01, 5.9D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.993682 6 Cl pz 187 0.946309 7 Cl py
150 -0.792534 6 Cl pz 120 0.780413 5 C py
184 -0.739952 7 Cl py 121 0.523234 5 C pz
141 0.509042 6 Cl s 176 -0.509072 7 Cl s
156 -0.445417 6 Cl pz 161 0.434146 6 Cl d -2
Vector 161 Occ=0.000000D+00 E= 2.354906D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.302945 5 C s 123 -1.493906 5 C px
157 -1.420426 6 Cl s 192 -1.420457 7 Cl s
64 -1.173822 3 O s 37 0.975320 2 N s
227 0.880078 8 Cl s 232 -0.708975 8 Cl d -1
65 -0.598576 3 O px 38 -0.579176 2 N px
Vector 162 Occ=0.000000D+00 E= 2.365866D+00
MO Center= 2.7D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.528145 5 C s 38 -1.107031 2 N px
227 -1.067797 8 Cl s 64 -0.993078 3 O s
94 0.880723 4 O pz 95 -0.834018 4 O s
188 -0.813060 7 Cl pz 152 0.757636 6 Cl py
157 -0.714260 6 Cl s 192 -0.712023 7 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368173D+00
MO Center= -9.3D-02, 5.3D-01, -7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.100473 6 Cl pz 157 -1.063179 6 Cl s
192 1.065744 7 Cl s 187 1.046285 7 Cl py
150 -0.846900 6 Cl pz 124 -0.769535 5 C py
184 -0.770396 7 Cl py 120 0.631481 5 C py
141 0.548813 6 Cl s 176 -0.549039 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382694D+00
MO Center= 3.1D-02, 1.3D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.827462 5 C s 41 -2.172172 2 N s
64 2.116639 3 O s 37 -1.998856 2 N s
157 -2.005856 6 Cl s 192 -2.002967 7 Cl s
123 -1.653133 5 C px 38 1.474262 2 N px
10 1.311591 1 O s 95 -1.234979 4 O s
Vector 165 Occ=0.000000D+00 E= 2.407842D+00
MO Center= 2.7D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.098076 7 Cl s 157 1.089573 6 Cl s
124 0.912148 5 C py 188 -0.772614 7 Cl pz
152 -0.736081 6 Cl py 151 -0.619969 6 Cl px
125 0.612739 5 C pz 185 0.602101 7 Cl pz
149 0.541820 6 Cl py 141 -0.493231 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.440869D+00
MO Center= -2.1D-01, 1.9D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.057515 5 C s 157 -6.674000 6 Cl s
192 -6.673232 7 Cl s 123 -5.703047 5 C px
41 -5.272463 2 N s 37 4.159820 2 N s
64 -2.795200 3 O s 227 2.466977 8 Cl s
95 -2.204624 4 O s 91 -1.777971 4 O s
Vector 167 Occ=0.000000D+00 E= 2.463459D+00
MO Center= 3.8D-01, 3.4D-01, -6.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.908064 8 Cl s 123 -3.807808 5 C px
41 -3.005403 2 N s 91 -2.441918 4 O s
95 -1.810387 4 O s 118 1.716434 5 C s
125 1.693716 5 C pz 10 1.244254 1 O s
40 -1.187535 2 N pz 68 1.048267 3 O s
Vector 168 Occ=0.000000D+00 E= 2.483851D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.607974 5 C d 0 163 -0.589259 6 Cl d 0
222 0.576655 8 Cl py 151 -0.573186 6 Cl px
168 0.569341 6 Cl d 0 197 -0.557686 7 Cl d -1
202 0.550768 7 Cl d -1 186 0.510229 7 Cl px
124 -0.488751 5 C py 219 -0.450628 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.492885D+00
MO Center= -2.8D-01, -1.6D-01, 3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.237341 5 C s 68 3.391774 3 O s
10 -3.355508 1 O s 64 3.034057 3 O s
38 2.623432 2 N px 14 -2.365337 1 O s
41 -2.324304 2 N s 157 -2.111314 6 Cl s
192 -2.111617 7 Cl s 40 1.960050 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.514647D+00
MO Center= -3.9D-01, -3.7D-01, 6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.532271 2 N s 122 5.177165 5 C s
10 -4.409138 1 O s 64 -3.997692 3 O s
65 -2.374633 3 O px 13 2.286998 1 O pz
123 -1.967381 5 C px 157 -1.909034 6 Cl s
192 -1.909017 7 Cl s 41 -1.840781 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529607D+00
MO Center= 4.5D-01, 4.9D-01, -8.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.516652 8 Cl d -2 165 0.503178 6 Cl d 2
189 0.476376 7 Cl px 236 0.432067 8 Cl d -2
196 0.415236 7 Cl d -2 170 -0.412539 6 Cl d 2
154 -0.406331 6 Cl px 225 -0.405371 8 Cl py
186 -0.380786 7 Cl px 234 0.356674 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.553276D+00
MO Center= 9.4D-01, 8.8D-02, -4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.080781 2 N s 10 -3.062256 1 O s
227 -2.424119 8 Cl s 38 1.866790 2 N px
123 1.413546 5 C px 157 1.405870 6 Cl s
192 1.407381 7 Cl s 13 1.330323 1 O pz
92 0.989982 4 O px 12 -0.966715 1 O py
Vector 173 Occ=0.000000D+00 E= 2.556925D+00
MO Center= -1.4D-01, 5.9D-01, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.719064 6 Cl s 192 -1.714845 7 Cl s
124 0.768031 5 C py 190 0.719725 7 Cl py
167 0.556769 6 Cl d -1 155 0.548829 6 Cl py
162 -0.544534 6 Cl d -1 205 0.546843 7 Cl d 2
125 0.515266 5 C pz 200 -0.492296 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.570688D+00
MO Center= 6.8D-01, 2.0D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.465339 2 N s 227 2.980068 8 Cl s
10 -2.815893 1 O s 123 -2.329072 5 C px
157 -1.476527 6 Cl s 192 -1.478307 7 Cl s
14 -1.437521 1 O s 13 1.381413 1 O pz
40 1.155300 2 N pz 95 -1.088605 4 O s
Vector 175 Occ=0.000000D+00 E= 2.621946D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.862394 5 C s 64 4.484829 3 O s
10 -3.548589 1 O s 68 2.931830 3 O s
65 2.898783 3 O px 38 2.811953 2 N px
40 2.760843 2 N pz 14 -2.489512 1 O s
39 -2.429324 2 N py 157 2.050312 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.644967D+00
MO Center= 4.9D-01, 2.9D-01, -5.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.726861 5 C py 121 1.829066 5 C pz
141 1.599985 6 Cl s 176 -1.600282 7 Cl s
116 -0.771418 5 C py 187 0.729120 7 Cl py
151 0.646534 6 Cl px 112 0.585180 5 C py
157 0.566779 6 Cl s 192 -0.567956 7 Cl s
Vector 177 Occ=0.000000D+00 E= 2.658956D+00
MO Center= -2.2D-01, 1.6D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.692236 5 C s 157 -2.978064 6 Cl s
192 -2.977950 7 Cl s 41 -2.835013 2 N s
118 2.506157 5 C s 64 -2.327239 3 O s
123 -2.056675 5 C px 121 1.915645 5 C pz
38 -1.740772 2 N px 10 1.654271 1 O s
Vector 178 Occ=0.000000D+00 E= 2.704117D+00
MO Center= -6.7D-01, -5.2D-01, 9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.372696 5 C s 227 -2.205803 8 Cl s
68 -1.773317 3 O s 37 -1.752606 2 N s
10 1.512963 1 O s 42 -1.413591 2 N px
121 1.391620 5 C pz 53 -1.382409 2 N d 1
11 -1.224843 1 O px 157 -1.220868 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.798453D+00
MO Center= 1.1D-02, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.351497 5 C s 119 -3.848185 5 C px
211 2.425096 8 Cl s 157 -1.479214 6 Cl s
192 -1.479153 7 Cl s 121 1.364229 5 C pz
221 -1.345456 8 Cl px 227 -1.313333 8 Cl s
115 1.169711 5 C px 91 -1.049787 4 O s
Vector 180 Occ=0.000000D+00 E= 2.938630D+00
MO Center= 1.7D-01, 2.2D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.748338 5 C s 91 -3.459083 4 O s
37 2.417412 2 N s 141 -2.057145 6 Cl s
176 -2.057094 7 Cl s 94 1.741809 4 O pz
95 -1.722071 4 O s 64 -1.637274 3 O s
68 -1.498607 3 O s 187 1.418194 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.258406D+00
MO Center= 4.4D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.525148 5 C s 91 -4.579106 4 O s
121 3.155259 5 C pz 95 -2.973841 4 O s
227 -2.165549 8 Cl s 94 2.049234 4 O pz
120 -1.953495 5 C py 117 1.932706 5 C pz
211 1.895459 8 Cl s 118 1.826491 5 C s
Vector 182 Occ=0.000000D+00 E= 3.259783D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.837607 6 Cl s 176 -2.837891 7 Cl s
120 2.525172 5 C py 187 1.952051 7 Cl py
121 1.694405 5 C pz 153 1.501132 6 Cl pz
116 1.471854 5 C py 151 1.330047 6 Cl px
117 0.987651 5 C pz 131 -0.918504 5 C d -2
Vector 183 Occ=0.000000D+00 E= 3.332742D+00
MO Center= 3.9D-01, 1.9D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.373566 5 C px 211 -3.157542 8 Cl s
221 2.123449 8 Cl px 141 2.109540 6 Cl s
176 2.109598 7 Cl s 122 -2.009671 5 C s
115 1.660448 5 C px 187 -1.478182 7 Cl py
153 1.189358 6 Cl pz 95 -1.090614 4 O s
Vector 184 Occ=0.000000D+00 E= 3.407913D+00
MO Center= 3.0D-01, 1.7D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.890551 5 C d 0 128 -0.785752 5 C d 0
131 -0.734128 5 C d -2 126 0.670962 5 C d -2
132 0.510829 5 C d -1 127 -0.454051 5 C d -1
93 -0.377143 4 O py 168 0.298585 6 Cl d 0
222 0.299893 8 Cl py 134 0.283709 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.447712D+00
MO Center= 2.8D-01, 2.0D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.894986 1 O s 129 0.883499 5 C d 1
119 0.790653 5 C px 134 -0.743366 5 C d 1
131 -0.737010 5 C d -2 40 -0.698690 2 N pz
91 -0.664240 4 O s 38 -0.660750 2 N px
126 0.661165 5 C d -2 39 0.604322 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473371D+00
MO Center= 2.4D-01, 2.1D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.603114 5 C d -2 130 0.574601 5 C d 2
129 -0.553246 5 C d 1 128 0.504443 5 C d 0
135 -0.454124 5 C d 2 116 -0.439416 5 C py
133 -0.431809 5 C d 0 131 -0.427796 5 C d -2
134 0.411542 5 C d 1 184 0.342038 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.521738D+00
MO Center= 3.7D-01, 1.4D-01, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.616927 5 C s 41 -1.168534 2 N s
135 -0.986998 5 C d 2 130 0.969533 5 C d 2
119 -0.943204 5 C px 132 0.682790 5 C d -1
38 0.660819 2 N px 92 0.655239 4 O px
94 -0.608476 4 O pz 211 0.599781 8 Cl s
Vector 188 Occ=0.000000D+00 E= 3.619635D+00
MO Center= 3.7D-01, -6.1D-02, -2.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.782136 4 O s 94 -1.638287 4 O pz
117 -1.519100 5 C pz 41 -1.346917 2 N s
93 1.143385 4 O py 116 1.016688 5 C py
37 -0.978520 2 N s 95 0.950016 4 O s
127 0.877354 5 C d -1 68 0.827465 3 O s
Vector 189 Occ=0.000000D+00 E= 3.681527D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.364714 2 N py 31 -1.025121 2 N py
36 0.916056 2 N pz 124 -0.906382 5 C py
157 -0.751282 6 Cl s 192 0.748716 7 Cl s
32 -0.688091 2 N pz 39 -0.671094 2 N py
125 -0.608289 5 C pz 40 -0.450368 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.149102D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.420349 5 C s 91 -2.013088 4 O s
34 1.761624 2 N px 64 1.567788 3 O s
92 1.481948 4 O px 96 -1.177780 4 O px
227 -1.092539 8 Cl s 30 -1.034783 2 N px
36 -1.008496 2 N pz 98 0.934980 4 O pz
Vector 191 Occ=0.000000D+00 E= 4.348754D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.190325 5 C s 157 -1.931498 6 Cl s
192 -1.930983 7 Cl s 123 -1.621186 5 C px
36 -1.541483 2 N pz 10 1.469088 1 O s
64 -1.453170 3 O s 68 -1.368661 3 O s
14 1.349005 1 O s 35 1.280984 2 N py
Vector 192 Occ=0.000000D+00 E= 4.610565D+00
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.331100 2 N s 10 -1.389786 1 O s
95 1.332734 4 O s 227 -1.276132 8 Cl s
64 -1.151676 3 O s 123 1.067992 5 C px
51 -0.954612 2 N d -1 41 -0.873092 2 N s
42 -0.789816 2 N px 46 0.741006 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.620013D+00
MO Center= -7.9D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.831334 2 N d 0 52 -0.687437 2 N d 0
49 0.543353 2 N d 2 54 -0.488192 2 N d 2
8 0.413486 1 O py 120 -0.382988 5 C py
46 0.372339 2 N d -1 141 -0.319594 6 Cl s
176 0.319090 7 Cl s 4 -0.297356 1 O py
Vector 194 Occ=0.000000D+00 E= 4.657314D+00
MO Center= -8.5D-01, -8.8D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.883410 2 N d -2 50 -0.674005 2 N d -2
48 -0.549262 2 N d 1 53 0.441173 2 N d 1
157 -0.392275 6 Cl s 192 0.392728 7 Cl s
120 -0.352033 5 C py 62 -0.338810 3 O py
47 -0.270515 2 N d 0 93 0.262730 4 O py
Vector 195 Occ=0.000000D+00 E= 4.827743D+00
MO Center= -8.8D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.702373 5 C s 14 1.300678 1 O s
227 -1.283596 8 Cl s 10 -1.247803 1 O s
68 -1.182866 3 O s 157 -1.046363 6 Cl s
192 -1.046478 7 Cl s 64 1.033363 3 O s
95 -1.002989 4 O s 52 0.817964 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.910212D+00
MO Center= -7.4D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.701925 2 N s 41 -1.322325 2 N s
91 -1.326867 4 O s 92 1.260432 4 O px
122 1.147052 5 C s 68 0.986062 3 O s
53 0.949621 2 N d 1 38 0.874429 2 N px
95 -0.838682 4 O s 48 -0.752875 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950733D+00
MO Center= -8.4D-01, -7.9D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.995926 5 C py 157 0.864522 6 Cl s
192 -0.863608 7 Cl s 62 0.849967 3 O py
89 -0.694443 4 O py 58 -0.686600 3 O py
8 0.667757 1 O py 125 0.668580 5 C pz
66 -0.626964 3 O py 63 0.570395 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.970135D+00
MO Center= -8.6D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.010396 1 O py 4 -0.824693 1 O py
157 -0.750586 6 Cl s 192 0.751635 7 Cl s
9 0.677986 1 O pz 12 -0.669601 1 O py
62 -0.622067 3 O py 124 -0.575367 5 C py
5 -0.553421 1 O pz 58 0.512847 3 O py
Vector 199 Occ=0.000000D+00 E= 5.019216D+00
MO Center= -1.5D-01, -6.0D-01, 9.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.302497 5 C py 89 -1.144401 4 O py
157 1.127637 6 Cl s 192 -1.127158 7 Cl s
93 0.955595 4 O py 85 0.882772 4 O py
125 0.874424 5 C pz 90 -0.768347 4 O pz
97 -0.733425 4 O py 62 -0.665718 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130920D+00
MO Center= -4.9D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.561627 3 O s 122 1.419995 5 C s
7 1.321035 1 O px 38 1.076077 2 N px
10 -1.006186 1 O s 3 -0.919347 1 O px
54 -0.815730 2 N d 2 52 0.752972 2 N d 0
40 0.691111 2 N pz 39 -0.684389 2 N py
Vector 201 Occ=0.000000D+00 E= 5.147445D+00
MO Center= -1.3D+00, -5.8D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.313262 5 C s 42 -1.932988 2 N px
157 -1.930853 6 Cl s 192 -1.931009 7 Cl s
227 -1.594680 8 Cl s 41 -1.467222 2 N s
68 -1.327481 3 O s 63 -1.121979 3 O pz
10 1.091307 1 O s 14 0.984523 1 O s
Vector 202 Occ=0.000000D+00 E= 5.278416D+00
MO Center= -7.5D-03, -7.2D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.160680 5 C s 91 1.632224 4 O s
41 -1.612569 2 N s 157 -1.572735 6 Cl s
192 -1.572530 7 Cl s 64 -1.484609 3 O s
88 -1.265842 4 O px 38 -1.146559 2 N px
37 1.100900 2 N s 53 -1.061908 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.575817D+00
MO Center= 1.2D-01, -5.9D-01, 8.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.367190 4 O pz 95 1.038299 4 O s
10 -0.953194 1 O s 86 -0.926275 4 O pz
41 -0.895963 2 N s 53 -0.844522 2 N d 1
89 -0.778844 4 O py 40 0.708438 2 N pz
88 -0.678856 4 O px 42 -0.556078 2 N px
Vector 204 Occ=0.000000D+00 E= 5.900532D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.010552 2 N s 122 2.595323 5 C s
10 -2.236600 1 O s 64 -2.043716 3 O s
61 -1.250728 3 O px 41 -1.166869 2 N s
9 1.046494 1 O pz 95 -1.011823 4 O s
34 -0.817933 2 N px 227 -0.794253 8 Cl s
Vector 205 Occ=0.000000D+00 E= 6.263228D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.533476 1 O s 64 -3.320932 3 O s
36 -1.736803 2 N pz 34 -1.651729 2 N px
38 -1.530434 2 N px 35 1.504176 2 N py
40 -1.406979 2 N pz 122 -1.284208 5 C s
39 1.257932 2 N py 9 -1.225565 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.644917D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.704189 1 O d -2 74 0.544998 3 O d 0
21 -0.464626 1 O d 1 23 -0.342062 1 O d -2
76 0.278528 3 O d 2 73 0.269743 3 O d -1
79 -0.259410 3 O d 0 22 0.231767 1 O d 2
26 0.224470 1 O d 1 19 -0.151600 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.657884D+00
MO Center= -1.1D+00, -8.0D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.534386 3 O d 0 72 -0.488796 3 O d -2
18 -0.451549 1 O d -2 157 0.425545 6 Cl s
192 -0.426559 7 Cl s 99 -0.355101 4 O d -2
73 0.313540 3 O d -1 124 0.307481 5 C py
20 0.303175 1 O d 0 79 -0.268184 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.721721D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.741631 5 C s 64 -1.366829 3 O s
10 1.255046 1 O s 41 -1.177007 2 N s
38 -0.905984 2 N px 22 0.857046 1 O d 2
123 -0.830243 5 C px 40 -0.820789 2 N pz
157 -0.815075 6 Cl s 192 -0.814694 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.747125D+00
MO Center= -1.7D+00, -4.9D-01, 1.3D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.150882 5 C s 157 -1.933486 6 Cl s
192 -1.933445 7 Cl s 123 -1.806267 5 C px
41 -1.739179 2 N s 10 -0.882659 1 O s
73 -0.825351 3 O d -1 37 0.786161 2 N s
91 -0.755167 4 O s 227 0.756770 8 Cl s
Vector 210 Occ=0.000000D+00 E= 6.819635D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.533140 4 O d -2 120 -0.474326 5 C py
102 -0.422650 4 O d 1 20 0.413446 1 O d 0
141 -0.373658 6 Cl s 176 0.373565 7 Cl s
103 0.346916 4 O d 2 76 0.332687 3 O d 2
104 -0.329196 4 O d -2 121 -0.318357 5 C pz
Vector 211 Occ=0.000000D+00 E= 6.857621D+00
MO Center= -3.3D-01, -6.8D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.627030 4 O d -2 72 -0.486244 3 O d -2
101 -0.442084 4 O d 0 104 -0.395032 4 O d -2
77 0.331353 3 O d -2 102 -0.324849 4 O d 1
75 0.305615 3 O d 1 20 -0.296523 1 O d 0
100 -0.291281 4 O d -1 106 0.289543 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.872990D+00
MO Center= -4.8D-01, -7.1D-01, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.895441 5 C s 95 -1.553741 4 O s
157 -1.222562 6 Cl s 192 -1.223035 7 Cl s
123 -0.992878 5 C px 37 0.870298 2 N s
118 0.751053 5 C s 91 -0.676258 4 O s
41 -0.640409 2 N s 10 -0.610876 1 O s
Vector 213 Occ=0.000000D+00 E= 6.889941D+00
MO Center= -8.8D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.672589 1 O d 0 22 0.499074 1 O d 2
25 -0.479140 1 O d 0 39 -0.403727 2 N py
157 -0.374080 6 Cl s 192 0.372492 7 Cl s
27 -0.354122 1 O d 2 124 -0.335818 5 C py
76 -0.331579 3 O d 2 74 -0.322533 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969641D+00
MO Center= -7.4D-02, -6.0D-01, 9.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.771749 4 O d 0 120 -0.575683 5 C py
106 -0.548758 4 O d 0 103 0.498880 4 O d 2
121 -0.386600 5 C pz 72 -0.374229 3 O d -2
108 -0.351487 4 O d 2 100 0.346625 4 O d -1
141 -0.340075 6 Cl s 176 0.339966 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.998435D+00
MO Center= -3.2D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.743375 5 C s 95 -1.355046 4 O s
157 -1.138019 6 Cl s 192 -1.138017 7 Cl s
64 -0.887813 3 O s 123 -0.778292 5 C px
118 0.673692 5 C s 38 -0.653252 2 N px
91 -0.634492 4 O s 10 0.607323 1 O s
Vector 216 Occ=0.000000D+00 E= 7.074274D+00
MO Center= -1.1D+00, -8.8D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.609175 5 C s 37 2.306848 2 N s
95 -2.290140 4 O s 157 -1.710367 6 Cl s
192 -1.710170 7 Cl s 118 1.691591 5 C s
91 -1.533164 4 O s 123 -0.983775 5 C px
121 0.810473 5 C pz 38 0.734311 2 N px
Vector 217 Occ=0.000000D+00 E= 7.193084D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.284993 2 N s 14 -2.861793 1 O s
10 -2.146281 1 O s 122 -1.455939 5 C s
40 1.356002 2 N pz 13 1.308242 1 O pz
64 -1.163528 3 O s 12 -1.005413 1 O py
44 1.006782 2 N pz 41 0.935195 2 N s
Vector 218 Occ=0.000000D+00 E= 7.201479D+00
MO Center= -1.5D+00, -6.1D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.471989 3 O s 122 -2.751001 5 C s
37 -2.463342 2 N s 64 2.205911 3 O s
14 -1.993081 1 O s 38 1.881348 2 N px
65 1.559409 3 O px 157 1.167564 6 Cl s
192 1.167718 7 Cl s 42 1.142303 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278353D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.451337 2 N s 118 1.448053 5 C s
91 -1.368102 4 O s 122 1.103098 5 C s
14 -1.028041 1 O s 95 -0.991188 4 O s
123 -0.896802 5 C px 119 0.753997 5 C px
10 -0.726904 1 O s 68 0.713753 3 O s
Vector 220 Occ=0.000000D+00 E= 7.412186D+00
MO Center= 2.9D-01, -6.4D-01, 8.6D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.609749 5 C s 94 1.531194 4 O pz
37 -1.389550 2 N s 41 1.327682 2 N s
95 -1.083908 4 O s 93 -0.885915 4 O py
121 0.773933 5 C pz 107 0.736083 4 O d 1
108 0.722541 4 O d 2 92 -0.693587 4 O px
Vector 221 Occ=0.000000D+00 E= 9.744385D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264207 6 Cl s 174 -2.264533 7 Cl s
138 -1.893633 6 Cl s 173 1.893907 7 Cl s
140 -1.481348 6 Cl s 175 1.481542 7 Cl s
157 -1.413069 6 Cl s 192 1.414102 7 Cl s
141 1.309324 6 Cl s 176 -1.309417 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.761022D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.203734 8 Cl s 227 -3.053108 8 Cl s
123 2.973814 5 C px 122 -2.842693 5 C s
208 -2.673985 8 Cl s 157 2.352822 6 Cl s
192 2.351980 7 Cl s 210 -2.128946 8 Cl s
211 1.947409 8 Cl s 41 1.662587 2 N s
Vector 223 Occ=0.000000D+00 E= 9.778900D+00
MO Center= -4.5D-01, 6.4D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.971206 5 C s 41 -2.668360 2 N s
123 -2.408647 5 C px 139 -2.273977 6 Cl s
174 -2.273576 7 Cl s 157 -2.127222 6 Cl s
192 -2.127142 7 Cl s 138 1.893585 6 Cl s
173 1.893251 7 Cl s 141 -1.584740 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350185D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.212609 5 C s 109 2.028846 5 C s
122 1.424241 5 C s 114 0.731433 5 C s
118 -0.616796 5 C s 157 -0.558335 6 Cl s
192 -0.558319 7 Cl s 91 -0.533655 4 O s
41 -0.360564 2 N s 94 0.350305 4 O pz
Vector 225 Occ=0.000000D+00 E= 2.583404D+01
MO Center= -4.0D-01, 6.4D-01, -8.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.244761 6 Cl py 143 2.223881 6 Cl py
182 1.873054 7 Cl pz 179 1.855634 7 Cl pz
149 -1.583864 6 Cl py 180 1.439350 7 Cl px
177 1.425952 7 Cl px 185 -1.321590 7 Cl pz
183 -1.015310 7 Cl px 145 -0.879945 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.584760D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.363956 8 Cl py 213 2.342330 8 Cl py
219 -1.669818 8 Cl py 217 1.587590 8 Cl pz
214 1.573066 8 Cl pz 180 -1.180763 7 Cl px
145 1.167343 6 Cl px 177 -1.169846 7 Cl px
142 1.156549 6 Cl px 220 -1.121419 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589415D+01
MO Center= 1.1D+00, 3.9D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.833026 8 Cl pz 214 -1.817038 8 Cl pz
122 1.785968 5 C s 180 -1.501109 7 Cl px
216 1.500913 8 Cl py 177 -1.487909 7 Cl px
213 1.487848 8 Cl py 145 -1.427928 6 Cl px
142 -1.415384 6 Cl px 215 -1.316555 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600458D+01
MO Center= -2.4D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.662654 5 C s 182 -2.204339 7 Cl pz
179 -2.187376 7 Cl pz 146 1.642139 6 Cl py
143 1.629597 6 Cl py 185 1.576235 7 Cl pz
147 -1.551539 6 Cl pz 144 -1.539370 6 Cl pz
149 -1.175534 6 Cl py 157 -1.155143 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607337D+01
MO Center= 1.6D-01, 5.5D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.681156 6 Cl pz 144 1.669379 6 Cl pz
182 -1.432542 7 Cl pz 179 -1.422516 7 Cl pz
216 1.402023 8 Cl py 213 1.392326 8 Cl py
180 1.227644 7 Cl px 177 1.219052 7 Cl px
150 -1.209846 6 Cl pz 145 -1.162111 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607466D+01
MO Center= 4.4D-01, 5.1D-01, -8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.765831 7 Cl px 177 1.753508 7 Cl px
217 -1.713286 8 Cl pz 214 -1.701549 8 Cl pz
145 1.454160 6 Cl px 142 1.444061 6 Cl px
146 -1.305671 6 Cl py 143 -1.296530 6 Cl py
183 -1.271467 7 Cl px 220 1.236126 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.710253D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.249778 7 Cl py 181 2.243587 7 Cl py
184 -1.764025 7 Cl py 144 1.722495 6 Cl pz
147 1.717786 6 Cl pz 142 1.633166 6 Cl px
145 1.628849 6 Cl px 150 -1.350084 6 Cl pz
187 1.348237 7 Cl py 120 1.273443 5 C py
Vector 232 Occ=0.000000D+00 E= 2.731838D+01
MO Center= 1.4D+00, 3.3D-01, -9.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.008536 8 Cl px 215 2.995426 8 Cl px
122 -2.720425 5 C s 227 2.507081 8 Cl s
218 -2.376988 8 Cl px 118 1.861298 5 C s
221 1.808347 8 Cl px 211 -1.513502 8 Cl s
123 -1.271814 5 C px 142 -0.986720 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746781D+01
MO Center= -4.8D-02, 5.7D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.423547 5 C s 157 -2.324790 6 Cl s
192 -2.324715 7 Cl s 178 -2.284952 7 Cl py
181 -2.272632 7 Cl py 123 -2.042358 5 C px
144 1.863078 6 Cl pz 147 1.853162 6 Cl pz
184 1.816374 7 Cl py 119 1.748936 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545353D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302764 2 N s 28 2.151168 2 N s
64 -0.578397 3 O s 33 0.565150 2 N s
10 -0.505477 1 O s 41 -0.400167 2 N s
37 0.393295 2 N s 38 -0.272608 2 N px
65 -0.257082 3 O px 13 0.213910 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986215D+01
MO Center= -9.2D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.855729 1 O s 1 1.777260 1 O s
56 -1.347417 3 O s 55 1.290331 3 O s
122 0.963910 5 C s 41 -0.723352 2 N s
83 -0.499179 4 O s 82 0.478094 4 O s
10 -0.458786 1 O s 14 0.438631 1 O s
Vector 236 Occ=0.000000D+00 E= 4.989090D+01
MO Center= -2.2D-01, -5.8D-01, 9.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.954071 4 O s 82 1.869948 4 O s
56 1.246953 3 O s 55 -1.193284 3 O s
91 -0.800063 4 O s 118 0.470150 5 C s
68 -0.405626 3 O s 2 -0.379844 1 O s
1 0.363559 1 O s 37 0.340959 2 N s
Vector 237 Occ=0.000000D+00 E= 4.994084D+01
MO Center= -7.8D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.466162 3 O s 55 -1.401416 3 O s
2 -1.388493 1 O s 1 1.327259 1 O s
83 1.205780 4 O s 82 -1.152495 4 O s
64 0.510959 3 O s 91 0.511163 4 O s
14 0.466287 1 O s 68 -0.457415 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157412D+02
MO Center= -4.5D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356669 6 Cl s 172 -1.356935 7 Cl s
136 -1.090604 6 Cl s 171 1.090818 7 Cl s
138 -1.030735 6 Cl s 173 1.030937 7 Cl s
139 0.706269 6 Cl s 174 -0.706408 7 Cl s
140 -0.336183 6 Cl s 175 0.336246 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157590D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.865887 8 Cl s 206 -1.499810 8 Cl s
208 -1.418734 8 Cl s 209 0.973844 8 Cl s
227 -0.625229 8 Cl s 123 0.501479 5 C px
210 -0.470020 8 Cl s 211 0.429269 8 Cl s
157 0.377573 6 Cl s 192 0.377355 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157919D+02
MO Center= -3.2D-01, 6.2D-01, -8.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.319648 6 Cl s 172 -1.319573 7 Cl s
122 1.247427 5 C s 136 1.060606 6 Cl s
171 1.060545 7 Cl s 138 1.004511 6 Cl s
173 1.004454 7 Cl s 123 -0.718053 5 C px
139 -0.691576 6 Cl s 174 -0.691537 7 Cl s
center of mass
--------------
x = 0.01301167 y = 0.01544019 z = -0.02701435
moments of inertia (a.u.)
------------------
1740.126759084714 -176.907578757755 355.102273605384
-176.907578757755 1894.953373412223 270.481695466285
355.102273605384 270.481695466285 1528.990792064682
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.017738 -0.073615 -0.073615 0.129492
1 0 1 0 0.082466 0.054066 0.054066 -0.025667
1 0 0 1 -0.117549 -0.056111 -0.056111 -0.005328
2 2 0 0 -48.347485 -230.642355 -230.642355 412.937224
2 1 1 0 0.554341 -43.539797 -43.539797 87.633934
2 1 0 1 -0.362033 87.905803 87.905803 -176.173639
2 0 2 0 -47.931755 -192.477251 -192.477251 337.022746
2 0 1 1 1.473942 68.966961 68.966961 -136.459980
2 0 0 2 -48.914437 -284.663477 -284.663477 520.412517
Line search:
step= 1.00 grad=-1.8D-04 hess= 7.6D-05 energy= -1699.141822 mode=downhill
new step= 1.19 predicted energy= -1699.141824
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.53081182 -1.57250437 2.50446786
2 N 7.0000 -0.82210737 -0.89198204 1.57926433
3 O 8.0000 -1.84024619 -0.42272121 1.19121150
4 O 8.0000 0.45096257 -0.60332674 0.76086660
5 C 6.0000 0.34882360 0.17999153 -0.37461826
6 Cl 17.0000 -0.70135394 -0.56178917 -1.63175219
7 Cl 17.0000 -0.20730166 1.85107194 -0.01167109
8 Cl 17.0000 2.03231210 0.23650642 -0.97217602
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 655.1704969206
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1503972410 -0.0263190119 -0.0107330499
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 649.3
Time prior to 1st pass: 649.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418186841 -2.35D+03 6.42D-05 3.71D-05 657.2
d= 0,ls=0.0,diis 2 -1699.1418243382 -5.65D-06 1.71D-05 6.59D-06 665.4
d= 0,ls=0.0,diis 3 -1699.1418235407 7.97D-07 8.24D-06 1.60D-05 673.4
Total DFT energy = -1699.141823540726
One electron energy = -3645.567655416316
Coulomb energy = 1413.947991968273
Exchange-Corr. energy = -122.692657013322
Nuclear repulsion energy = 655.170496920640
Numeric. integr. density = 88.000001108876
Total iterative time = 24.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015941D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015893D+02
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.653356 6 Cl s 136 0.411157 6 Cl s
172 0.030655 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015893D+02
MO Center= -2.1D-01, 1.8D+00, -1.5D-02, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.653356 7 Cl s 171 0.411157 7 Cl s
137 -0.030656 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924685D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551297 4 O s 83 0.469690 4 O s
Vector 5 Occ=2.000000D+00 E=-1.924639D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551277 3 O s 56 0.469696 3 O s
Vector 6 Occ=2.000000D+00 E=-1.924280D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551288 1 O s 2 0.469715 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465498D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557539 2 N s 29 0.465615 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043258D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563357 5 C s 110 0.463514 5 C s
Vector 9 Occ=2.000000D+00 E=-9.508368D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610142 8 Cl s 208 0.497729 8 Cl s
207 -0.326968 8 Cl s 206 -0.121798 8 Cl s
210 0.060540 8 Cl s 227 0.045489 8 Cl s
123 -0.041969 5 C px 122 0.035914 5 C s
157 -0.032766 6 Cl s 192 -0.032763 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503772D+00
MO Center= -6.7D-01, -4.3D-01, -1.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.592691 6 Cl s 138 0.483507 6 Cl s
137 -0.317625 6 Cl s 174 0.144706 7 Cl s
136 -0.118317 6 Cl s 173 0.118153 7 Cl s
172 -0.077600 7 Cl s 140 0.059128 6 Cl s
122 0.058253 5 C s 192 -0.036635 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.503770D+00
MO Center= -2.3D-01, 1.7D+00, -1.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.592738 7 Cl s 173 0.483491 7 Cl s
172 -0.317624 7 Cl s 139 -0.144896 6 Cl s
138 -0.118086 6 Cl s 171 -0.118318 7 Cl s
137 0.077593 6 Cl s 175 0.058845 7 Cl s
122 0.035373 5 C s 157 -0.033970 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.273982D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.160711 8 Cl px 214 -0.415059 8 Cl pz
215 0.313887 8 Cl px 217 -0.112244 8 Cl pz
218 0.050067 8 Cl px 213 0.041019 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.269151D+00
MO Center= -6.8D-01, -4.4D-01, -1.5D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.837015 6 Cl pz 142 0.687876 6 Cl px
143 0.516968 6 Cl py 178 0.263580 7 Cl py
147 0.226348 6 Cl pz 145 0.186018 6 Cl px
146 0.139799 6 Cl py 177 -0.083343 7 Cl px
181 0.071277 7 Cl py 179 0.061399 7 Cl pz
Vector 14 Occ=2.000000D+00 E=-7.269149D+00
MO Center= -2.3D-01, 1.7D+00, -9.7D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.117359 7 Cl py 177 -0.353219 7 Cl px
181 0.302160 7 Cl py 179 0.260325 7 Cl pz
144 -0.197452 6 Cl pz 142 -0.162253 6 Cl px
143 -0.121968 6 Cl py 180 -0.095517 7 Cl px
182 0.070398 7 Cl pz 147 -0.053396 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-7.262621D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.943625 8 Cl pz 213 -0.707741 8 Cl py
212 0.362436 8 Cl px 217 0.255083 8 Cl pz
216 -0.191318 8 Cl py 215 0.097972 8 Cl px
220 0.039843 8 Cl pz 219 -0.029887 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.262387D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.010008 8 Cl py 214 0.678104 8 Cl pz
216 0.273023 8 Cl py 212 0.206790 8 Cl px
217 0.183303 8 Cl pz 215 0.055899 8 Cl px
219 0.042640 8 Cl py 220 0.028628 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.258111D+00
MO Center= -6.9D-01, -5.2D-01, -1.6D+00, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.876498 6 Cl py 144 -0.795621 6 Cl pz
142 0.309395 6 Cl px 146 0.236935 6 Cl py
147 -0.215074 6 Cl pz 179 0.151931 7 Cl pz
145 0.083636 6 Cl px 178 -0.043613 7 Cl py
182 0.041070 7 Cl pz 149 0.037036 6 Cl py
Vector 18 Occ=2.000000D+00 E=-7.258110D+00
MO Center= -2.2D-01, 1.8D+00, -3.9D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.160684 7 Cl pz 178 -0.332852 7 Cl py
182 0.313756 7 Cl pz 177 -0.197507 7 Cl px
143 -0.114838 6 Cl py 144 0.104123 6 Cl pz
181 -0.089978 7 Cl py 180 -0.053391 7 Cl px
185 0.049042 7 Cl pz 142 -0.040386 6 Cl px
Vector 19 Occ=2.000000D+00 E=-7.257934D+00
MO Center= -7.0D-01, -5.4D-01, -1.6D+00, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.956696 6 Cl px 143 -0.673683 6 Cl py
144 -0.370142 6 Cl pz 145 0.258614 6 Cl px
146 -0.182109 6 Cl py 177 -0.121171 7 Cl px
147 -0.100057 6 Cl pz 148 0.040403 6 Cl px
180 -0.032755 7 Cl px 178 -0.031376 7 Cl py
Vector 20 Occ=2.000000D+00 E=-7.257932D+00
MO Center= -2.1D-01, 1.8D+00, -2.9D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.156057 7 Cl px 180 0.312505 7 Cl px
178 0.299610 7 Cl py 179 0.282642 7 Cl pz
142 0.100339 6 Cl px 181 0.080991 7 Cl py
182 0.076403 7 Cl pz 143 -0.070518 6 Cl py
183 0.048824 7 Cl px 144 -0.038896 6 Cl pz
Vector 21 Occ=2.000000D+00 E=-1.338823D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420551 2 N s 60 0.266825 3 O s
6 0.262707 1 O s 10 0.177069 1 O s
64 0.176078 3 O s 29 -0.146629 2 N s
37 0.116880 2 N s 41 0.115125 2 N s
87 0.098095 4 O s 91 0.097606 4 O s
Vector 22 Occ=2.000000D+00 E=-1.173830D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357644 1 O s 60 -0.355317 3 O s
64 -0.264583 3 O s 10 0.262459 1 O s
34 0.136243 2 N px 36 0.136243 2 N pz
2 -0.123472 1 O s 56 0.122864 3 O s
35 -0.119365 2 N py 30 0.098535 2 N px
Vector 23 Occ=2.000000D+00 E=-1.131551D+00
MO Center= 2.5D-01, -4.4D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.473684 4 O s 91 0.409391 4 O s
114 0.224227 5 C s 83 -0.165131 4 O s
82 -0.103186 4 O s 122 -0.101974 5 C s
60 -0.097868 3 O s 95 -0.094416 4 O s
6 -0.085271 1 O s 110 -0.079932 5 C s
Vector 24 Occ=2.000000D+00 E=-9.404420D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.532427 5 C s 123 -0.288235 5 C px
210 -0.282136 8 Cl s 157 -0.277038 6 Cl s
192 -0.277018 7 Cl s 211 -0.268946 8 Cl s
140 -0.255104 6 Cl s 175 -0.255095 7 Cl s
114 -0.248334 5 C s 141 -0.247736 6 Cl s
Vector 25 Occ=2.000000D+00 E=-8.653012D-01
MO Center= 9.2D-01, 3.5D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.474329 8 Cl s 211 0.425823 8 Cl s
209 -0.309409 8 Cl s 140 -0.266370 6 Cl s
175 -0.266267 7 Cl s 141 -0.242442 6 Cl s
176 -0.242349 7 Cl s 139 0.174508 6 Cl s
174 0.174440 7 Cl s 208 -0.166992 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.621915D-01
MO Center= -3.3D-01, 5.7D-01, -7.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.430889 6 Cl s 175 -0.430958 7 Cl s
141 0.390630 6 Cl s 176 -0.390692 7 Cl s
139 -0.281715 6 Cl s 174 0.281760 7 Cl s
138 -0.152173 6 Cl s 173 0.152198 7 Cl s
157 -0.106809 6 Cl s 192 0.106781 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.556032D-01
MO Center= -8.9D-02, -5.7D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.260381 2 N s 33 0.252134 2 N s
210 0.203842 8 Cl s 10 -0.197808 1 O s
6 -0.196610 1 O s 64 -0.192769 3 O s
211 0.193440 8 Cl s 122 -0.188769 5 C s
60 -0.166076 3 O s 90 0.166042 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.536422D-01
MO Center= -9.2D-01, -6.7D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312408 3 O s 60 0.281549 3 O s
33 -0.263769 2 N s 10 0.255513 1 O s
6 0.220311 1 O s 37 -0.191952 2 N s
114 -0.180285 5 C s 61 -0.131759 3 O px
34 0.122101 2 N px 118 -0.118948 5 C s
Vector 29 Occ=2.000000D+00 E=-6.246656D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277179 2 N py 36 0.186046 2 N pz
31 0.183332 2 N py 39 0.161062 2 N py
62 0.153386 3 O py 8 0.151059 1 O py
32 0.123055 2 N pz 66 0.111320 3 O py
40 0.108106 2 N pz 12 0.106860 1 O py
Vector 30 Occ=2.000000D+00 E=-6.084814D-01
MO Center= -2.1D-01, -1.3D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.495816 5 C s 114 -0.261507 5 C s
118 -0.238197 5 C s 141 0.206046 6 Cl s
176 0.206049 7 Cl s 140 0.191646 6 Cl s
175 0.191650 7 Cl s 87 0.168617 4 O s
91 0.164241 4 O s 157 -0.162116 6 Cl s
Vector 31 Occ=2.000000D+00 E=-5.944644D-01
MO Center= -1.0D+00, -8.4D-01, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.288720 1 O s 64 -0.277894 3 O s
6 0.215780 1 O s 60 -0.207919 3 O s
61 0.201037 3 O px 9 0.182490 1 O pz
34 -0.152276 2 N px 57 0.141727 3 O px
36 -0.137109 2 N pz 5 0.129198 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.302949D-01
MO Center= 8.3D-01, -1.0D-01, -1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.252022 8 Cl px 211 0.224654 8 Cl s
122 -0.192753 5 C s 115 -0.175696 5 C px
210 0.169467 8 Cl s 212 -0.168267 8 Cl px
117 0.153278 5 C pz 88 -0.143009 4 O px
91 -0.140970 4 O s 90 -0.130435 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.248748D-01
MO Center= -4.6D-02, 2.4D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207439 5 C py 187 -0.202881 7 Cl py
141 0.173848 6 Cl s 176 -0.173829 7 Cl s
151 -0.165484 6 Cl px 153 -0.160124 6 Cl pz
89 0.141389 4 O py 117 0.139303 5 C pz
140 0.138128 6 Cl s 175 -0.138115 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.861685D-01
MO Center= 6.2D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.297814 5 C s 91 -0.211235 4 O s
123 -0.189162 5 C px 115 0.180992 5 C px
87 -0.179274 4 O s 221 -0.156897 8 Cl px
157 -0.152473 6 Cl s 192 -0.152447 7 Cl s
152 -0.145387 6 Cl py 187 0.141428 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.080081D-01
MO Center= 3.8D-02, -3.7D-01, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.244258 4 O px 92 0.217157 4 O px
84 0.167793 4 O px 7 0.160767 1 O px
223 0.144122 8 Cl pz 11 0.142640 1 O px
61 0.138921 3 O px 186 -0.127258 7 Cl px
221 0.127382 8 Cl px 222 -0.122904 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.008757D-01
MO Center= -7.3D-01, -7.3D-01, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.246859 1 O py 12 0.211240 1 O py
62 -0.203858 3 O py 66 -0.178352 3 O py
4 0.168867 1 O py 9 0.165607 1 O pz
13 0.141713 1 O pz 58 -0.140025 3 O py
63 -0.136822 3 O pz 67 -0.119701 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.959974D-01
MO Center= -1.1D-01, -2.6D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.252256 4 O py 93 0.232501 4 O py
62 -0.174436 3 O py 85 0.173904 4 O py
90 0.169331 4 O pz 94 0.156064 4 O pz
66 -0.149647 3 O py 151 0.145209 6 Cl px
222 -0.132367 8 Cl py 58 -0.119074 3 O py
Vector 38 Occ=2.000000D+00 E=-3.848164D-01
MO Center= -8.0D-01, -7.6D-01, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.317245 1 O px 11 0.273223 1 O px
3 0.218506 1 O px 63 0.213137 3 O pz
67 0.185332 3 O pz 59 0.147818 3 O pz
186 0.134513 7 Cl px 62 -0.127974 3 O py
151 0.116211 6 Cl px 66 -0.104890 3 O py
Vector 39 Occ=2.000000D+00 E=-3.721290D-01
MO Center= -1.9D-01, 3.4D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.301277 7 Cl pz 152 -0.256295 6 Cl py
153 0.212716 6 Cl pz 179 -0.187474 7 Cl pz
191 0.184874 7 Cl pz 143 0.159516 6 Cl py
155 -0.159299 6 Cl py 122 0.148746 5 C s
185 0.141337 7 Cl pz 144 -0.132921 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.682216D-01
MO Center= 6.5D-01, 2.3D-01, -5.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288615 8 Cl py 187 0.244764 7 Cl py
153 0.243209 6 Cl pz 223 0.193847 8 Cl pz
225 0.182054 8 Cl py 213 -0.179520 8 Cl py
178 -0.156710 7 Cl py 144 -0.154834 6 Cl pz
156 0.138292 6 Cl pz 190 0.137042 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.579286D-01
MO Center= 1.8D-01, 8.9D-02, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.287973 8 Cl pz 186 -0.216565 7 Cl px
151 -0.197696 6 Cl px 214 -0.178559 8 Cl pz
222 -0.179191 8 Cl py 226 0.174662 8 Cl pz
63 0.164466 3 O pz 88 -0.150154 4 O px
67 0.147711 3 O pz 92 -0.141415 4 O px
Vector 42 Occ=2.000000D+00 E=-3.401736D-01
MO Center= 6.6D-01, 3.6D-01, -7.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.261380 8 Cl pz 151 0.236343 6 Cl px
186 0.233181 7 Cl px 221 0.219782 8 Cl px
222 -0.220397 8 Cl py 226 0.175646 8 Cl pz
188 -0.172406 7 Cl pz 153 -0.162320 6 Cl pz
214 -0.160670 8 Cl pz 154 0.153358 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.379716D-01
MO Center= -1.8D-01, 4.6D-01, -6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.381191 7 Cl pz 152 0.336548 6 Cl py
191 0.250093 7 Cl pz 179 -0.233393 7 Cl pz
155 0.220128 6 Cl py 143 -0.205605 6 Cl py
153 -0.178872 6 Cl pz 185 0.177127 7 Cl pz
149 0.155896 6 Cl py 222 0.141096 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.270098D-01
MO Center= 3.3D-01, 5.0D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.336343 7 Cl px 222 -0.284520 8 Cl py
151 -0.278600 6 Cl px 189 0.229911 7 Cl px
177 -0.204907 7 Cl px 225 -0.193409 8 Cl py
154 -0.190243 6 Cl px 223 -0.191026 8 Cl pz
152 0.188533 6 Cl py 213 0.172882 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.165486D-01
MO Center= -9.6D-01, -9.0D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.366968 2 N py 35 0.317582 2 N py
157 -0.255279 6 Cl s 192 0.254450 7 Cl s
40 0.246478 2 N pz 66 -0.244849 3 O py
12 -0.242551 1 O py 36 0.213349 2 N pz
62 -0.211238 3 O py 124 -0.211220 5 C py
Vector 46 Occ=0.000000D+00 E=-8.535929D-02
MO Center= 1.4D-01, -4.6D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.093703 2 N s 227 -1.095024 8 Cl s
123 0.965575 5 C px 37 0.593310 2 N s
157 0.551797 6 Cl s 192 0.552585 7 Cl s
68 -0.391207 3 O s 228 0.311993 8 Cl px
122 -0.303254 5 C s 91 -0.294411 4 O s
Vector 47 Occ=0.000000D+00 E=-7.170925D-02
MO Center= 1.6D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.388601 5 C s 157 -1.675630 6 Cl s
192 -1.675724 7 Cl s 227 -1.125708 8 Cl s
118 0.871493 5 C s 125 -0.572686 5 C pz
194 0.505287 7 Cl py 124 0.448671 5 C py
114 0.443459 5 C s 228 0.414423 8 Cl px
Vector 48 Occ=0.000000D+00 E=-1.588052D-02
MO Center= -1.8D-01, 4.9D-01, -6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.251106 6 Cl s 192 -1.249203 7 Cl s
124 0.808833 5 C py 194 0.579802 7 Cl py
125 0.542787 5 C pz 120 0.470866 5 C py
160 0.461230 6 Cl pz 158 0.419312 6 Cl px
121 0.315949 5 C pz 190 0.317500 7 Cl py
Vector 49 Occ=0.000000D+00 E=-1.245514D-02
MO Center= 3.9D-01, 6.6D-02, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.620662 5 C s 123 -1.540014 5 C px
227 1.512204 8 Cl s 157 -1.496582 6 Cl s
192 -1.498461 7 Cl s 194 0.719821 7 Cl py
95 -0.664311 4 O s 160 -0.648617 6 Cl pz
14 -0.563836 1 O s 228 -0.547075 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.100411D-02
MO Center= 7.3D-01, 2.1D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.470153 8 Cl s 123 -3.563801 5 C px
122 -3.524648 5 C s 41 -2.626679 2 N s
228 -1.511567 8 Cl px 157 -1.070216 6 Cl s
192 -1.070205 7 Cl s 68 0.993827 3 O s
14 0.972541 1 O s 125 0.906431 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.730489D-02
MO Center= 3.6D-01, -1.6D-02, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.914118 2 N s 14 -2.249538 1 O s
122 1.384968 5 C s 157 -1.075934 6 Cl s
192 -1.071665 7 Cl s 44 1.002530 2 N pz
68 -0.866532 3 O s 125 -0.868918 5 C pz
228 -0.793375 8 Cl px 124 0.706760 5 C py
Vector 52 Occ=0.000000D+00 E= 3.827651D-02
MO Center= -3.9D-02, 3.1D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.913488 6 Cl s 192 -1.913766 7 Cl s
124 1.420245 5 C py 194 1.236046 7 Cl py
125 0.951974 5 C pz 160 0.895284 6 Cl pz
159 0.730759 6 Cl py 158 0.665584 6 Cl px
195 0.426592 7 Cl pz 190 -0.347793 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.369101D-02
MO Center= -4.2D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.778733 5 C s 123 -2.751434 5 C px
157 -2.627819 6 Cl s 192 -2.627757 7 Cl s
14 2.406573 1 O s 227 2.243827 8 Cl s
41 -1.641115 2 N s 44 -1.500623 2 N pz
68 -1.365657 3 O s 194 1.330120 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.019843D-02
MO Center= -8.4D-02, -1.7D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.871587 5 C s 125 -3.077999 5 C pz
124 2.084784 5 C py 157 -1.969019 6 Cl s
192 -1.970492 7 Cl s 227 -1.739970 8 Cl s
14 1.716914 1 O s 44 -1.439956 2 N pz
195 1.314273 7 Cl pz 159 -1.294026 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.408569D-02
MO Center= 3.8D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.017277 5 C py 157 2.615210 6 Cl s
192 -2.608773 7 Cl s 125 2.028401 5 C pz
229 -0.943214 8 Cl py 158 0.771767 6 Cl px
193 -0.762638 7 Cl px 230 -0.632504 8 Cl pz
123 0.620371 5 C px 195 0.507565 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.527813D-02
MO Center= 5.2D-01, 4.6D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.729929 5 C s 157 -3.280073 6 Cl s
192 -3.285731 7 Cl s 123 -2.772570 5 C px
68 -2.201914 3 O s 42 -1.830535 2 N px
41 1.444504 2 N s 95 1.067265 4 O s
124 0.888012 5 C py 230 -0.797610 8 Cl pz
Vector 57 Occ=0.000000D+00 E= 8.401246D-02
MO Center= -1.3D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.373418 5 C px 68 -2.822923 3 O s
227 -2.477044 8 Cl s 42 -2.361553 2 N px
95 1.567421 4 O s 14 1.286925 1 O s
41 1.278868 2 N s 228 1.164726 8 Cl px
125 -1.083838 5 C pz 43 0.999136 2 N py
Vector 58 Occ=0.000000D+00 E= 9.107203D-02
MO Center= 4.6D-01, 3.8D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.974743 6 Cl s 192 -1.972983 7 Cl s
124 1.353294 5 C py 125 0.909417 5 C pz
229 0.577044 8 Cl py 154 0.548094 6 Cl px
190 0.506450 7 Cl py 120 0.463869 5 C py
158 -0.438161 6 Cl px 225 -0.438663 8 Cl py
Vector 59 Occ=0.000000D+00 E= 9.639912D-02
MO Center= 1.4D-01, 6.9D-01, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.881101 8 Cl s 122 7.831162 5 C s
41 7.303011 2 N s 125 -4.558366 5 C pz
123 4.378880 5 C px 124 2.163839 5 C py
95 -1.856406 4 O s 157 -1.840386 6 Cl s
192 -1.840655 7 Cl s 14 -1.803099 1 O s
Vector 60 Occ=0.000000D+00 E= 1.092618D-01
MO Center= 3.1D-01, 1.4D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.118047 5 C s 157 -10.889084 6 Cl s
192 -10.888536 7 Cl s 123 -7.988740 5 C px
41 -3.723509 2 N s 194 3.597171 7 Cl py
160 -3.088315 6 Cl pz 124 2.416101 5 C py
44 2.040584 2 N pz 159 -1.734214 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.186160D-01
MO Center= 3.4D-01, 2.0D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.925827 5 C s 227 -11.345926 8 Cl s
157 -9.889319 6 Cl s 192 -9.887306 7 Cl s
125 -5.289608 5 C pz 228 3.686520 8 Cl px
124 3.300181 5 C py 95 -3.194379 4 O s
42 2.580662 2 N px 158 -2.583392 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.188554D-01
MO Center= 6.8D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.847279 8 Cl py 124 -1.483153 5 C py
193 -1.483243 7 Cl px 230 1.240261 8 Cl pz
157 -1.229485 6 Cl s 192 1.231372 7 Cl s
158 1.198532 6 Cl px 125 -0.994660 5 C pz
160 -0.927357 6 Cl pz 194 -0.730847 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.204715D-01
MO Center= -2.1D-01, 5.2D-01, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.918348 5 C py 157 6.149693 6 Cl s
192 -6.144044 7 Cl s 125 4.644553 5 C pz
195 -1.870953 7 Cl pz 159 -1.646679 6 Cl py
160 1.562240 6 Cl pz 123 1.419503 5 C px
193 -1.335664 7 Cl px 229 -1.260746 8 Cl py
Vector 64 Occ=0.000000D+00 E= 1.273379D-01
MO Center= -3.6D-01, -6.4D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.623430 5 C s 157 -9.934161 6 Cl s
192 -9.943452 7 Cl s 227 -7.417430 8 Cl s
68 -5.815271 3 O s 95 -3.983652 4 O s
14 3.869771 1 O s 44 -3.493818 2 N pz
41 2.884550 2 N s 43 2.809513 2 N py
Vector 65 Occ=0.000000D+00 E= 1.362699D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.021697 6 Cl s 192 -6.011444 7 Cl s
124 4.803573 5 C py 125 3.228570 5 C pz
43 -1.728018 2 N py 158 1.673869 6 Cl px
194 1.659383 7 Cl py 193 -1.196396 7 Cl px
44 -1.156954 2 N pz 160 1.086545 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.454733D-01
MO Center= 3.5D-01, 1.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.278113 5 C s 157 -8.924399 6 Cl s
192 -8.928905 7 Cl s 227 -6.749436 8 Cl s
41 -4.213607 2 N s 42 -3.570509 2 N px
194 2.639694 7 Cl py 123 2.445187 5 C px
158 -2.268813 6 Cl px 68 -1.931132 3 O s
Vector 67 Occ=0.000000D+00 E= 1.611850D-01
MO Center= -1.1D+00, -3.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.265998 5 C px 227 -11.491303 8 Cl s
157 8.547402 6 Cl s 192 8.540927 7 Cl s
122 -7.816542 5 C s 125 -3.407025 5 C pz
95 3.001906 4 O s 160 2.934515 6 Cl pz
194 -2.844943 7 Cl py 41 2.762690 2 N s
Vector 68 Occ=0.000000D+00 E= 1.712374D-01
MO Center= -2.9D-01, 3.8D-02, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.438049 6 Cl s 192 -5.444166 7 Cl s
194 2.263074 7 Cl py 160 1.816008 6 Cl pz
124 1.359062 5 C py 158 1.154928 6 Cl px
159 0.916595 6 Cl py 125 0.906283 5 C pz
141 -0.757593 6 Cl s 176 0.758074 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.768954D-01
MO Center= 4.4D-01, -8.3D-04, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.341331 2 N s 122 -8.924095 5 C s
125 -6.092316 5 C pz 123 3.453712 5 C px
124 3.381289 5 C py 44 -1.829975 2 N pz
230 1.770267 8 Cl pz 14 -1.733173 1 O s
42 1.355822 2 N px 160 1.323214 6 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.941669D-01
MO Center= -3.4D-01, 1.2D-01, -7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.613140 5 C s 227 -15.865621 8 Cl s
157 -10.426235 6 Cl s 192 -10.426563 7 Cl s
125 -6.689811 5 C pz 228 4.253105 8 Cl px
124 4.203129 5 C py 41 -3.305745 2 N s
159 -2.059278 6 Cl py 195 1.815997 7 Cl pz
Vector 71 Occ=0.000000D+00 E= 2.234231D-01
MO Center= -3.6D-02, -2.7D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.847058 5 C s 123 -22.815818 5 C px
157 -18.492390 6 Cl s 192 -18.497458 7 Cl s
227 16.127654 8 Cl s 41 -10.845393 2 N s
194 4.689849 7 Cl py 160 -4.038595 6 Cl pz
68 3.923483 3 O s 95 -3.280011 4 O s
Vector 72 Occ=0.000000D+00 E= 2.412184D-01
MO Center= -9.5D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.316530 6 Cl s 192 -7.298330 7 Cl s
124 4.132855 5 C py 125 2.774252 5 C pz
194 2.154453 7 Cl py 160 2.010975 6 Cl pz
16 -1.373863 1 O py 70 1.096850 3 O py
17 -0.921842 1 O pz 43 0.853133 2 N py
Vector 73 Occ=0.000000D+00 E= 2.476802D-01
MO Center= -3.1D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.795046 5 C s 157 -18.545570 6 Cl s
192 -18.554761 7 Cl s 123 -14.096893 5 C px
41 -7.461166 2 N s 194 4.730830 7 Cl py
227 4.441452 8 Cl s 160 -3.896730 6 Cl pz
42 3.138431 2 N px 124 2.679305 5 C py
Vector 74 Occ=0.000000D+00 E= 2.530000D-01
MO Center= -5.5D-01, -5.7D-01, 9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.063237 6 Cl s 124 5.885571 5 C py
192 -5.707858 7 Cl s 125 3.822441 5 C pz
43 -2.928680 2 N py 122 -1.862311 5 C s
44 -1.815466 2 N pz 70 1.814910 3 O py
16 1.468085 1 O py 227 1.347211 8 Cl s
Vector 75 Occ=0.000000D+00 E= 2.531004D-01
MO Center= -3.6D-01, -7.0D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.585878 5 C s 227 -12.982157 8 Cl s
41 -9.218042 2 N s 123 6.691783 5 C px
42 -5.350104 2 N px 14 4.534112 1 O s
228 2.705347 8 Cl px 192 -2.152713 7 Cl s
230 -2.084929 8 Cl pz 69 1.994585 3 O px
Vector 76 Occ=0.000000D+00 E= 2.623524D-01
MO Center= -3.7D-01, -8.4D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.691409 8 Cl s 123 -10.268796 5 C px
122 -7.600406 5 C s 125 5.247329 5 C pz
44 -4.338477 2 N pz 228 -2.990353 8 Cl px
43 2.952023 2 N py 14 2.746431 1 O s
68 -2.149751 3 O s 41 -1.974808 2 N s
Vector 77 Occ=0.000000D+00 E= 2.725503D-01
MO Center= -4.3D-01, -4.8D-01, 8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.642514 8 Cl s 123 -11.143897 5 C px
41 -7.456431 2 N s 122 -6.609667 5 C s
95 3.269778 4 O s 228 -2.840392 8 Cl px
14 2.766115 1 O s 125 2.423071 5 C pz
157 -2.160566 6 Cl s 192 -2.166934 7 Cl s
Vector 78 Occ=0.000000D+00 E= 2.960275D-01
MO Center= 8.6D-02, -6.5D-01, 9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.218768 5 C py 157 6.568533 6 Cl s
192 -6.558079 7 Cl s 125 4.845705 5 C pz
97 -2.912312 4 O py 43 2.861414 2 N py
98 -1.954621 4 O pz 44 1.920491 2 N pz
70 -1.522960 3 O py 123 1.484040 5 C px
Vector 79 Occ=0.000000D+00 E= 3.013695D-01
MO Center= 2.9D-01, -2.9D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.740762 5 C s 41 -20.651617 2 N s
157 -17.498975 6 Cl s 192 -17.496630 7 Cl s
123 -9.823216 5 C px 68 5.538809 3 O s
44 4.927453 2 N pz 96 -4.393242 4 O px
194 4.346668 7 Cl py 160 -3.431280 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.127347D-01
MO Center= -3.1D-01, -8.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.345385 5 C s 157 -11.246171 6 Cl s
192 -11.258234 7 Cl s 68 -5.292439 3 O s
123 -5.269295 5 C px 41 4.956555 2 N s
14 -4.472693 1 O s 95 -3.738349 4 O s
42 -3.618846 2 N px 194 2.903635 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.320929D-01
MO Center= 3.1D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.002425 5 C py 125 2.016517 5 C pz
194 -1.132204 7 Cl py 43 -0.996788 2 N py
190 0.959869 7 Cl py 229 -0.956339 8 Cl py
160 -0.871365 6 Cl pz 159 -0.847716 6 Cl py
97 -0.803856 4 O py 156 0.735408 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.340705D-01
MO Center= -1.5D-02, 6.7D-02, -9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.860664 4 O s 44 3.804285 2 N pz
42 -3.666343 2 N px 227 -2.932068 8 Cl s
14 -2.523923 1 O s 228 1.923618 8 Cl px
43 -1.802778 2 N py 122 1.749597 5 C s
15 1.635089 1 O px 71 -1.627307 3 O pz
Vector 83 Occ=0.000000D+00 E= 3.410033D-01
MO Center= -3.9D-01, -2.4D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.349342 5 C s 123 -13.016298 5 C px
227 11.026265 8 Cl s 68 -10.413578 3 O s
157 -8.990844 6 Cl s 192 -8.989787 7 Cl s
125 5.880936 5 C pz 42 -5.476077 2 N px
98 4.486835 4 O pz 95 -3.666723 4 O s
Vector 84 Occ=0.000000D+00 E= 3.652328D-01
MO Center= -2.8D-01, -3.8D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.895182 5 C s 157 -13.578303 6 Cl s
192 -13.576909 7 Cl s 123 -9.769726 5 C px
95 -9.246896 4 O s 14 6.919261 1 O s
41 -6.139160 2 N s 44 -3.663222 2 N pz
194 3.588226 7 Cl py 160 -3.326770 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.780667D-01
MO Center= -3.7D-01, 4.0D-01, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.087458 6 Cl s 192 -1.088393 7 Cl s
155 0.937922 6 Cl py 195 -0.860413 7 Cl pz
190 0.853760 7 Cl py 191 0.774046 7 Cl pz
159 -0.734011 6 Cl py 154 0.544131 6 Cl px
124 0.538008 5 C py 43 0.485705 2 N py
Vector 86 Occ=0.000000D+00 E= 3.970731D-01
MO Center= -1.7D-01, -4.2D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.664407 8 Cl s 123 9.752850 5 C px
95 8.863031 4 O s 42 -7.677692 2 N px
68 -7.647504 3 O s 14 6.222262 1 O s
118 -2.846901 5 C s 157 2.843701 6 Cl s
192 2.843886 7 Cl s 228 2.465506 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.024782D-01
MO Center= -3.2D-01, 4.1D-01, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.192102 5 C s 41 -6.439635 2 N s
123 -4.121612 5 C px 157 -4.057031 6 Cl s
192 -4.057671 7 Cl s 125 3.372558 5 C pz
227 3.197243 8 Cl s 95 2.615283 4 O s
42 -2.313236 2 N px 96 -2.071289 4 O px
Vector 88 Occ=0.000000D+00 E= 4.092614D-01
MO Center= 3.9D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.929618 5 C py 190 1.350332 7 Cl py
121 1.295826 5 C pz 154 1.141614 6 Cl px
43 1.114822 2 N py 156 0.951887 6 Cl pz
141 0.917027 6 Cl s 176 -0.916827 7 Cl s
124 -0.759113 5 C py 44 0.751094 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.203687D-01
MO Center= 1.3D+00, 3.9D-02, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.530921 8 Cl s 123 -8.256511 5 C px
14 -3.973353 1 O s 41 -3.358196 2 N s
157 -3.020383 6 Cl s 192 -3.019721 7 Cl s
98 2.123300 4 O pz 125 2.056998 5 C pz
44 1.809563 2 N pz 230 1.789299 8 Cl pz
Vector 90 Occ=0.000000D+00 E= 4.236192D-01
MO Center= 2.5D-01, 4.1D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.986220 2 N py 189 0.949821 7 Cl px
225 0.932062 8 Cl py 124 -0.902234 5 C py
154 -0.761126 6 Cl px 44 0.651800 2 N pz
156 0.651315 6 Cl pz 193 -0.641498 7 Cl px
226 0.628911 8 Cl pz 125 -0.607980 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.268578D-01
MO Center= -2.7D-02, 4.6D-01, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.789346 1 O s 44 -3.469267 2 N pz
227 3.452332 8 Cl s 122 -3.208547 5 C s
68 -3.145703 3 O s 95 -2.956829 4 O s
43 2.446875 2 N py 121 1.722823 5 C pz
123 -1.637241 5 C px 191 -1.538766 7 Cl pz
Vector 92 Occ=0.000000D+00 E= 4.270351D-01
MO Center= 7.3D-01, 4.7D-01, -9.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.236275 8 Cl py 229 -1.242000 8 Cl py
193 1.130889 7 Cl px 189 -0.985965 7 Cl px
158 -0.899063 6 Cl px 154 0.851106 6 Cl px
226 0.833710 8 Cl pz 230 -0.835294 8 Cl pz
160 0.656237 6 Cl pz 159 0.589383 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323484D-01
MO Center= 4.0D-01, 3.6D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.407352 8 Cl s 123 -8.640180 5 C px
14 -7.930237 1 O s 42 6.949258 2 N px
68 6.230774 3 O s 122 -5.808929 5 C s
95 -3.484855 4 O s 43 -2.434581 2 N py
224 -2.199184 8 Cl px 119 -2.127280 5 C px
Vector 94 Occ=0.000000D+00 E= 4.368658D-01
MO Center= -1.3D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.572026 5 C py 156 -1.351925 6 Cl pz
190 -1.141113 7 Cl py 195 -1.079885 7 Cl pz
191 1.068719 7 Cl pz 125 1.049846 5 C pz
159 -0.965388 6 Cl py 120 -0.917620 5 C py
160 0.728497 6 Cl pz 155 0.718925 6 Cl py
Vector 95 Occ=0.000000D+00 E= 4.448776D-01
MO Center= 7.8D-01, 1.1D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.215296 5 C s 157 -11.687121 6 Cl s
192 -11.686561 7 Cl s 95 -8.376750 4 O s
14 7.409629 1 O s 123 -5.681546 5 C px
227 -5.420690 8 Cl s 68 -4.443412 3 O s
44 -4.148552 2 N pz 43 3.187887 2 N py
Vector 96 Occ=0.000000D+00 E= 4.585547D-01
MO Center= 3.9D-01, 3.8D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.949768 2 N py 70 -0.792850 3 O py
44 0.645991 2 N pz 71 -0.532993 3 O pz
97 -0.513798 4 O py 238 0.417504 8 Cl d 0
225 0.376771 8 Cl py 204 0.356609 7 Cl d 1
98 -0.349016 4 O pz 169 -0.329230 6 Cl d 1
Vector 97 Occ=0.000000D+00 E= 4.701677D-01
MO Center= -3.6D-01, -4.3D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.429288 5 C s 157 -11.382004 6 Cl s
192 -11.375344 7 Cl s 123 -9.894867 5 C px
14 9.695050 1 O s 68 -8.949968 3 O s
41 -6.773906 2 N s 227 5.817307 8 Cl s
125 5.343714 5 C pz 95 -5.189969 4 O s
Vector 98 Occ=0.000000D+00 E= 4.730140D-01
MO Center= 1.7D-01, 3.7D-01, -6.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.069169 5 C s 157 -11.743724 6 Cl s
192 -11.742749 7 Cl s 123 -7.589686 5 C px
227 3.950160 8 Cl s 98 3.320944 4 O pz
124 2.677446 5 C py 68 -2.457788 3 O s
194 2.449742 7 Cl py 95 -2.422107 4 O s
Vector 99 Occ=0.000000D+00 E= 4.813846D-01
MO Center= 4.1D-01, 2.5D-01, -5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.276548 5 C s 68 -6.967912 3 O s
14 4.836011 1 O s 157 -4.647959 6 Cl s
192 -4.645900 7 Cl s 44 -3.337898 2 N pz
42 -3.047997 2 N px 95 -2.957267 4 O s
43 2.864671 2 N py 227 -2.306210 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.817997D-01
MO Center= -1.3D-01, 5.4D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.635884 6 Cl pz 225 0.582825 8 Cl py
191 -0.545176 7 Cl pz 195 0.459204 7 Cl pz
203 0.432560 7 Cl d 0 190 0.391573 7 Cl py
226 0.390959 8 Cl pz 43 -0.362161 2 N py
189 0.357274 7 Cl px 159 0.352478 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.368887D-01
MO Center= -4.7D-01, 1.5D-01, -7.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.307838 5 C px 68 5.175559 3 O s
227 -4.681772 8 Cl s 95 4.459531 4 O s
14 -4.266910 1 O s 122 -3.402117 5 C s
157 2.605107 6 Cl s 192 2.596396 7 Cl s
44 2.496631 2 N pz 69 1.986847 3 O px
Vector 102 Occ=0.000000D+00 E= 5.401934D-01
MO Center= -1.4D-01, 3.0D-01, -4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.843347 5 C s 123 -13.636551 5 C px
157 -12.873381 6 Cl s 192 -12.898308 7 Cl s
41 -9.729142 2 N s 227 7.874953 8 Cl s
95 -6.515419 4 O s 194 3.101809 7 Cl py
160 -2.809490 6 Cl pz 98 2.783053 4 O pz
Vector 103 Occ=0.000000D+00 E= 5.427050D-01
MO Center= 1.1D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.931608 6 Cl s 192 -5.882461 7 Cl s
124 4.170559 5 C py 125 2.799138 5 C pz
120 1.660179 5 C py 160 1.341828 6 Cl pz
155 1.330468 6 Cl py 194 1.313477 7 Cl py
191 1.248954 7 Cl pz 121 1.109820 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.955467D-01
MO Center= 5.9D-01, -1.1D-01, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.547709 5 C s 41 -11.872058 2 N s
157 -6.524213 6 Cl s 192 -6.522467 7 Cl s
98 3.947111 4 O pz 68 3.647337 3 O s
96 -3.528999 4 O px 123 -3.434175 5 C px
42 -2.020340 2 N px 44 1.919888 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.382384D-01
MO Center= 3.6D-01, 5.0D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.148909 7 Cl px 225 -1.058167 8 Cl py
154 -0.939147 6 Cl px 193 -0.795984 7 Cl px
229 0.747553 8 Cl py 155 0.726783 6 Cl py
226 -0.710288 8 Cl pz 158 0.634908 6 Cl px
159 -0.528372 6 Cl py 230 0.501819 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.469101D-01
MO Center= -8.7D-02, 4.2D-01, -6.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.816503 6 Cl s 192 -3.818381 7 Cl s
124 1.083167 5 C py 190 1.084191 7 Cl py
120 1.054988 5 C py 194 0.974335 7 Cl py
160 0.839337 6 Cl pz 154 0.814958 6 Cl px
156 0.793341 6 Cl pz 125 0.727439 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.662683D-01
MO Center= 4.6D-01, 4.4D-01, -8.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.389720 5 C s 157 -11.799526 6 Cl s
192 -11.796168 7 Cl s 123 -9.143386 5 C px
227 6.819735 8 Cl s 41 -6.518638 2 N s
194 2.760965 7 Cl py 98 2.697087 4 O pz
95 -2.342033 4 O s 160 -2.223519 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.976946D-01
MO Center= 3.5D-02, 3.5D-01, -5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.920183 5 C s 123 -9.130353 5 C px
227 8.489861 8 Cl s 41 -6.409639 2 N s
157 -6.356125 6 Cl s 192 -6.356231 7 Cl s
125 3.049883 5 C pz 98 1.754576 4 O pz
194 1.653475 7 Cl py 228 -1.591833 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.271043D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.356309 6 Cl s 192 -3.353481 7 Cl s
124 2.778585 5 C py 125 1.864713 5 C pz
39 1.637590 2 N py 40 1.101876 2 N pz
43 -1.041160 2 N py 158 0.736031 6 Cl px
44 -0.697775 2 N pz 35 -0.622197 2 N py
Vector 110 Occ=0.000000D+00 E= 7.362667D-01
MO Center= 4.5D-01, -9.0D-02, -2.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.085068 8 Cl s 123 -8.456604 5 C px
157 -4.498198 6 Cl s 192 -4.493992 7 Cl s
118 -2.924805 5 C s 14 -2.469375 1 O s
40 2.011955 2 N pz 228 -1.755946 8 Cl px
68 1.698226 3 O s 95 1.662172 4 O s
Vector 111 Occ=0.000000D+00 E= 8.150621D-01
MO Center= 2.2D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.588115 5 C py 121 1.737547 5 C pz
141 1.169542 6 Cl s 176 -1.169618 7 Cl s
124 -0.769028 5 C py 225 -0.697284 8 Cl py
191 -0.680082 7 Cl pz 155 -0.629477 6 Cl py
116 -0.610428 5 C py 192 0.573347 7 Cl s
Vector 112 Occ=0.000000D+00 E= 8.374544D-01
MO Center= -7.2D-01, -3.8D-01, 7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.155500 2 N s 68 -5.185223 3 O s
123 3.999178 5 C px 227 -3.995844 8 Cl s
38 -2.946867 2 N px 125 -2.351680 5 C pz
14 -2.199508 1 O s 121 1.988495 5 C pz
118 1.860222 5 C s 122 -1.553292 5 C s
Vector 113 Occ=0.000000D+00 E= 8.638578D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.050716 6 Cl s 192 -4.043831 7 Cl s
124 2.341873 5 C py 125 1.576547 5 C pz
194 0.931128 7 Cl py 120 0.826402 5 C py
160 0.766201 6 Cl pz 97 -0.655196 4 O py
190 0.632844 7 Cl py 158 0.627154 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.798699D-01
MO Center= -5.2D-01, -4.5D-01, 8.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.546194 5 C s 41 -10.211635 2 N s
157 -7.402017 6 Cl s 192 -7.406533 7 Cl s
123 -6.211608 5 C px 37 3.939966 2 N s
44 3.141815 2 N pz 118 -2.946978 5 C s
95 2.661559 4 O s 42 -2.323077 2 N px
Vector 115 Occ=0.000000D+00 E= 9.022221D-01
MO Center= -2.7D-01, -1.3D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.017130 5 C s 95 -8.105867 4 O s
157 -7.575886 6 Cl s 192 -7.578450 7 Cl s
123 -5.112668 5 C px 121 4.386305 5 C pz
68 3.513266 3 O s 118 3.357733 5 C s
120 -2.977660 5 C py 91 -2.581346 4 O s
Vector 116 Occ=0.000000D+00 E= 9.109878D-01
MO Center= 2.4D-01, -3.7D-01, 4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.063298 5 C s 122 -4.473931 5 C s
37 -4.235458 2 N s 123 3.761978 5 C px
10 3.555208 1 O s 14 3.394589 1 O s
119 3.328550 5 C px 40 -3.068974 2 N pz
95 -2.908910 4 O s 68 -2.752297 3 O s
Vector 117 Occ=0.000000D+00 E= 9.572459D-01
MO Center= -5.5D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.192909 5 C s 95 -5.412906 4 O s
157 -2.511486 6 Cl s 192 -2.509738 7 Cl s
38 2.364538 2 N px 227 -2.064193 8 Cl s
14 1.904275 1 O s 64 1.863272 3 O s
37 -1.698342 2 N s 118 1.615348 5 C s
Vector 118 Occ=0.000000D+00 E= 9.768923D-01
MO Center= 1.7D-01, -4.6D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.672508 5 C s 157 -5.660131 6 Cl s
192 -5.663140 7 Cl s 41 -3.199368 2 N s
123 -3.089385 5 C px 227 -1.916340 8 Cl s
95 -1.453236 4 O s 119 1.348515 5 C px
194 1.342188 7 Cl py 14 1.273637 1 O s
Vector 119 Occ=0.000000D+00 E= 1.001979D+00
MO Center= -1.1D+00, -7.6D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.483541 5 C py 157 1.355475 6 Cl s
192 -1.354352 7 Cl s 66 -1.122006 3 O py
12 1.014851 1 O py 125 0.996741 5 C pz
70 0.822397 3 O py 67 -0.753046 3 O pz
16 -0.696247 1 O py 13 0.680006 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.016654D+00
MO Center= 1.8D-02, -4.6D-01, 6.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.048440 5 C py 125 1.373950 5 C pz
97 -1.304179 4 O py 192 -1.224544 7 Cl s
157 1.213552 6 Cl s 98 -0.880307 4 O pz
120 0.689728 5 C py 131 0.644407 5 C d -2
93 0.543647 4 O py 121 0.465933 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.027731D+00
MO Center= 1.4D-01, -1.8D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.053268 2 N s 122 -3.820248 5 C s
95 2.995261 4 O s 14 -2.868144 1 O s
157 2.498802 6 Cl s 192 2.493569 7 Cl s
10 -1.907825 1 O s 98 1.799153 4 O pz
41 -1.658586 2 N s 96 -1.650744 4 O px
Vector 122 Occ=0.000000D+00 E= 1.056092D+00
MO Center= -2.1D-01, -6.7D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.151367 1 O py 43 1.142402 2 N py
157 1.115482 6 Cl s 192 -1.119962 7 Cl s
16 -1.023765 1 O py 13 0.776158 1 O pz
44 0.767120 2 N pz 17 -0.685551 1 O pz
141 -0.657249 6 Cl s 176 0.656472 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.060017D+00
MO Center= -4.8D-01, -4.2D-01, 7.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.922343 5 C s 68 -6.285389 3 O s
37 6.151758 2 N s 157 -4.798877 6 Cl s
192 -4.795110 7 Cl s 118 4.674641 5 C s
95 -4.144453 4 O s 64 -3.600110 3 O s
42 -3.159311 2 N px 123 -3.080813 5 C px
Vector 124 Occ=0.000000D+00 E= 1.083824D+00
MO Center= -5.7D-01, -9.0D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.476280 2 N s 37 6.130557 2 N s
95 -5.568512 4 O s 68 -4.983522 3 O s
118 4.927192 5 C s 44 -1.979831 2 N pz
38 -1.921376 2 N px 14 -1.888521 1 O s
11 1.849293 1 O px 65 -1.719583 3 O px
Vector 125 Occ=0.000000D+00 E= 1.088401D+00
MO Center= -6.5D-01, -5.0D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.313498 2 N py 66 0.996877 3 O py
70 -0.892064 3 O py 16 -0.838742 1 O py
12 0.820211 1 O py 124 -0.809776 5 C py
44 0.780280 2 N pz 176 0.670230 7 Cl s
133 0.643238 5 C d 0 67 0.637924 3 O pz
Vector 126 Occ=0.000000D+00 E= 1.090801D+00
MO Center= -7.4D-01, -6.3D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.843264 5 C s 14 9.658987 1 O s
68 -8.319358 3 O s 157 -5.932930 6 Cl s
192 -5.945068 7 Cl s 38 -5.058305 2 N px
40 -5.000573 2 N pz 10 4.827429 1 O s
123 -4.770996 5 C px 39 4.405433 2 N py
Vector 127 Occ=0.000000D+00 E= 1.106730D+00
MO Center= -6.7D-01, 1.4D-01, -7.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.654318 6 Cl s 192 -2.639111 7 Cl s
141 -1.715842 6 Cl s 176 1.712129 7 Cl s
140 1.452010 6 Cl s 175 -1.450914 7 Cl s
194 1.197891 7 Cl py 160 1.002080 6 Cl pz
124 0.879141 5 C py 190 -0.714736 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133115D+00
MO Center= -3.1D-01, -3.2D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.707767 5 C s 95 -4.952395 4 O s
157 -4.674464 6 Cl s 192 -4.676506 7 Cl s
118 4.641597 5 C s 37 4.093287 2 N s
121 2.883603 5 C pz 91 -2.786797 4 O s
14 -2.705724 1 O s 41 2.259001 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159415D+00
MO Center= -6.9D-01, -3.8D-01, 7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.289223 8 Cl s 123 -5.433306 5 C px
42 5.368548 2 N px 95 -5.055444 4 O s
14 -4.484288 1 O s 118 4.488695 5 C s
122 -3.580749 5 C s 68 3.115783 3 O s
211 -2.317185 8 Cl s 37 2.245226 2 N s
Vector 130 Occ=0.000000D+00 E= 1.190323D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.745821 5 C py 157 2.476027 6 Cl s
192 -2.487035 7 Cl s 125 1.844235 5 C pz
93 1.774087 4 O py 97 -1.672751 4 O py
94 1.191107 4 O pz 43 1.181396 2 N py
98 -1.121640 4 O pz 44 0.792168 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204192D+00
MO Center= 6.1D-02, 4.7D-02, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.177573 5 C px 122 -6.333653 5 C s
227 -6.113339 8 Cl s 157 4.774317 6 Cl s
192 4.768852 7 Cl s 118 -4.667041 5 C s
41 2.869360 2 N s 95 2.796133 4 O s
14 -2.488053 1 O s 141 2.267644 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229596D+00
MO Center= 1.1D+00, -1.7D-01, -7.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.049034 5 C s 41 -6.224677 2 N s
157 -5.043390 6 Cl s 192 -5.042441 7 Cl s
211 -4.627547 8 Cl s 123 -3.594200 5 C px
119 2.634051 5 C px 227 2.555180 8 Cl s
38 2.357114 2 N px 42 -2.206338 2 N px
Vector 133 Occ=0.000000D+00 E= 1.256665D+00
MO Center= -6.3D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.207180 6 Cl s 176 -4.208600 7 Cl s
120 4.156466 5 C py 121 2.789187 5 C pz
157 -2.571013 6 Cl s 192 2.571435 7 Cl s
124 -2.100548 5 C py 190 1.535690 7 Cl py
125 -1.409545 5 C pz 140 -1.281322 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281080D+00
MO Center= 2.5D-01, -7.0D-02, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.639814 5 C s 211 3.563733 8 Cl s
95 -3.050224 4 O s 157 -2.725609 6 Cl s
192 -2.724088 7 Cl s 119 -2.539400 5 C px
38 2.523155 2 N px 121 2.461769 5 C pz
91 -2.114984 4 O s 118 -1.940868 5 C s
Vector 135 Occ=0.000000D+00 E= 1.308402D+00
MO Center= 7.0D-02, -8.0D-02, 9.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.176821 5 C s 157 -7.143891 6 Cl s
192 -7.142668 7 Cl s 14 6.448963 1 O s
41 -6.235342 2 N s 123 -4.953748 5 C px
68 -4.548831 3 O s 119 -3.778368 5 C px
141 -3.682245 6 Cl s 176 -3.680817 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.382313D+00
MO Center= -2.0D-01, -7.6D-01, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.531689 5 C s 37 -4.055647 2 N s
118 3.557189 5 C s 157 -2.886902 6 Cl s
192 -2.885368 7 Cl s 121 2.795456 5 C pz
40 2.184108 2 N pz 98 2.172848 4 O pz
120 -2.089428 5 C py 94 1.722372 4 O pz
Vector 137 Occ=0.000000D+00 E= 1.450121D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.586020 3 O d 0 192 0.517197 7 Cl s
23 0.514015 1 O d -2 157 -0.497663 6 Cl s
26 -0.360986 1 O d 1 120 0.344126 5 C py
81 0.295016 3 O d 2 78 0.290890 3 O d -1
141 0.261601 6 Cl s 176 -0.258016 7 Cl s
Vector 138 Occ=0.000000D+00 E= 1.467613D+00
MO Center= -5.2D-01, -4.3D-01, 8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.811095 5 C s 41 -3.734703 2 N s
157 -3.735297 6 Cl s 192 -3.732043 7 Cl s
123 -2.752191 5 C px 10 1.793713 1 O s
119 -1.670840 5 C px 37 -1.516863 2 N s
68 1.175315 3 O s 64 -1.036489 3 O s
Vector 139 Occ=0.000000D+00 E= 1.493611D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.376244 5 C s 41 6.318920 2 N s
68 -5.195697 3 O s 14 -4.440600 1 O s
64 4.437175 3 O s 10 4.203317 1 O s
37 -3.974360 2 N s 95 3.113792 4 O s
42 -1.904759 2 N px 157 1.841607 6 Cl s
Vector 140 Occ=0.000000D+00 E= 1.506738D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.337842 5 C py 192 -1.276131 7 Cl s
157 1.263632 6 Cl s 141 1.067138 6 Cl s
176 -1.068520 7 Cl s 124 1.043700 5 C py
121 0.899578 5 C pz 125 0.701205 5 C pz
97 -0.581492 4 O py 190 0.582978 7 Cl py
Vector 141 Occ=0.000000D+00 E= 1.606000D+00
MO Center= -4.2D-01, -8.4D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.792836 4 O s 68 -4.294544 3 O s
123 3.393429 5 C px 14 3.202963 1 O s
42 -3.061221 2 N px 122 -2.855369 5 C s
227 -2.659476 8 Cl s 91 -2.388749 4 O s
157 2.068619 6 Cl s 192 2.067986 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.629909D+00
MO Center= -9.1D-01, -7.8D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.843845 1 O s 68 -7.045875 3 O s
122 6.739364 5 C s 95 -5.514808 4 O s
44 -3.770768 2 N pz 43 2.971251 2 N py
64 2.952181 3 O s 157 -2.480622 6 Cl s
192 -2.479676 7 Cl s 42 -2.147995 2 N px
Vector 143 Occ=0.000000D+00 E= 1.702953D+00
MO Center= -6.8D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.924248 3 O s 10 3.643662 1 O s
68 3.348660 3 O s 41 -2.928290 2 N s
40 -2.562910 2 N pz 38 -2.350518 2 N px
39 2.202002 2 N py 122 2.158972 5 C s
14 -1.763546 1 O s 44 1.655466 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.724329D+00
MO Center= -5.0D-01, -5.8D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.989386 1 O s 122 -3.562014 5 C s
64 -3.387821 3 O s 38 -3.216153 2 N px
40 -3.222534 2 N pz 39 2.821626 2 N py
37 -1.690352 2 N s 157 1.587196 6 Cl s
192 1.588018 7 Cl s 91 1.512429 4 O s
Vector 145 Occ=0.000000D+00 E= 1.798512D+00
MO Center= -5.2D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.813100 5 C s 91 -4.274767 4 O s
118 3.870152 5 C s 95 -3.270154 4 O s
37 -3.106447 2 N s 38 2.778781 2 N px
157 -2.696531 6 Cl s 192 -2.696973 7 Cl s
14 2.549526 1 O s 121 2.211176 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819161D+00
MO Center= 8.5D-02, -4.9D-01, 7.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.075073 4 O py 120 -1.042834 5 C py
94 0.716850 4 O pz 121 -0.710755 5 C pz
124 0.689043 5 C py 133 -0.672507 5 C d 0
39 -0.546876 2 N py 157 0.519097 6 Cl s
108 -0.496837 4 O d 2 192 -0.497762 7 Cl s
Vector 147 Occ=0.000000D+00 E= 1.831327D+00
MO Center= -4.8D-01, -8.1D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.168347 5 C s 37 3.964143 2 N s
41 -3.533053 2 N s 157 -2.403163 6 Cl s
192 -2.409379 7 Cl s 10 -1.975942 1 O s
123 -1.784949 5 C px 14 1.640022 1 O s
64 -1.467122 3 O s 42 -1.334204 2 N px
Vector 148 Occ=0.000000D+00 E= 1.856122D+00
MO Center= -3.2D-01, -5.3D-01, 8.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.006165 5 C py 157 0.951968 6 Cl s
192 -0.945265 7 Cl s 39 0.784491 2 N py
106 -0.684193 4 O d 0 125 0.672947 5 C pz
133 -0.600577 5 C d 0 40 0.523975 2 N pz
66 -0.486718 3 O py 77 -0.483104 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.056653D+00
MO Center= -7.5D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.632313 2 N d 0 12 0.603335 1 O py
39 -0.597319 2 N py 50 0.585661 2 N d -2
124 -0.527162 5 C py 25 -0.494035 1 O d 0
79 0.490815 3 O d 0 157 -0.487139 6 Cl s
192 0.487810 7 Cl s 27 -0.465022 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.151257D+00
MO Center= 3.9D-01, -4.0D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.430392 5 C s 95 -2.762858 4 O s
94 2.591602 4 O pz 118 2.577782 5 C s
41 2.330415 2 N s 157 -2.040080 6 Cl s
192 -2.040328 7 Cl s 121 1.942506 5 C pz
38 -1.602653 2 N px 93 -1.601410 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226258D+00
MO Center= 1.1D+00, 3.5D-01, -8.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.362214 8 Cl py 219 1.253045 8 Cl py
225 0.930733 8 Cl py 223 -0.914623 8 Cl pz
220 0.841329 8 Cl pz 151 -0.791596 6 Cl px
186 0.749099 7 Cl px 148 0.702108 6 Cl px
183 -0.674582 7 Cl px 226 0.624891 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.226630D+00
MO Center= -4.3D-01, 4.9D-01, -6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.337018 6 Cl py 149 -1.203633 6 Cl py
188 1.070754 7 Cl pz 185 -0.975051 7 Cl pz
155 -0.873946 6 Cl py 186 0.779235 7 Cl px
183 -0.732848 7 Cl px 191 -0.708674 7 Cl pz
189 -0.589264 7 Cl px 159 0.502052 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241743D+00
MO Center= 4.3D-01, 2.4D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.861347 5 C s 41 -3.000367 2 N s
37 2.717138 2 N s 91 -2.596216 4 O s
157 -2.325504 6 Cl s 192 -2.324933 7 Cl s
227 -2.060288 8 Cl s 68 1.723863 3 O s
38 1.584898 2 N px 92 1.459782 4 O px
Vector 154 Occ=0.000000D+00 E= 2.256724D+00
MO Center= -6.5D-01, -4.9D-01, 9.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.761482 2 N d 0 54 0.756509 2 N d 2
25 0.689326 1 O d 0 50 0.652405 2 N d -2
53 -0.651415 2 N d 1 77 0.648522 3 O d -2
66 0.614247 3 O py 12 -0.570058 1 O py
80 -0.500176 3 O d 1 67 0.413098 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.260558D+00
MO Center= 3.3D-01, 2.6D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.277399 4 O s 37 -1.519029 2 N s
95 1.043832 4 O s 14 -1.004584 1 O s
118 -0.925008 5 C s 188 -0.892665 7 Cl pz
223 -0.880230 8 Cl pz 92 -0.858317 4 O px
185 0.823534 7 Cl pz 38 -0.796181 2 N px
Vector 156 Occ=0.000000D+00 E= 2.266231D+00
MO Center= 4.1D-01, 8.8D-02, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.123459 5 C s 91 -3.906567 4 O s
157 -3.861427 6 Cl s 192 -3.860980 7 Cl s
37 3.201676 2 N s 123 -2.614756 5 C px
95 -2.192997 4 O s 118 1.918112 5 C s
92 1.552714 4 O px 121 1.491257 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279441D+00
MO Center= 5.9D-01, 4.1D-01, -8.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.722347 6 Cl px 222 -0.688095 8 Cl py
186 -0.669322 7 Cl px 148 -0.647636 6 Cl px
219 0.632465 8 Cl py 183 0.604725 7 Cl px
223 -0.462117 8 Cl pz 220 0.424759 8 Cl pz
231 0.363462 8 Cl d -2 165 0.359547 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.305924D+00
MO Center= -2.1D-01, 4.0D-01, -5.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.984171 5 C s 37 2.675557 2 N s
227 -2.559754 8 Cl s 91 -2.160861 4 O s
123 1.898102 5 C px 64 -1.632935 3 O s
118 1.132257 5 C s 125 -0.963640 5 C pz
186 0.846975 7 Cl px 92 0.799641 4 O px
Vector 159 Occ=0.000000D+00 E= 2.344628D+00
MO Center= 7.4D-01, 4.3D-01, -8.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.612010 8 Cl d 0 199 0.445147 7 Cl d 1
238 -0.407111 8 Cl d 0 164 -0.374982 6 Cl d 1
157 0.365869 6 Cl s 192 -0.362395 7 Cl s
235 0.345318 8 Cl d 2 232 0.291886 8 Cl d -1
204 -0.288372 7 Cl d 1 161 -0.281941 6 Cl d -2
Vector 160 Occ=0.000000D+00 E= 2.348272D+00
MO Center= -3.1D-01, 5.9D-01, -7.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.998537 6 Cl pz 187 0.950343 7 Cl py
150 -0.796197 6 Cl pz 120 0.786205 5 C py
184 -0.742639 7 Cl py 121 0.526948 5 C pz
141 0.511702 6 Cl s 176 -0.511731 7 Cl s
156 -0.446407 6 Cl pz 161 0.428720 6 Cl d -2
Vector 161 Occ=0.000000D+00 E= 2.354893D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.281050 5 C s 123 -1.485440 5 C px
157 -1.410333 6 Cl s 192 -1.410429 7 Cl s
64 -1.174652 3 O s 37 0.990832 2 N s
227 0.877792 8 Cl s 232 -0.712294 8 Cl d -1
65 -0.598630 3 O px 38 -0.573219 2 N px
Vector 162 Occ=0.000000D+00 E= 2.365953D+00
MO Center= 2.6D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.583044 5 C s 38 -1.105388 2 N px
227 -1.081887 8 Cl s 64 -0.997274 3 O s
94 0.885366 4 O pz 95 -0.847041 4 O s
188 -0.812640 7 Cl pz 152 0.756539 6 Cl py
157 -0.735536 6 Cl s 192 -0.732567 7 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368135D+00
MO Center= -9.4D-02, 5.3D-01, -7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.099536 6 Cl pz 157 -1.054047 6 Cl s
192 1.057503 7 Cl s 187 1.044371 7 Cl py
150 -0.846562 6 Cl pz 184 -0.769272 7 Cl py
124 -0.763842 5 C py 120 0.631274 5 C py
141 0.547323 6 Cl s 156 -0.545096 6 Cl pz
Vector 164 Occ=0.000000D+00 E= 2.382610D+00
MO Center= 2.9D-02, 1.3D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.790732 5 C s 41 -2.164600 2 N s
64 2.127871 3 O s 37 -2.025454 2 N s
157 -1.991020 6 Cl s 192 -1.987248 7 Cl s
123 -1.645311 5 C px 38 1.473535 2 N px
10 1.317371 1 O s 95 -1.227082 4 O s
Vector 165 Occ=0.000000D+00 E= 2.407903D+00
MO Center= 2.7D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.098214 7 Cl s 157 1.087530 6 Cl s
124 0.912145 5 C py 188 -0.771728 7 Cl pz
152 -0.735752 6 Cl py 151 -0.617639 6 Cl px
125 0.612800 5 C pz 185 0.601498 7 Cl pz
149 0.541750 6 Cl py 141 -0.491908 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.440890D+00
MO Center= -2.2D-01, 1.9D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.069165 5 C s 157 -6.670305 6 Cl s
192 -6.669355 7 Cl s 123 -5.686489 5 C px
41 -5.243196 2 N s 37 4.176735 2 N s
64 -2.808251 3 O s 227 2.439565 8 Cl s
95 -2.220841 4 O s 91 -1.773130 4 O s
Vector 167 Occ=0.000000D+00 E= 2.463569D+00
MO Center= 3.8D-01, 3.3D-01, -6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.899839 8 Cl s 123 -3.819788 5 C px
41 -3.017159 2 N s 91 -2.449201 4 O s
95 -1.825947 4 O s 118 1.725954 5 C s
125 1.692361 5 C pz 10 1.275860 1 O s
40 -1.206209 2 N pz 68 1.036117 3 O s
Vector 168 Occ=0.000000D+00 E= 2.483999D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.608086 5 C d 0 163 -0.588410 6 Cl d 0
151 -0.572387 6 Cl px 222 0.575044 8 Cl py
168 0.568208 6 Cl d 0 197 -0.558808 7 Cl d -1
202 0.551663 7 Cl d -1 186 0.510106 7 Cl px
124 -0.490140 5 C py 219 -0.449575 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.492627D+00
MO Center= -2.8D-01, -1.7D-01, 3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.278538 5 C s 10 -3.411267 1 O s
68 3.379148 3 O s 64 2.981148 3 O s
38 2.617984 2 N px 14 -2.369896 1 O s
41 -2.353236 2 N s 157 -2.126071 6 Cl s
192 -2.126479 7 Cl s 40 1.967316 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.514099D+00
MO Center= -4.0D-01, -3.6D-01, 6.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.530611 2 N s 122 5.086686 5 C s
10 -4.376483 1 O s 64 -4.018864 3 O s
65 -2.388433 3 O px 13 2.268106 1 O pz
123 -1.941548 5 C px 157 -1.866120 6 Cl s
192 -1.866144 7 Cl s 41 -1.803243 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529225D+00
MO Center= 4.5D-01, 5.0D-01, -8.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.514904 8 Cl d -2 165 0.503534 6 Cl d 2
189 0.476081 7 Cl px 236 0.429992 8 Cl d -2
196 0.414903 7 Cl d -2 170 -0.412684 6 Cl d 2
154 -0.405070 6 Cl px 225 -0.405353 8 Cl py
186 -0.381093 7 Cl px 234 0.355512 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552917D+00
MO Center= 9.5D-01, 9.2D-02, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.055460 2 N s 10 -3.025428 1 O s
227 -2.406300 8 Cl s 38 1.846958 2 N px
123 1.409552 5 C px 157 1.408538 6 Cl s
192 1.410379 7 Cl s 13 1.310329 1 O pz
92 0.982420 4 O px 12 -0.953181 1 O py
Vector 173 Occ=0.000000D+00 E= 2.556596D+00
MO Center= -1.4D-01, 5.9D-01, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.720744 6 Cl s 192 -1.715641 7 Cl s
124 0.768568 5 C py 190 0.721195 7 Cl py
167 0.554753 6 Cl d -1 155 0.547783 6 Cl py
205 0.546004 7 Cl d 2 162 -0.542949 6 Cl d -1
125 0.515532 5 C pz 200 -0.492179 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.570258D+00
MO Center= 6.9D-01, 2.1D-01, -5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.418036 2 N s 227 2.994141 8 Cl s
10 -2.759818 1 O s 123 -2.330406 5 C px
157 -1.474504 6 Cl s 192 -1.476708 7 Cl s
14 -1.417790 1 O s 13 1.353435 1 O pz
40 1.131447 2 N pz 95 -1.081565 4 O s
Vector 175 Occ=0.000000D+00 E= 2.621386D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.816371 5 C s 64 4.482457 3 O s
10 -3.584296 1 O s 68 2.951926 3 O s
65 2.897325 3 O px 38 2.824087 2 N px
40 2.773324 2 N pz 14 -2.506291 1 O s
39 -2.440264 2 N py 157 2.026221 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.644508D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.724297 5 C py 121 1.826681 5 C pz
141 1.596116 6 Cl s 176 -1.596540 7 Cl s
116 -0.774186 5 C py 187 0.726898 7 Cl py
151 0.646363 6 Cl px 112 0.585598 5 C py
157 0.560553 6 Cl s 192 -0.562021 7 Cl s
Vector 177 Occ=0.000000D+00 E= 2.658681D+00
MO Center= -2.2D-01, 1.6D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.651079 5 C s 157 -2.960828 6 Cl s
192 -2.960881 7 Cl s 41 -2.829391 2 N s
118 2.506047 5 C s 64 -2.325079 3 O s
123 -2.047487 5 C px 121 1.908305 5 C pz
38 -1.741521 2 N px 10 1.649590 1 O s
Vector 178 Occ=0.000000D+00 E= 2.703571D+00
MO Center= -6.7D-01, -5.2D-01, 9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.367596 5 C s 227 -2.191108 8 Cl s
68 -1.765093 3 O s 37 -1.754385 2 N s
10 1.513740 1 O s 42 -1.405314 2 N px
121 1.399039 5 C pz 53 -1.377022 2 N d 1
11 -1.222494 1 O px 157 -1.224255 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.797837D+00
MO Center= 9.2D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.321002 5 C s 119 -3.844575 5 C px
211 2.419520 8 Cl s 157 -1.465883 6 Cl s
192 -1.465754 7 Cl s 121 1.361324 5 C pz
221 -1.342994 8 Cl px 227 -1.315371 8 Cl s
115 1.170801 5 C px 91 -1.049811 4 O s
Vector 180 Occ=0.000000D+00 E= 2.937599D+00
MO Center= 1.8D-01, 2.2D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.753643 5 C s 91 -3.468180 4 O s
37 2.423704 2 N s 141 -2.047988 6 Cl s
176 -2.047964 7 Cl s 94 1.747818 4 O pz
95 -1.730633 4 O s 64 -1.637254 3 O s
68 -1.495952 3 O s 187 1.413075 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.258495D+00
MO Center= 4.4D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.531568 5 C s 91 -4.594530 4 O s
121 3.160035 5 C pz 95 -2.984686 4 O s
227 -2.154972 8 Cl s 94 2.052236 4 O pz
120 -1.960755 5 C py 117 1.935908 5 C pz
211 1.879194 8 Cl s 118 1.850971 5 C s
Vector 182 Occ=0.000000D+00 E= 3.260266D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.832970 6 Cl s 176 -2.832805 7 Cl s
120 2.522301 5 C py 187 1.950052 7 Cl py
121 1.694070 5 C pz 153 1.499587 6 Cl pz
116 1.469116 5 C py 151 1.328665 6 Cl px
117 0.986796 5 C pz 131 -0.916472 5 C d -2
Vector 183 Occ=0.000000D+00 E= 3.332299D+00
MO Center= 3.9D-01, 1.9D-01, -4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.366340 5 C px 211 -3.158591 8 Cl s
221 2.126208 8 Cl px 141 2.100013 6 Cl s
176 2.100185 7 Cl s 122 -2.039739 5 C s
115 1.660480 5 C px 187 -1.473039 7 Cl py
153 1.185770 6 Cl pz 95 -1.077760 4 O s
Vector 184 Occ=0.000000D+00 E= 3.407877D+00
MO Center= 3.0D-01, 1.7D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.890646 5 C d 0 128 -0.787660 5 C d 0
131 -0.733457 5 C d -2 126 0.668421 5 C d -2
132 0.510774 5 C d -1 127 -0.454540 5 C d -1
93 -0.378639 4 O py 168 0.299182 6 Cl d 0
222 0.298802 8 Cl py 134 0.283199 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.447140D+00
MO Center= 2.8D-01, 2.0D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.899291 1 O s 129 0.883532 5 C d 1
119 0.786464 5 C px 134 -0.742866 5 C d 1
131 -0.735695 5 C d -2 40 -0.698050 2 N pz
38 -0.664865 2 N px 91 -0.665843 4 O s
126 0.660830 5 C d -2 39 0.604731 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473230D+00
MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.606380 5 C d -2 130 0.573911 5 C d 2
129 -0.554651 5 C d 1 128 0.501156 5 C d 0
135 -0.454822 5 C d 2 116 -0.434822 5 C py
131 -0.433802 5 C d -2 133 -0.428835 5 C d 0
134 0.414938 5 C d 1 184 0.338278 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.521696D+00
MO Center= 3.7D-01, 1.4D-01, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.613386 5 C s 41 -1.164329 2 N s
135 -0.989156 5 C d 2 130 0.969788 5 C d 2
119 -0.952180 5 C px 132 0.682660 5 C d -1
38 0.656278 2 N px 92 0.656496 4 O px
94 -0.606038 4 O pz 211 0.607156 8 Cl s
Vector 188 Occ=0.000000D+00 E= 3.619617D+00
MO Center= 3.7D-01, -6.1D-02, -2.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.788020 4 O s 94 -1.641564 4 O pz
117 -1.521594 5 C pz 41 -1.347107 2 N s
93 1.145524 4 O py 116 1.018328 5 C py
37 -0.975328 2 N s 95 0.955336 4 O s
127 0.877580 5 C d -1 118 -0.832485 5 C s
Vector 189 Occ=0.000000D+00 E= 3.680986D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.364424 2 N py 31 -1.025065 2 N py
36 0.915852 2 N pz 124 -0.904667 5 C py
157 -0.749597 6 Cl s 192 0.746276 7 Cl s
32 -0.688041 2 N pz 39 -0.671417 2 N py
125 -0.607079 5 C pz 40 -0.450573 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.147940D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.386694 5 C s 91 -2.004471 4 O s
34 1.758580 2 N px 64 1.565860 3 O s
92 1.472713 4 O px 96 -1.176396 4 O px
227 -1.086059 8 Cl s 30 -1.034388 2 N px
36 -1.008825 2 N pz 98 0.932726 4 O pz
Vector 191 Occ=0.000000D+00 E= 4.347847D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.165053 5 C s 157 -1.920380 6 Cl s
192 -1.919692 7 Cl s 123 -1.614374 5 C px
36 -1.539982 2 N pz 10 1.467851 1 O s
64 -1.451937 3 O s 68 -1.367547 3 O s
14 1.347300 1 O s 35 1.280485 2 N py
Vector 192 Occ=0.000000D+00 E= 4.609957D+00
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.323494 2 N s 10 -1.387821 1 O s
95 1.327939 4 O s 227 -1.274841 8 Cl s
64 -1.149434 3 O s 123 1.067829 5 C px
51 -0.953906 2 N d -1 41 -0.861597 2 N s
42 -0.786327 2 N px 46 0.739803 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.619863D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.832613 2 N d 0 52 -0.687978 2 N d 0
49 0.542417 2 N d 2 54 -0.487345 2 N d 2
8 0.413294 1 O py 120 -0.379385 5 C py
46 0.373635 2 N d -1 141 -0.317156 6 Cl s
176 0.316539 7 Cl s 4 -0.297252 1 O py
Vector 194 Occ=0.000000D+00 E= 4.656913D+00
MO Center= -8.5D-01, -8.8D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.883487 2 N d -2 50 -0.673884 2 N d -2
48 -0.550410 2 N d 1 53 0.442305 2 N d 1
157 -0.391144 6 Cl s 192 0.391604 7 Cl s
120 -0.354324 5 C py 62 -0.339764 3 O py
47 -0.266818 2 N d 0 93 0.261905 4 O py
Vector 195 Occ=0.000000D+00 E= 4.827565D+00
MO Center= -8.8D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.711511 5 C s 14 1.302493 1 O s
227 -1.284099 8 Cl s 10 -1.247640 1 O s
68 -1.185999 3 O s 157 -1.049755 6 Cl s
192 -1.049812 7 Cl s 64 1.032064 3 O s
95 -1.003197 4 O s 52 0.816611 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.908741D+00
MO Center= -7.4D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.700691 2 N s 41 -1.330284 2 N s
91 -1.325079 4 O s 92 1.266145 4 O px
122 1.168760 5 C s 68 0.978543 3 O s
53 0.946443 2 N d 1 38 0.876654 2 N px
95 -0.835114 4 O s 48 -0.751442 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950417D+00
MO Center= -8.5D-01, -7.9D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.985504 5 C py 62 0.853832 3 O py
157 0.854195 6 Cl s 192 -0.853182 7 Cl s
58 -0.689579 3 O py 89 -0.687397 4 O py
8 0.669735 1 O py 125 0.661588 5 C pz
66 -0.630255 3 O py 63 0.572936 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.969603D+00
MO Center= -8.6D-01, -1.2D+00, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.009967 1 O py 4 -0.824360 1 O py
157 -0.748612 6 Cl s 192 0.749892 7 Cl s
9 0.677613 1 O pz 12 -0.668992 1 O py
62 -0.623039 3 O py 124 -0.574506 5 C py
5 -0.553141 1 O pz 58 0.513630 3 O py
Vector 199 Occ=0.000000D+00 E= 5.019131D+00
MO Center= -1.4D-01, -6.0D-01, 9.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.309043 5 C py 89 -1.148759 4 O py
157 1.132632 6 Cl s 192 -1.131943 7 Cl s
93 0.958988 4 O py 85 0.886220 4 O py
125 0.878778 5 C pz 90 -0.771278 4 O pz
97 -0.735410 4 O py 62 -0.659941 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130739D+00
MO Center= -4.9D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.571934 3 O s 122 1.473155 5 C s
7 1.328844 1 O px 38 1.088569 2 N px
10 -0.995767 1 O s 3 -0.925667 1 O px
54 -0.814164 2 N d 2 52 0.750148 2 N d 0
39 -0.682496 2 N py 40 0.684414 2 N pz
Vector 201 Occ=0.000000D+00 E= 5.146101D+00
MO Center= -1.3D+00, -5.8D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.275914 5 C s 42 -1.931646 2 N px
157 -1.918188 6 Cl s 192 -1.918423 7 Cl s
227 -1.595032 8 Cl s 41 -1.449612 2 N s
68 -1.337417 3 O s 63 -1.129411 3 O pz
10 1.104909 1 O s 14 0.992812 1 O s
Vector 202 Occ=0.000000D+00 E= 5.278017D+00
MO Center= -4.7D-03, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.184232 5 C s 91 1.634209 4 O s
41 -1.623859 2 N s 157 -1.576799 6 Cl s
192 -1.576578 7 Cl s 64 -1.472405 3 O s
88 -1.270787 4 O px 38 -1.134860 2 N px
37 1.106004 2 N s 53 -1.060475 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.577033D+00
MO Center= 1.2D-01, -5.9D-01, 8.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.369736 4 O pz 95 1.035825 4 O s
10 -0.954580 1 O s 86 -0.927976 4 O pz
41 -0.889875 2 N s 53 -0.842519 2 N d 1
89 -0.781855 4 O py 40 0.705992 2 N pz
88 -0.672564 4 O px 42 -0.554956 2 N px
Vector 204 Occ=0.000000D+00 E= 5.899382D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.007041 2 N s 122 2.578932 5 C s
10 -2.232177 1 O s 64 -2.040670 3 O s
61 -1.250434 3 O px 41 -1.161859 2 N s
9 1.045782 1 O pz 95 -1.011021 4 O s
34 -0.813555 2 N px 227 -0.792667 8 Cl s
Vector 205 Occ=0.000000D+00 E= 6.262356D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.529356 1 O s 64 -3.318895 3 O s
36 -1.735180 2 N pz 34 -1.652790 2 N px
38 -1.529459 2 N px 35 1.503325 2 N py
40 -1.404684 2 N pz 122 -1.282638 5 C s
39 1.256210 2 N py 9 -1.223747 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.644200D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.701246 1 O d -2 74 0.548533 3 O d 0
21 -0.462798 1 O d 1 23 -0.340486 1 O d -2
76 0.279430 3 O d 2 73 0.271830 3 O d -1
79 -0.261182 3 O d 0 22 0.231222 1 O d 2
26 0.223496 1 O d 1 72 -0.151961 3 O d -2
Vector 207 Occ=0.000000D+00 E= 6.657404D+00
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.531060 3 O d 0 72 -0.488085 3 O d -2
18 -0.455867 1 O d -2 157 0.424283 6 Cl s
192 -0.425670 7 Cl s 99 -0.354184 4 O d -2
73 0.311897 3 O d -1 124 0.307757 5 C py
20 0.304699 1 O d 0 79 -0.266591 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.721249D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.699369 5 C s 64 -1.372099 3 O s
10 1.263630 1 O s 41 -1.158122 2 N s
38 -0.912755 2 N px 22 0.855063 1 O d 2
40 -0.823728 2 N pz 123 -0.813356 5 C px
157 -0.795646 6 Cl s 192 -0.795230 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.746428D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.153774 5 C s 157 -1.933848 6 Cl s
192 -1.933764 7 Cl s 123 -1.806506 5 C px
41 -1.742838 2 N s 10 -0.875674 1 O s
73 -0.823780 3 O d -1 37 0.785939 2 N s
91 -0.757217 4 O s 227 0.757700 8 Cl s
Vector 210 Occ=0.000000D+00 E= 6.819377D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.534640 4 O d -2 120 -0.473687 5 C py
102 -0.423082 4 O d 1 20 0.412804 1 O d 0
141 -0.373247 6 Cl s 176 0.373099 7 Cl s
103 0.346062 4 O d 2 76 0.332892 3 O d 2
104 -0.329883 4 O d -2 74 0.316350 3 O d 0
Vector 211 Occ=0.000000D+00 E= 6.857313D+00
MO Center= -3.4D-01, -6.8D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.625848 4 O d -2 72 -0.487006 3 O d -2
101 -0.440138 4 O d 0 104 -0.393990 4 O d -2
77 0.332225 3 O d -2 102 -0.324478 4 O d 1
75 0.306398 3 O d 1 20 -0.299284 1 O d 0
100 -0.290163 4 O d -1 106 0.288146 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.872040D+00
MO Center= -4.9D-01, -7.1D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.867245 5 C s 95 -1.545428 4 O s
157 -1.210723 6 Cl s 192 -1.211372 7 Cl s
123 -0.985908 5 C px 37 0.860842 2 N s
118 0.750331 5 C s 91 -0.670967 4 O s
41 -0.636848 2 N s 10 -0.608445 1 O s
Vector 213 Occ=0.000000D+00 E= 6.889497D+00
MO Center= -8.8D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.671185 1 O d 0 22 0.498691 1 O d 2
25 -0.477871 1 O d 0 39 -0.403805 2 N py
157 -0.372417 6 Cl s 192 0.370406 7 Cl s
27 -0.353642 1 O d 2 124 -0.334627 5 C py
76 -0.332254 3 O d 2 74 -0.322347 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969680D+00
MO Center= -6.7D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.773577 4 O d 0 120 -0.577135 5 C py
106 -0.550091 4 O d 0 103 0.499721 4 O d 2
121 -0.387593 5 C pz 72 -0.371472 3 O d -2
108 -0.352148 4 O d 2 100 0.347558 4 O d -1
141 -0.340784 6 Cl s 176 0.340672 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.997289D+00
MO Center= -3.2D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.753720 5 C s 95 -1.363989 4 O s
157 -1.141610 6 Cl s 192 -1.141604 7 Cl s
64 -0.882634 3 O s 123 -0.781593 5 C px
118 0.682234 5 C s 38 -0.644845 2 N px
91 -0.641520 4 O s 10 0.601289 1 O s
Vector 216 Occ=0.000000D+00 E= 7.073412D+00
MO Center= -1.1D+00, -8.9D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.588528 5 C s 37 2.312613 2 N s
95 -2.285038 4 O s 157 -1.702005 6 Cl s
118 1.693464 5 C s 192 -1.701688 7 Cl s
91 -1.532633 4 O s 123 -0.980695 5 C px
121 0.810805 5 C pz 38 0.733566 2 N px
Vector 217 Occ=0.000000D+00 E= 7.192606D+00
MO Center= -5.7D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -3.148684 2 N s 14 2.956354 1 O s
10 2.140713 1 O s 122 1.608524 5 C s
40 -1.394082 2 N pz 13 -1.319155 1 O pz
44 -1.054138 2 N pz 64 1.044661 3 O s
12 1.010256 1 O py 41 -0.929781 2 N s
Vector 218 Occ=0.000000D+00 E= 7.200576D+00
MO Center= -1.5D+00, -5.9D-01, 1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.439843 3 O s 122 -2.676012 5 C s
37 -2.621216 2 N s 64 2.265056 3 O s
38 1.911199 2 N px 14 -1.849042 1 O s
65 1.579115 3 O px 157 1.144940 6 Cl s
192 1.145182 7 Cl s 42 1.119294 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278550D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.455103 5 C s 37 1.444496 2 N s
91 -1.371937 4 O s 122 1.104741 5 C s
14 -1.029788 1 O s 95 -0.995636 4 O s
123 -0.897482 5 C px 119 0.752175 5 C px
10 -0.726318 1 O s 68 0.714936 3 O s
Vector 220 Occ=0.000000D+00 E= 7.411554D+00
MO Center= 2.9D-01, -6.4D-01, 8.6D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.613455 5 C s 94 1.530401 4 O pz
37 -1.386255 2 N s 41 1.319164 2 N s
95 -1.085156 4 O s 93 -0.886155 4 O py
121 0.775076 5 C pz 107 0.735759 4 O d 1
108 0.721698 4 O d 2 102 -0.694723 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.744248D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264052 6 Cl s 174 -2.264503 7 Cl s
138 -1.893554 6 Cl s 173 1.893933 7 Cl s
140 -1.481138 6 Cl s 175 1.481413 7 Cl s
157 -1.412608 6 Cl s 192 1.413737 7 Cl s
141 1.309338 6 Cl s 176 -1.309495 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.760897D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.205431 8 Cl s 227 -3.043186 8 Cl s
123 2.945886 5 C px 122 -2.781284 5 C s
208 -2.675456 8 Cl s 157 2.325697 6 Cl s
192 2.324765 7 Cl s 210 -2.129773 8 Cl s
211 1.947645 8 Cl s 41 1.631777 2 N s
Vector 223 Occ=0.000000D+00 E= 9.779142D+00
MO Center= -4.5D-01, 6.4D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.971914 5 C s 41 -2.672480 2 N s
123 -2.425362 5 C px 139 -2.275357 6 Cl s
174 -2.274836 7 Cl s 157 -2.136721 6 Cl s
192 -2.136656 7 Cl s 138 1.894713 6 Cl s
173 1.894279 7 Cl s 141 -1.586294 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350340D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.212829 5 C s 109 2.028913 5 C s
122 1.424608 5 C s 114 0.732624 5 C s
118 -0.613045 5 C s 157 -0.558269 6 Cl s
192 -0.558261 7 Cl s 91 -0.538837 4 O s
41 -0.357415 2 N s 94 0.352478 4 O pz
Vector 225 Occ=0.000000D+00 E= 2.583366D+01
MO Center= -4.0D-01, 6.4D-01, -8.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.245312 6 Cl py 143 2.224419 6 Cl py
182 1.877180 7 Cl pz 179 1.859715 7 Cl pz
149 -1.584239 6 Cl py 180 1.429928 7 Cl px
177 1.416611 7 Cl px 185 -1.324477 7 Cl pz
183 -1.008629 7 Cl px 145 -0.870694 6 Cl px
Vector 226 Occ=0.000000D+00 E= 2.584738D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.360890 8 Cl py 213 2.339286 8 Cl py
219 -1.667629 8 Cl py 217 1.585629 8 Cl pz
214 1.571120 8 Cl pz 180 -1.192641 7 Cl px
177 -1.181612 7 Cl px 145 1.174599 6 Cl px
142 1.163735 6 Cl px 220 -1.120019 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589382D+01
MO Center= 1.1D+00, 3.9D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.831377 8 Cl pz 214 -1.815396 8 Cl pz
122 1.790613 5 C s 180 -1.502576 7 Cl px
216 1.500018 8 Cl py 177 -1.489356 7 Cl px
213 1.486956 8 Cl py 145 -1.429056 6 Cl px
142 -1.416497 6 Cl px 215 -1.316924 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600377D+01
MO Center= -2.4D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.655826 5 C s 182 -2.202675 7 Cl pz
179 -2.185703 7 Cl pz 146 1.639327 6 Cl py
143 1.626789 6 Cl py 185 1.574905 7 Cl pz
147 -1.552731 6 Cl pz 144 -1.540539 6 Cl pz
149 -1.173404 6 Cl py 157 -1.151836 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607333D+01
MO Center= 1.5D-01, 5.4D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.681924 6 Cl pz 144 1.670138 6 Cl pz
182 -1.436583 7 Cl pz 179 -1.426524 7 Cl pz
216 1.396824 8 Cl py 213 1.387160 8 Cl py
180 1.221571 7 Cl px 150 -1.210373 6 Cl pz
177 1.213017 7 Cl px 145 -1.166837 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607413D+01
MO Center= 4.4D-01, 5.1D-01, -8.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.767859 7 Cl px 177 1.755508 7 Cl px
217 -1.709871 8 Cl pz 214 -1.698148 8 Cl pz
145 1.447860 6 Cl px 142 1.437795 6 Cl px
146 -1.310395 6 Cl py 143 -1.301209 6 Cl py
183 -1.272837 7 Cl px 220 1.233600 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.710152D+01
MO Center= -3.5D-01, 6.1D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.249703 7 Cl py 181 2.243538 7 Cl py
184 -1.763784 7 Cl py 144 1.722437 6 Cl pz
147 1.717747 6 Cl pz 142 1.632839 6 Cl px
145 1.628545 6 Cl px 150 -1.349895 6 Cl pz
187 1.347278 7 Cl py 120 1.271673 5 C py
Vector 232 Occ=0.000000D+00 E= 2.731606D+01
MO Center= 1.4D+00, 3.3D-01, -9.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.999303 8 Cl px 215 -2.986304 8 Cl px
122 2.740057 5 C s 227 -2.495637 8 Cl s
218 2.369131 8 Cl px 118 -1.859832 5 C s
221 -1.800261 8 Cl px 211 1.502810 8 Cl s
123 1.257051 5 C px 142 0.991558 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746401D+01
MO Center= -3.6D-02, 5.7D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.399556 5 C s 157 -2.319247 6 Cl s
192 -2.319182 7 Cl s 178 -2.278252 7 Cl py
181 -2.266050 7 Cl py 123 -2.052117 5 C px
144 1.858875 6 Cl pz 147 1.849047 6 Cl pz
184 1.810533 7 Cl py 119 1.749744 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545275D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302726 2 N s 28 2.151161 2 N s
64 -0.578048 3 O s 33 0.564915 2 N s
10 -0.504526 1 O s 41 -0.397287 2 N s
37 0.392064 2 N s 38 -0.272549 2 N px
65 -0.256869 3 O px 13 0.213429 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986176D+01
MO Center= -9.3D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.854259 1 O s 1 1.775846 1 O s
56 -1.357048 3 O s 55 1.299542 3 O s
122 0.953824 5 C s 41 -0.722005 2 N s
83 -0.478156 4 O s 10 -0.455992 1 O s
82 0.457968 4 O s 14 0.438354 1 O s
Vector 236 Occ=0.000000D+00 E= 4.989030D+01
MO Center= -2.2D-01, -5.8D-01, 9.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.950749 4 O s 82 1.866802 4 O s
56 1.243503 3 O s 55 -1.189978 3 O s
91 -0.800243 4 O s 118 0.471987 5 C s
2 -0.407073 1 O s 68 -0.405225 3 O s
1 0.389618 1 O s 37 0.342455 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993982D+01
MO Center= -7.7D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.460174 3 O s 55 -1.395701 3 O s
2 -1.382707 1 O s 1 1.321743 1 O s
83 1.219550 4 O s 82 -1.165688 4 O s
91 0.517155 4 O s 64 0.510941 3 O s
14 0.464749 1 O s 68 -0.455033 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157410D+02
MO Center= -4.5D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356630 6 Cl s 172 -1.356969 7 Cl s
136 -1.090574 6 Cl s 171 1.090847 7 Cl s
138 -1.030692 6 Cl s 173 1.030949 7 Cl s
139 0.706221 6 Cl s 174 -0.706397 7 Cl s
140 -0.336133 6 Cl s 175 0.336214 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157588D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.865516 8 Cl s 206 -1.499513 8 Cl s
208 -1.418439 8 Cl s 209 0.973624 8 Cl s
227 -0.624689 8 Cl s 123 0.500304 5 C px
210 -0.469885 8 Cl s 211 0.429137 8 Cl s
157 0.376207 6 Cl s 192 0.375954 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157922D+02
MO Center= -3.2D-01, 6.2D-01, -8.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.319411 6 Cl s 172 -1.319290 7 Cl s
122 1.241117 5 C s 136 1.060415 6 Cl s
171 1.060318 7 Cl s 138 1.004333 6 Cl s
173 1.004241 7 Cl s 123 -0.715783 5 C px
139 -0.691457 6 Cl s 174 -0.691394 7 Cl s
center of mass
--------------
x = 0.01325784 y = 0.01543196 z = -0.02707726
moments of inertia (a.u.)
------------------
1741.178650744513 -177.199754087492 355.517031036918
-177.199754087492 1896.216557889472 270.125989897596
355.517031036918 270.125989897596 1530.342390768673
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.020667 -0.085532 -0.085532 0.150397
1 0 1 0 0.077915 0.052117 0.052117 -0.026319
1 0 0 1 -0.109916 -0.049591 -0.049591 -0.010733
2 2 0 0 -48.340985 -230.831469 -230.831469 413.321952
2 1 1 0 0.562264 -43.607399 -43.607399 87.777062
2 1 0 1 -0.378462 87.999996 87.999996 -176.378454
2 0 2 0 -47.930166 -192.615204 -192.615204 337.300241
2 0 1 1 1.455730 68.871804 68.871804 -136.287878
2 0 0 2 -48.891447 -284.770205 -284.770205 520.648963
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.003089 -2.971602 4.732758 0.000283 -0.000942 0.001361
2 N -1.553558 -1.685602 2.984377 0.000411 0.000578 -0.001096
3 O -3.477561 -0.798827 2.251063 -0.000915 0.000331 -0.000168
4 O 0.852196 -1.140122 1.437829 0.000233 -0.000352 0.000472
5 C 0.659181 0.340135 -0.707926 0.000799 0.001160 -0.001972
6 Cl -1.325367 -1.061628 -3.083565 0.000215 -0.000640 0.000151
7 Cl -0.391743 3.498019 -0.022055 0.000347 0.000022 0.000599
8 Cl 3.840513 0.446932 -1.837146 -0.001374 -0.000157 0.000653
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 21.52 |
----------------------------------------
| WALL | 0.02 | 21.52 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -1699.14182354 -1.1D-04 0.00167 0.00060 0.00758 0.01390 702.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18489 0.00167
2 Stretch 2 3 1.18634 0.00097
3 Stretch 2 4 1.54072 0.00024
4 Stretch 4 5 1.38324 0.00068
5 Stretch 5 6 1.79819 0.00003
6 Stretch 5 7 1.79820 0.00003
7 Stretch 5 8 1.78729 -0.00152
8 Bend 1 2 3 133.91405 -0.00013
9 Bend 1 2 4 108.61642 0.00004
10 Bend 2 4 5 118.75877 -0.00002
11 Bend 3 2 4 117.46953 0.00008
12 Bend 4 5 6 112.54517 -0.00046
13 Bend 4 5 7 112.54506 -0.00047
14 Bend 4 5 8 102.87404 -0.00021
15 Bend 6 5 7 110.11118 0.00082
16 Bend 6 5 8 109.23270 0.00013
17 Bend 7 5 8 109.23261 0.00014
18 Torsion 1 2 4 5 -179.98480 0.00003
19 Torsion 2 4 5 6 -62.57118 -0.00018
20 Torsion 2 4 5 7 62.55915 0.00018
21 Torsion 2 4 5 8 179.99391 -0.00000
22 Torsion 3 2 4 5 -0.00486 -0.00003
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 703.7
Time prior to 1st pass: 703.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418005480 -2.35D+03 1.90D-04 2.72D-04 712.0
d= 0,ls=0.0,diis 2 -1699.1418430052 -4.25D-05 5.58D-05 3.62D-05 720.2
d= 0,ls=0.0,diis 3 -1699.1418368333 6.17D-06 2.59D-05 1.07D-04 728.2
d= 0,ls=0.0,diis 4 -1699.1418461030 -9.27D-06 8.83D-06 6.79D-06 736.2
d= 0,ls=0.0,diis 5 -1699.1418466887 -5.86D-07 3.13D-06 1.08D-06 744.2
Total DFT energy = -1699.141846688651
One electron energy = -3645.083516464571
Coulomb energy = 1413.707537149935
Exchange-Corr. energy = -122.693140637670
Nuclear repulsion energy = 654.927273263655
Numeric. integr. density = 88.000001481603
Total iterative time = 40.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015937D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -2.1D-01, 1.9D+00, -1.6D-02, r^2= 5.0D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.654004 7 Cl s 171 0.411565 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 5.0D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.654004 6 Cl s 136 0.411565 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924726D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551282 3 O s 56 0.469701 3 O s
Vector 5 Occ=2.000000D+00 E=-1.924641D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551301 4 O s 83 0.469693 4 O s
Vector 6 Occ=2.000000D+00 E=-1.924411D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551285 1 O s 2 0.469711 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465562D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557537 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043228D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563358 5 C s 110 0.463510 5 C s
Vector 9 Occ=2.000000D+00 E=-9.507920D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610144 8 Cl s 208 0.497731 8 Cl s
207 -0.326969 8 Cl s 206 -0.121798 8 Cl s
210 0.060534 8 Cl s 227 0.045547 8 Cl s
123 -0.042235 5 C px 122 0.036383 5 C s
157 -0.032917 6 Cl s 192 -0.032919 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503240D+00
MO Center= -2.1D-01, 1.8D+00, -2.6D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.608161 7 Cl s 173 0.496107 7 Cl s
172 -0.325906 7 Cl s 171 -0.121402 7 Cl s
175 0.060569 7 Cl s 122 0.052173 5 C s
139 0.048999 6 Cl s 138 0.040083 6 Cl s
157 -0.036746 6 Cl s 176 -0.030964 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.503236D+00
MO Center= -7.0D-01, -5.4D-01, -1.6D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.608176 6 Cl s 138 0.496102 6 Cl s
137 -0.325905 6 Cl s 136 -0.121402 6 Cl s
140 0.060474 6 Cl s 174 -0.049192 7 Cl s
122 0.044368 5 C s 173 -0.040015 7 Cl s
192 -0.035804 7 Cl s 141 -0.030615 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.273541D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.159470 8 Cl px 214 -0.418287 8 Cl pz
215 0.313552 8 Cl px 217 -0.113117 8 Cl pz
218 0.050011 8 Cl px 213 0.043354 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.268613D+00
MO Center= -2.1D-01, 1.8D+00, -2.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.144727 7 Cl py 177 -0.364828 7 Cl px
181 0.309560 7 Cl py 179 0.260963 7 Cl pz
180 -0.098658 7 Cl px 182 0.070570 7 Cl pz
144 0.068518 6 Cl pz 142 0.056368 6 Cl px
184 0.049374 7 Cl py 143 0.041758 6 Cl py
Vector 14 Occ=2.000000D+00 E=-7.268608D+00
MO Center= -7.0D-01, -5.4D-01, -1.6D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.859100 6 Cl pz 142 0.706556 6 Cl px
143 0.523763 6 Cl py 147 0.232321 6 Cl pz
145 0.191068 6 Cl px 146 0.141637 6 Cl py
178 -0.091305 7 Cl py 150 0.037053 6 Cl pz
148 0.030481 6 Cl px 177 0.029079 7 Cl px
Vector 15 Occ=2.000000D+00 E=-7.262174D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.942104 8 Cl pz 213 -0.707767 8 Cl py
212 0.366328 8 Cl px 217 0.254672 8 Cl pz
216 -0.191325 8 Cl py 215 0.099024 8 Cl px
220 0.039776 8 Cl pz 219 -0.029885 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.261946D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009894 8 Cl py 214 0.678238 8 Cl pz
216 0.272992 8 Cl py 212 0.206918 8 Cl px
217 0.183340 8 Cl pz 215 0.055934 8 Cl px
219 0.042632 8 Cl py 220 0.028631 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.257585D+00
MO Center= -2.1D-01, 1.8D+00, -1.9D-02, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.162564 7 Cl pz 178 -0.338577 7 Cl py
182 0.314265 7 Cl pz 177 -0.230773 7 Cl px
181 -0.091525 7 Cl py 180 -0.062383 7 Cl px
185 0.049120 7 Cl pz 143 0.039735 6 Cl py
144 -0.037113 6 Cl pz
Vector 18 Occ=2.000000D+00 E=-7.257581D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.867412 6 Cl py 144 -0.807572 6 Cl pz
142 0.338924 6 Cl px 146 0.234479 6 Cl py
147 -0.218304 6 Cl pz 145 0.091618 6 Cl px
179 -0.053407 7 Cl pz 149 0.036653 6 Cl py
150 -0.034115 6 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.257407D+00
MO Center= -2.1D-01, 1.8D+00, -1.8D-02, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.154674 7 Cl px 179 0.315435 7 Cl pz
180 0.312131 7 Cl px 178 0.296091 7 Cl py
182 0.085268 7 Cl pz 181 0.080039 7 Cl py
183 0.048765 7 Cl px 142 -0.036382 6 Cl px
143 0.026985 6 Cl py
Vector 20 Occ=2.000000D+00 E=-7.257403D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.950448 6 Cl px 143 -0.701154 6 Cl py
144 -0.354222 6 Cl pz 145 0.256925 6 Cl px
146 -0.189535 6 Cl py 147 -0.095754 6 Cl pz
177 0.044287 7 Cl px 148 0.040140 6 Cl px
149 -0.029615 6 Cl py
Vector 21 Occ=2.000000D+00 E=-1.340399D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420700 2 N s 60 0.266421 3 O s
6 0.263928 1 O s 10 0.177576 1 O s
64 0.175440 3 O s 29 -0.146706 2 N s
37 0.116588 2 N s 41 0.114562 2 N s
87 0.096573 4 O s 91 0.096353 4 O s
Vector 22 Occ=2.000000D+00 E=-1.175881D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357095 1 O s 60 -0.355583 3 O s
64 -0.264518 3 O s 10 0.261754 1 O s
34 0.136327 2 N px 36 0.136464 2 N pz
2 -0.123286 1 O s 56 0.122966 3 O s
35 -0.119529 2 N py 32 0.099272 2 N pz
Vector 23 Occ=2.000000D+00 E=-1.131792D+00
MO Center= 2.5D-01, -4.4D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.474292 4 O s 91 0.409534 4 O s
114 0.224694 5 C s 83 -0.165346 4 O s
82 -0.103319 4 O s 122 -0.099827 5 C s
60 -0.097360 3 O s 95 -0.093458 4 O s
6 -0.083543 1 O s 110 -0.080115 5 C s
Vector 24 Occ=2.000000D+00 E=-9.394265D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.537785 5 C s 123 -0.290689 5 C px
210 -0.281038 8 Cl s 157 -0.278969 6 Cl s
192 -0.278975 7 Cl s 211 -0.268058 8 Cl s
140 -0.256437 6 Cl s 175 -0.256450 7 Cl s
141 -0.249132 6 Cl s 176 -0.249140 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.646146D-01
MO Center= 9.3D-01, 3.5D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.475670 8 Cl s 211 0.427234 8 Cl s
209 -0.310287 8 Cl s 140 -0.265156 6 Cl s
175 -0.265293 7 Cl s 141 -0.241280 6 Cl s
176 -0.241404 7 Cl s 139 0.173697 6 Cl s
174 0.173786 7 Cl s 208 -0.167472 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.612936D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.431188 6 Cl s 175 -0.431102 7 Cl s
141 0.390897 6 Cl s 176 -0.390821 7 Cl s
139 -0.281906 6 Cl s 174 0.281849 7 Cl s
138 -0.152284 6 Cl s 173 0.152253 7 Cl s
157 -0.106010 6 Cl s 192 0.106007 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.557600D-01
MO Center= -9.4D-02, -5.7D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.261079 2 N s 33 0.252139 2 N s
210 0.203120 8 Cl s 10 -0.198317 1 O s
6 -0.196758 1 O s 64 -0.193149 3 O s
211 0.192526 8 Cl s 122 -0.184233 5 C s
60 -0.166399 3 O s 90 0.165790 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.542954D-01
MO Center= -9.3D-01, -6.8D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312203 3 O s 60 0.281441 3 O s
33 -0.263634 2 N s 10 0.257245 1 O s
6 0.221697 1 O s 37 -0.190833 2 N s
114 -0.177221 5 C s 61 -0.131042 3 O px
34 0.123194 2 N px 118 -0.116162 5 C s
Vector 29 Occ=2.000000D+00 E=-6.258197D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277323 2 N py 36 0.186168 2 N pz
31 0.183453 2 N py 39 0.160826 2 N py
62 0.153630 3 O py 8 0.151700 1 O py
32 0.123152 2 N pz 66 0.111409 3 O py
40 0.107959 2 N pz 12 0.107240 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085072D-01
MO Center= -2.2D-01, -1.5D-01, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.493132 5 C s 114 -0.260715 5 C s
118 -0.237350 5 C s 141 0.204504 6 Cl s
176 0.204513 7 Cl s 140 0.190504 6 Cl s
175 0.190511 7 Cl s 87 0.169384 4 O s
91 0.165424 4 O s 10 -0.161348 1 O s
Vector 31 Occ=2.000000D+00 E=-5.952763D-01
MO Center= -1.0D+00, -8.2D-01, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.285595 1 O s 64 -0.277844 3 O s
6 0.212517 1 O s 60 -0.207758 3 O s
61 0.199415 3 O px 9 0.181088 1 O pz
34 -0.154668 2 N px 57 0.140587 3 O px
36 -0.133532 2 N pz 5 0.128300 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.301708D-01
MO Center= 8.3D-01, -1.0D-01, -9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.250786 8 Cl px 211 0.223771 8 Cl s
122 -0.184956 5 C s 115 -0.174524 5 C px
210 0.169284 8 Cl s 212 -0.167341 8 Cl px
117 0.154002 5 C pz 88 -0.144022 4 O px
91 -0.142248 4 O s 90 -0.131385 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.244309D-01
MO Center= -4.3D-02, 2.4D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207408 5 C py 187 -0.202046 7 Cl py
141 0.173202 6 Cl s 176 -0.173187 7 Cl s
151 -0.164827 6 Cl px 153 -0.159878 6 Cl pz
89 0.143243 4 O py 117 0.139272 5 C pz
140 0.137746 6 Cl s 175 -0.137737 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.861986D-01
MO Center= 5.9D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298690 5 C s 91 -0.210280 4 O s
123 -0.187605 5 C px 115 0.181636 5 C px
87 -0.178240 4 O s 221 -0.156578 8 Cl px
157 -0.151588 6 Cl s 192 -0.151588 7 Cl s
152 -0.144173 6 Cl py 187 0.142256 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.078612D-01
MO Center= 4.1D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.245147 4 O px 92 0.217857 4 O px
84 0.168365 4 O px 7 0.162585 1 O px
11 0.144392 1 O px 223 0.140512 8 Cl pz
61 0.138267 3 O px 221 0.130319 8 Cl px
186 -0.126981 7 Cl px 222 -0.120994 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.016506D-01
MO Center= -8.6D-01, -7.9D-01, 1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.252837 1 O py 62 -0.221674 3 O py
12 0.216234 1 O py 66 -0.193392 3 O py
4 0.172977 1 O py 9 0.169833 1 O pz
58 -0.152171 3 O py 63 -0.148894 3 O pz
13 0.145247 1 O pz 67 -0.129903 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.957734D-01
MO Center= 2.1D-02, -2.0D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.258705 4 O py 93 0.238231 4 O py
85 0.178359 4 O py 90 0.173693 4 O pz
94 0.159956 4 O pz 151 0.157267 6 Cl px
62 -0.151982 3 O py 222 -0.143912 8 Cl py
66 -0.129984 3 O py 186 -0.121456 7 Cl px
Vector 38 Occ=2.000000D+00 E=-3.857412D-01
MO Center= -8.2D-01, -7.9D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.320159 1 O px 11 0.275585 1 O px
3 0.220479 1 O px 63 0.216604 3 O pz
67 0.188141 3 O pz 59 0.150193 3 O pz
62 -0.129985 3 O py 186 0.128058 7 Cl px
151 0.110451 6 Cl px 66 -0.106503 3 O py
Vector 39 Occ=2.000000D+00 E=-3.721249D-01
MO Center= -1.8D-01, 3.7D-01, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.304287 7 Cl pz 152 -0.260253 6 Cl py
153 0.212515 6 Cl pz 179 -0.189408 7 Cl pz
191 0.186488 7 Cl pz 143 0.162049 6 Cl py
155 -0.161613 6 Cl py 122 0.155327 5 C s
185 0.142781 7 Cl pz 144 -0.132742 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.676402D-01
MO Center= 6.5D-01, 2.4D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288492 8 Cl py 153 0.245838 6 Cl pz
187 0.246088 7 Cl py 223 0.193739 8 Cl pz
225 0.182161 8 Cl py 213 -0.179414 8 Cl py
178 -0.157530 7 Cl py 144 -0.156458 6 Cl pz
156 0.140039 6 Cl pz 190 0.137956 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.578294D-01
MO Center= 2.0D-01, 9.8D-02, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288433 8 Cl pz 186 -0.218816 7 Cl px
151 -0.199760 6 Cl px 214 -0.178880 8 Cl pz
222 -0.179034 8 Cl py 226 0.174803 8 Cl pz
63 0.161206 3 O pz 88 -0.149907 4 O px
67 0.144805 3 O pz 92 -0.141341 4 O px
Vector 42 Occ=2.000000D+00 E=-3.397695D-01
MO Center= 6.7D-01, 3.6D-01, -7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.261657 8 Cl pz 151 0.236067 6 Cl px
186 0.232913 7 Cl px 221 0.221476 8 Cl px
222 -0.221166 8 Cl py 226 0.175796 8 Cl pz
188 -0.172439 7 Cl pz 153 -0.161704 6 Cl pz
214 -0.160873 8 Cl pz 154 0.153271 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.374372D-01
MO Center= -1.6D-01, 4.7D-01, -6.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.380835 7 Cl pz 152 0.335779 6 Cl py
191 0.250099 7 Cl pz 179 -0.233199 7 Cl pz
155 0.219754 6 Cl py 143 -0.205164 6 Cl py
153 -0.178098 6 Cl pz 185 0.176990 7 Cl pz
149 0.155574 6 Cl py 222 0.146447 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.265405D-01
MO Center= 3.2D-01, 5.1D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.336479 7 Cl px 222 -0.281603 8 Cl py
151 -0.277392 6 Cl px 189 0.230140 7 Cl px
177 -0.205027 7 Cl px 152 0.193924 6 Cl py
225 -0.191601 8 Cl py 154 -0.189529 6 Cl px
223 -0.189049 8 Cl pz 213 0.171126 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.167412D-01
MO Center= -9.6D-01, -9.1D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367540 2 N py 35 0.317891 2 N py
192 0.251984 7 Cl s 157 -0.250622 6 Cl s
40 0.246507 2 N pz 66 -0.245151 3 O py
12 -0.243084 1 O py 36 0.213155 2 N pz
62 -0.211362 3 O py 8 -0.210272 1 O py
Vector 46 Occ=0.000000D+00 E=-8.676981D-02
MO Center= 1.3D-01, -4.6D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.083308 2 N s 227 -1.082014 8 Cl s
123 0.947600 5 C px 37 0.590602 2 N s
157 0.530157 6 Cl s 192 0.529331 7 Cl s
68 -0.386938 3 O s 228 0.307918 8 Cl px
91 -0.292636 4 O s 122 -0.271340 5 C s
Vector 47 Occ=0.000000D+00 E=-7.165511D-02
MO Center= 1.5D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.383085 5 C s 157 -1.671254 6 Cl s
192 -1.671111 7 Cl s 227 -1.131929 8 Cl s
118 0.871718 5 C s 125 -0.580063 5 C pz
194 0.504151 7 Cl py 124 0.451929 5 C py
114 0.442353 5 C s 228 0.415040 8 Cl px
Vector 48 Occ=0.000000D+00 E=-1.589697D-02
MO Center= -1.8D-01, 4.8D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.236722 6 Cl s 192 -1.238937 7 Cl s
124 0.799600 5 C py 194 0.576711 7 Cl py
125 0.537207 5 C pz 120 0.472279 5 C py
160 0.457592 6 Cl pz 158 0.415945 6 Cl px
121 0.317343 5 C pz 190 0.317428 7 Cl py
Vector 49 Occ=0.000000D+00 E=-1.239460D-02
MO Center= 3.8D-01, 6.5D-02, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.567771 5 C s 123 -1.514406 5 C px
227 1.496779 8 Cl s 157 -1.469770 6 Cl s
192 -1.467487 7 Cl s 194 0.711428 7 Cl py
95 -0.654658 4 O s 160 -0.643154 6 Cl pz
14 -0.569313 1 O s 228 -0.543995 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.102282D-02
MO Center= 7.2D-01, 2.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.456076 8 Cl s 123 -3.591204 5 C px
122 -3.406536 5 C s 41 -2.684214 2 N s
228 -1.503974 8 Cl px 157 -1.112554 6 Cl s
192 -1.112607 7 Cl s 68 1.005240 3 O s
14 0.993392 1 O s 125 0.906049 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.727341D-02
MO Center= 3.6D-01, -2.5D-02, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.923460 2 N s 14 -2.276819 1 O s
122 1.363960 5 C s 157 -1.068102 6 Cl s
192 -1.072941 7 Cl s 44 1.020809 2 N pz
68 -0.857234 3 O s 125 -0.849500 5 C pz
228 -0.787838 8 Cl px 124 0.701500 5 C py
Vector 52 Occ=0.000000D+00 E= 3.838230D-02
MO Center= -4.7D-02, 3.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.910721 6 Cl s 192 -1.908567 7 Cl s
124 1.413224 5 C py 194 1.234696 7 Cl py
125 0.950357 5 C pz 160 0.892610 6 Cl pz
159 0.731348 6 Cl py 158 0.668345 6 Cl px
195 0.426058 7 Cl pz 190 -0.346594 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.370575D-02
MO Center= -5.2D-02, 3.1D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.897579 5 C s 123 -2.760049 5 C px
157 -2.666287 6 Cl s 192 -2.666863 7 Cl s
14 2.395521 1 O s 227 2.213951 8 Cl s
41 -1.633118 2 N s 44 -1.488622 2 N pz
68 -1.382700 3 O s 194 1.338168 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.047509D-02
MO Center= -7.5D-02, -1.7D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.715642 5 C s 125 -3.071831 5 C pz
124 2.050534 5 C py 157 -1.846225 6 Cl s
192 -1.844853 7 Cl s 227 -1.806523 8 Cl s
14 1.715918 1 O s 44 -1.428570 2 N pz
195 1.313680 7 Cl pz 159 -1.277628 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.414621D-02
MO Center= 3.9D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.988825 5 C py 157 2.568513 6 Cl s
192 -2.578409 7 Cl s 125 2.003492 5 C pz
229 -0.939108 8 Cl py 158 0.762564 6 Cl px
193 -0.756464 7 Cl px 230 -0.631678 8 Cl pz
123 0.608116 5 C px 195 0.499271 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.523515D-02
MO Center= 4.9D-01, 5.3D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.891156 5 C s 157 -3.357599 6 Cl s
192 -3.349951 7 Cl s 123 -2.804866 5 C px
68 -2.247000 3 O s 42 -1.860206 2 N px
41 1.396181 2 N s 95 1.072044 4 O s
124 0.940722 5 C py 159 -0.780440 6 Cl py
Vector 57 Occ=0.000000D+00 E= 8.393673D-02
MO Center= -1.2D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.316817 5 C px 68 -2.801704 3 O s
227 -2.487305 8 Cl s 42 -2.354255 2 N px
95 1.551651 4 O s 14 1.291325 1 O s
41 1.222200 2 N s 228 1.176283 8 Cl px
125 -1.087047 5 C pz 43 0.990352 2 N py
Vector 58 Occ=0.000000D+00 E= 9.104782D-02
MO Center= 4.6D-01, 3.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.990811 6 Cl s 192 -1.990845 7 Cl s
124 1.380100 5 C py 125 0.925492 5 C pz
229 0.570756 8 Cl py 154 0.546972 6 Cl px
190 0.503696 7 Cl py 120 0.460581 5 C py
225 -0.438615 8 Cl py 158 -0.435293 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.764133D-02
MO Center= 1.6D-01, 6.9D-01, -1.1D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.479493 5 C s 227 -8.025593 8 Cl s
41 7.444285 2 N s 125 -4.754663 5 C pz
123 4.301248 5 C px 124 2.311645 5 C py
157 -2.123635 6 Cl s 192 -2.124488 7 Cl s
95 -1.899247 4 O s 14 -1.797401 1 O s
Vector 60 Occ=0.000000D+00 E= 1.090961D-01
MO Center= 3.0D-01, 1.8D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.928391 5 C s 157 -10.786835 6 Cl s
192 -10.785383 7 Cl s 123 -7.981686 5 C px
41 -3.841508 2 N s 194 3.577956 7 Cl py
160 -3.072085 6 Cl pz 124 2.408756 5 C py
44 2.096053 2 N pz 159 -1.715836 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.185401D-01
MO Center= 3.3D-01, 1.8D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.330839 5 C s 227 -11.156680 8 Cl s
157 -9.681248 6 Cl s 192 -9.690904 7 Cl s
125 -5.288499 5 C pz 228 3.643094 8 Cl px
124 3.310701 5 C py 95 -3.172083 4 O s
42 2.661729 2 N px 158 -2.558140 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.189595D-01
MO Center= 7.1D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.884931 8 Cl py 124 -1.703199 5 C py
157 -1.442288 6 Cl s 193 -1.438078 7 Cl px
192 1.424148 7 Cl s 230 1.264204 8 Cl pz
125 -1.150670 5 C pz 158 1.151869 6 Cl px
160 -0.983384 6 Cl pz 194 -0.770303 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.206190D-01
MO Center= -2.6D-01, 5.3D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.760976 5 C py 157 5.986648 6 Cl s
192 -5.984529 7 Cl s 125 4.542449 5 C pz
195 -1.885215 7 Cl pz 159 -1.683446 6 Cl py
160 1.522730 6 Cl pz 123 1.381100 5 C px
193 -1.378560 7 Cl px 158 1.270904 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.272038D-01
MO Center= -3.4D-01, -6.2D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.195830 5 C s 157 -10.233790 6 Cl s
192 -10.227072 7 Cl s 227 -7.323096 8 Cl s
68 -5.734532 3 O s 95 -4.045059 4 O s
14 3.858242 1 O s 44 -3.455547 2 N pz
43 2.773587 2 N py 123 -2.761121 5 C px
Vector 65 Occ=0.000000D+00 E= 1.360289D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.961638 6 Cl s 192 -5.971022 7 Cl s
124 4.777389 5 C py 125 3.205042 5 C pz
43 -1.722862 2 N py 158 1.669606 6 Cl px
194 1.646878 7 Cl py 193 -1.201167 7 Cl px
44 -1.159664 2 N pz 160 1.074768 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.457758D-01
MO Center= 3.3D-01, 1.6D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.962303 5 C s 157 -9.146254 6 Cl s
192 -9.144443 7 Cl s 227 -7.024714 8 Cl s
41 -4.182245 2 N s 42 -3.558791 2 N px
194 2.686002 7 Cl py 123 2.437783 5 C px
158 -2.311046 6 Cl px 68 -1.936592 3 O s
Vector 67 Occ=0.000000D+00 E= 1.611562D-01
MO Center= -1.1D+00, -3.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.179650 5 C px 227 -11.441747 8 Cl s
157 8.522797 6 Cl s 192 8.526010 7 Cl s
122 -7.779896 5 C s 125 -3.280578 5 C pz
95 2.956442 4 O s 160 2.907622 6 Cl pz
194 -2.832747 7 Cl py 41 2.746490 2 N s
Vector 68 Occ=0.000000D+00 E= 1.711549D-01
MO Center= -2.9D-01, 4.2D-02, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.423392 6 Cl s 192 -5.420189 7 Cl s
194 2.259030 7 Cl py 160 1.810431 6 Cl pz
124 1.328490 5 C py 158 1.153108 6 Cl px
159 0.925771 6 Cl py 125 0.895217 5 C pz
141 -0.757089 6 Cl s 176 0.756794 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.776019D-01
MO Center= 4.3D-01, -3.3D-03, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.285899 2 N s 122 -8.743572 5 C s
125 -6.002833 5 C pz 123 3.445557 5 C px
124 3.325334 5 C py 44 -1.806839 2 N pz
14 -1.748798 1 O s 230 1.740901 8 Cl pz
42 1.330509 2 N px 195 1.315799 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.948278D-01
MO Center= -3.2D-01, 1.2D-01, -7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 36.001422 5 C s 227 -16.351751 8 Cl s
157 -10.037618 6 Cl s 192 -10.037064 7 Cl s
125 -6.985957 5 C pz 228 4.350980 8 Cl px
124 4.274889 5 C py 41 -2.763956 2 N s
123 2.022245 5 C px 159 -2.010540 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.237083D-01
MO Center= -3.2D-02, -2.8D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.366462 5 C s 123 -22.735883 5 C px
157 -18.541999 6 Cl s 192 -18.536258 7 Cl s
227 15.754786 8 Cl s 41 -11.022765 2 N s
194 4.683533 7 Cl py 160 -4.034466 6 Cl pz
68 3.996740 3 O s 44 3.319738 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.409252D-01
MO Center= -9.5D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.289720 6 Cl s 192 -7.295764 7 Cl s
124 4.109003 5 C py 125 2.761149 5 C pz
194 2.159700 7 Cl py 160 2.013129 6 Cl pz
16 -1.378405 1 O py 70 1.089912 3 O py
17 -0.926063 1 O pz 43 0.865591 2 N py
Vector 73 Occ=0.000000D+00 E= 2.474134D-01
MO Center= -3.2D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.060880 5 C s 157 -18.592392 6 Cl s
192 -18.586025 7 Cl s 123 -14.093531 5 C px
41 -7.559119 2 N s 194 4.737493 7 Cl py
227 4.306211 8 Cl s 160 -3.910660 6 Cl pz
42 3.155725 2 N px 124 2.699198 5 C py
Vector 74 Occ=0.000000D+00 E= 2.528113D-01
MO Center= -3.7D-01, -7.2D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.652015 5 C s 227 -13.001877 8 Cl s
41 -9.240624 2 N s 123 6.629861 5 C px
42 -5.280320 2 N px 14 4.521190 1 O s
228 2.729197 8 Cl px 230 -2.047076 8 Cl pz
69 1.988007 3 O px 95 1.982920 4 O s
Vector 75 Occ=0.000000D+00 E= 2.530443D-01
MO Center= -5.5D-01, -5.6D-01, 9.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.922180 6 Cl s 124 5.791815 5 C py
192 -5.759995 7 Cl s 125 3.803750 5 C pz
43 -2.889653 2 N py 44 -1.838748 2 N pz
70 1.832283 3 O py 16 1.482807 1 O py
71 1.286469 3 O pz 194 1.217290 7 Cl py
Vector 76 Occ=0.000000D+00 E= 2.621090D-01
MO Center= -3.7D-01, -8.3D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.576405 8 Cl s 123 -10.190359 5 C px
122 -7.447036 5 C s 125 5.402272 5 C pz
44 -4.301671 2 N pz 228 -2.973640 8 Cl px
43 2.941004 2 N py 14 2.769198 1 O s
41 -2.159226 2 N s 68 -2.157960 3 O s
Vector 77 Occ=0.000000D+00 E= 2.723669D-01
MO Center= -4.0D-01, -4.7D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.963228 8 Cl s 123 -11.484942 5 C px
41 -7.684140 2 N s 122 -6.492600 5 C s
95 3.294864 4 O s 228 -2.905009 8 Cl px
14 2.793793 1 O s 125 2.528263 5 C pz
157 -2.329486 6 Cl s 192 -2.322203 7 Cl s
Vector 78 Occ=0.000000D+00 E= 2.958910D-01
MO Center= 8.4D-02, -6.5D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.120502 5 C py 157 6.425076 6 Cl s
192 -6.426890 7 Cl s 125 4.781470 5 C pz
97 -2.911437 4 O py 43 2.859477 2 N py
98 -1.955844 4 O pz 44 1.917863 2 N pz
70 -1.527775 3 O py 123 1.454459 5 C px
Vector 79 Occ=0.000000D+00 E= 3.009737D-01
MO Center= 2.8D-01, -3.0D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.589791 5 C s 41 -20.655921 2 N s
157 -17.409870 6 Cl s 192 -17.411278 7 Cl s
123 -9.821421 5 C px 68 5.548521 3 O s
44 4.958156 2 N pz 96 -4.376249 4 O px
194 4.321787 7 Cl py 160 -3.419945 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.125738D-01
MO Center= -3.4D-01, -8.8D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.587543 5 C s 157 -11.340283 6 Cl s
192 -11.327740 7 Cl s 123 -5.356240 5 C px
68 -5.255668 3 O s 41 4.853210 2 N s
14 -4.534172 1 O s 42 -3.655553 2 N px
95 -3.653164 4 O s 194 2.909420 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.325453D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.947256 5 C py 125 1.976956 5 C pz
194 -1.141466 7 Cl py 43 -1.002071 2 N py
190 0.962111 7 Cl py 229 -0.944818 8 Cl py
160 -0.877615 6 Cl pz 159 -0.846400 6 Cl py
97 -0.794406 4 O py 156 0.738393 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.341226D-01
MO Center= 3.0D-03, 7.2D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.778660 4 O s 42 -3.781803 2 N px
44 3.626086 2 N pz 227 -2.556597 8 Cl s
14 -2.395686 1 O s 228 1.845322 8 Cl px
43 -1.661946 2 N py 15 1.611306 1 O px
71 -1.618481 3 O pz 68 -1.346964 3 O s
Vector 83 Occ=0.000000D+00 E= 3.410563D-01
MO Center= -3.9D-01, -2.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.618746 5 C s 123 -12.916881 5 C px
227 11.254484 8 Cl s 68 -10.386909 3 O s
157 -8.710575 6 Cl s 192 -8.711126 7 Cl s
125 5.930489 5 C pz 42 -5.378864 2 N px
98 4.558898 4 O pz 95 -3.767389 4 O s
Vector 84 Occ=0.000000D+00 E= 3.656168D-01
MO Center= -2.7D-01, -3.7D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.314963 5 C s 157 -13.794125 6 Cl s
192 -13.797506 7 Cl s 123 -10.107555 5 C px
95 -9.427503 4 O s 14 6.974665 1 O s
41 -6.252102 2 N s 44 -3.713948 2 N pz
194 3.653280 7 Cl py 160 -3.394730 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.785450D-01
MO Center= -3.7D-01, 4.0D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.088675 6 Cl s 192 -1.076301 7 Cl s
155 0.942182 6 Cl py 190 0.870803 7 Cl py
195 -0.859792 7 Cl pz 191 0.773590 7 Cl pz
159 -0.736324 6 Cl py 154 0.552383 6 Cl px
124 0.531958 5 C py 43 0.501322 2 N py
Vector 86 Occ=0.000000D+00 E= 3.969870D-01
MO Center= -1.6D-01, -4.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.681870 8 Cl s 123 9.825368 5 C px
95 8.704317 4 O s 68 -7.710463 3 O s
42 -7.625657 2 N px 14 6.278608 1 O s
157 2.922527 6 Cl s 192 2.923868 7 Cl s
118 -2.859602 5 C s 125 -2.455697 5 C pz
Vector 87 Occ=0.000000D+00 E= 4.029536D-01
MO Center= -3.4D-01, 4.1D-01, -5.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.652813 5 C s 41 -6.530030 2 N s
157 -4.193212 6 Cl s 192 -4.190200 7 Cl s
123 -4.072935 5 C px 125 3.345244 5 C pz
227 3.003911 8 Cl s 95 2.694008 4 O s
42 -2.523827 2 N px 96 -2.097044 4 O px
Vector 88 Occ=0.000000D+00 E= 4.093793D-01
MO Center= 4.0D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.919627 5 C py 190 1.344214 7 Cl py
121 1.290439 5 C pz 154 1.123457 6 Cl px
43 1.109616 2 N py 156 0.955631 6 Cl pz
141 0.910857 6 Cl s 176 -0.909584 7 Cl s
124 -0.809450 5 C py 44 0.742400 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.207322D-01
MO Center= 1.3D+00, 3.6D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.515034 8 Cl s 123 -8.207503 5 C px
14 -4.107164 1 O s 41 -3.322639 2 N s
157 -2.929555 6 Cl s 192 -2.929139 7 Cl s
98 2.105685 4 O pz 125 2.026919 5 C pz
44 1.876580 2 N pz 230 1.802981 8 Cl pz
Vector 90 Occ=0.000000D+00 E= 4.238449D-01
MO Center= 2.1D-01, 4.2D-01, -7.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.979206 7 Cl px 43 0.946323 2 N py
225 0.903828 8 Cl py 124 -0.895704 5 C py
154 -0.795270 6 Cl px 193 -0.674580 7 Cl px
156 0.668052 6 Cl pz 44 0.641303 2 N pz
158 0.643079 6 Cl px 125 -0.604503 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.272019D-01
MO Center= 1.5D-02, 4.7D-01, -7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.626184 1 O s 227 4.040502 8 Cl s
44 -3.387042 2 N pz 95 -3.041817 4 O s
68 -3.021400 3 O s 122 -2.802086 5 C s
43 2.372541 2 N py 123 -2.276047 5 C px
121 1.751253 5 C pz 125 1.613143 5 C pz
Vector 92 Occ=0.000000D+00 E= 4.275099D-01
MO Center= 7.7D-01, 4.6D-01, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.264683 8 Cl py 229 -1.244456 8 Cl py
193 1.109695 7 Cl px 189 -0.950252 7 Cl px
158 -0.880611 6 Cl px 226 0.846241 8 Cl pz
154 0.833649 6 Cl px 230 -0.834545 8 Cl pz
160 0.658290 6 Cl pz 159 0.572357 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323833D-01
MO Center= 3.9D-01, 2.5D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.217229 8 Cl s 14 -8.274241 1 O s
123 -8.261615 5 C px 42 7.010808 2 N px
122 -6.569938 5 C s 68 6.459195 3 O s
95 -3.161777 4 O s 43 -2.588668 2 N py
224 -2.155349 8 Cl px 119 -2.105531 5 C px
Vector 94 Occ=0.000000D+00 E= 4.371622D-01
MO Center= -1.4D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.587889 5 C py 156 -1.341494 6 Cl pz
190 -1.121056 7 Cl py 195 -1.092993 7 Cl pz
191 1.082632 7 Cl pz 125 1.070181 5 C pz
159 -0.984958 6 Cl py 120 -0.907671 5 C py
155 0.737386 6 Cl py 160 0.724237 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.449682D-01
MO Center= 7.7D-01, 1.1D-01, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.696764 5 C s 157 -11.509175 6 Cl s
192 -11.512236 7 Cl s 95 -8.381205 4 O s
14 7.245456 1 O s 123 -5.695697 5 C px
227 -5.266642 8 Cl s 68 -4.282799 3 O s
44 -4.059205 2 N pz 43 3.105123 2 N py
Vector 96 Occ=0.000000D+00 E= 4.589471D-01
MO Center= 4.0D-01, 3.9D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.950898 2 N py 70 -0.788202 3 O py
44 0.631543 2 N pz 71 -0.528618 3 O pz
97 -0.508410 4 O py 238 0.418594 8 Cl d 0
225 0.382552 8 Cl py 204 0.357571 7 Cl d 1
157 -0.340848 6 Cl s 98 -0.338001 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.712364D-01
MO Center= -3.7D-01, -3.8D-01, 6.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.519276 5 C s 157 -12.618689 6 Cl s
192 -12.626777 7 Cl s 123 -10.879084 5 C px
14 9.203257 1 O s 68 -8.951934 3 O s
41 -6.883066 2 N s 227 6.521441 8 Cl s
95 -5.400170 4 O s 125 5.069901 5 C pz
Vector 98 Occ=0.000000D+00 E= 4.733566D-01
MO Center= 2.1D-01, 3.3D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.759819 5 C s 157 -10.023069 6 Cl s
192 -10.022137 7 Cl s 123 -5.977875 5 C px
14 -3.230000 1 O s 98 3.034141 4 O pz
124 2.883774 5 C py 227 2.820123 8 Cl s
125 -2.472218 5 C pz 194 1.994842 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.814626D-01
MO Center= 3.7D-01, 2.5D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.902880 5 C s 68 -7.025417 3 O s
157 -5.001084 6 Cl s 192 -5.005992 7 Cl s
14 4.783628 1 O s 44 -3.378809 2 N pz
95 -3.078898 4 O s 42 -3.006509 2 N px
43 2.883121 2 N py 227 -2.140996 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.823901D-01
MO Center= -1.4D-01, 5.5D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.632492 6 Cl pz 225 0.581112 8 Cl py
191 -0.541334 7 Cl pz 195 0.458883 7 Cl pz
203 0.434601 7 Cl d 0 190 0.393313 7 Cl py
226 0.391737 8 Cl pz 43 -0.367354 2 N py
189 0.351611 7 Cl px 159 0.349597 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.368939D-01
MO Center= -4.7D-01, 1.4D-01, -7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.591209 5 C px 68 5.090659 3 O s
227 -4.864507 8 Cl s 95 4.590714 4 O s
14 -4.243342 1 O s 122 -3.832369 5 C s
157 2.817303 6 Cl s 192 2.831161 7 Cl s
44 2.437143 2 N pz 69 1.970090 3 O px
Vector 102 Occ=0.000000D+00 E= 5.405790D-01
MO Center= -1.3D-01, 3.0D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.754022 5 C s 123 -13.470562 5 C px
157 -12.785533 6 Cl s 192 -12.789843 7 Cl s
41 -9.721090 2 N s 227 7.676310 8 Cl s
95 -6.410272 4 O s 194 3.071542 7 Cl py
98 2.797709 4 O pz 160 -2.783156 6 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.434284D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.861106 6 Cl s 192 -5.835573 7 Cl s
124 4.111011 5 C py 125 2.756598 5 C pz
120 1.655561 5 C py 160 1.335841 6 Cl pz
155 1.317541 6 Cl py 194 1.310519 7 Cl py
191 1.242021 7 Cl pz 121 1.109300 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.955193D-01
MO Center= 5.9D-01, -1.1D-01, -1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.396863 5 C s 41 -11.800343 2 N s
157 -6.463243 6 Cl s 192 -6.462314 7 Cl s
98 3.932591 4 O pz 68 3.664424 3 O s
96 -3.502419 4 O px 123 -3.413708 5 C px
42 -1.994219 2 N px 44 1.915825 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.386861D-01
MO Center= 3.8D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.120198 7 Cl px 225 -1.058037 8 Cl py
154 -0.892735 6 Cl px 193 -0.802372 7 Cl px
155 0.753605 6 Cl py 229 0.747115 8 Cl py
226 -0.710437 8 Cl pz 158 0.658066 6 Cl px
159 -0.507856 6 Cl py 230 0.501699 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.462774D-01
MO Center= -1.1D-01, 4.3D-01, -6.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.770670 6 Cl s 192 -3.775286 7 Cl s
190 1.067854 7 Cl py 120 1.049521 5 C py
124 1.044115 5 C py 194 0.975862 7 Cl py
154 0.861702 6 Cl px 160 0.843674 6 Cl pz
156 0.775671 6 Cl pz 121 0.704773 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.662293D-01
MO Center= 4.6D-01, 4.5D-01, -8.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.285807 5 C s 157 -11.720253 6 Cl s
192 -11.718440 7 Cl s 123 -9.100874 5 C px
227 6.785676 8 Cl s 41 -6.574481 2 N s
194 2.743174 7 Cl py 98 2.694581 4 O pz
95 -2.315207 4 O s 160 -2.212418 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.978226D-01
MO Center= 1.6D-02, 3.5D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.968534 5 C s 123 -9.189381 5 C px
227 8.501043 8 Cl s 41 -6.506403 2 N s
157 -6.350891 6 Cl s 192 -6.347733 7 Cl s
125 3.078482 5 C pz 98 1.794348 4 O pz
194 1.652586 7 Cl py 95 -1.592642 4 O s
Vector 109 Occ=0.000000D+00 E= 7.262426D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.313794 6 Cl s 192 -3.321303 7 Cl s
124 2.740988 5 C py 125 1.841202 5 C pz
39 1.637761 2 N py 40 1.098700 2 N pz
43 -1.037178 2 N py 158 0.728443 6 Cl px
44 -0.695273 2 N pz 35 -0.621527 2 N py
Vector 110 Occ=0.000000D+00 E= 7.358722D-01
MO Center= 4.6D-01, -9.1D-02, -3.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.127677 8 Cl s 123 -8.503624 5 C px
157 -4.508815 6 Cl s 192 -4.508641 7 Cl s
118 -2.907027 5 C s 14 -2.469335 1 O s
40 2.015611 2 N pz 228 -1.766007 8 Cl px
68 1.698997 3 O s 95 1.619849 4 O s
Vector 111 Occ=0.000000D+00 E= 8.148167D-01
MO Center= 2.2D-01, 1.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.576233 5 C py 121 1.730351 5 C pz
141 1.166966 6 Cl s 176 -1.166642 7 Cl s
124 -0.768511 5 C py 225 -0.693856 8 Cl py
191 -0.687060 7 Cl pz 155 -0.638348 6 Cl py
116 -0.609439 5 C py 157 -0.591455 6 Cl s
Vector 112 Occ=0.000000D+00 E= 8.370325D-01
MO Center= -7.3D-01, -4.0D-01, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.359442 2 N s 68 -5.265279 3 O s
123 4.158632 5 C px 227 -4.063302 8 Cl s
38 -2.969764 2 N px 125 -2.382344 5 C pz
14 -2.221193 1 O s 121 1.947955 5 C pz
118 1.892746 5 C s 122 -1.876821 5 C s
Vector 113 Occ=0.000000D+00 E= 8.627283D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.019490 6 Cl s 192 -4.031995 7 Cl s
124 2.324427 5 C py 125 1.554960 5 C pz
194 0.928412 7 Cl py 120 0.827139 5 C py
160 0.762398 6 Cl pz 97 -0.658758 4 O py
190 0.637566 7 Cl py 158 0.621705 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.794950D-01
MO Center= -5.1D-01, -4.6D-01, 8.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.403614 5 C s 41 -10.192462 2 N s
157 -7.386110 6 Cl s 192 -7.380738 7 Cl s
123 -6.266988 5 C px 37 3.931445 2 N s
44 3.121257 2 N pz 118 -2.912638 5 C s
95 2.670338 4 O s 42 -2.336020 2 N px
Vector 115 Occ=0.000000D+00 E= 9.029677D-01
MO Center= -2.1D-01, -1.4D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.429250 5 C s 95 -8.379457 4 O s
157 -7.239088 6 Cl s 192 -7.235596 7 Cl s
123 -4.651481 5 C px 121 4.464225 5 C pz
118 3.976286 5 C s 68 3.151220 3 O s
120 -3.107382 5 C py 91 -2.666210 4 O s
Vector 116 Occ=0.000000D+00 E= 9.109364D-01
MO Center= 1.8D-01, -3.5D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.762273 5 C s 118 -4.689286 5 C s
123 -4.556750 5 C px 37 4.138284 2 N s
10 -3.691584 1 O s 157 -3.609590 6 Cl s
192 -3.610466 7 Cl s 14 -3.401645 1 O s
119 -3.279446 5 C px 40 3.148524 2 N pz
Vector 117 Occ=0.000000D+00 E= 9.564142D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.457003 5 C s 95 -5.465201 4 O s
157 -2.670956 6 Cl s 192 -2.673633 7 Cl s
38 2.413304 2 N px 227 -1.916989 8 Cl s
64 1.898415 3 O s 14 1.851466 1 O s
123 -1.759615 5 C px 37 -1.692358 2 N s
Vector 118 Occ=0.000000D+00 E= 9.763200D-01
MO Center= 1.7D-01, -4.6D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.746835 5 C s 157 -5.679851 6 Cl s
192 -5.676330 7 Cl s 41 -3.285380 2 N s
123 -3.139805 5 C px 227 -1.936726 8 Cl s
95 -1.454235 4 O s 194 1.344352 7 Cl py
119 1.329478 5 C px 14 1.292321 1 O s
Vector 119 Occ=0.000000D+00 E= 1.001155D+00
MO Center= -1.1D+00, -7.7D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.465738 5 C py 157 1.344555 6 Cl s
192 -1.344908 7 Cl s 66 -1.121517 3 O py
12 1.025329 1 O py 125 0.983533 5 C pz
70 0.821708 3 O py 67 -0.752660 3 O pz
16 -0.705014 1 O py 13 0.689738 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.015766D+00
MO Center= 3.7D-02, -4.4D-01, 6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.013296 5 C py 125 1.353581 5 C pz
97 -1.303308 4 O py 157 1.187349 6 Cl s
192 -1.169299 7 Cl s 98 -0.869230 4 O pz
120 0.694469 5 C py 131 0.653133 5 C d -2
93 0.543699 4 O py 121 0.461348 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.026884D+00
MO Center= 1.3D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.049210 2 N s 122 -3.965952 5 C s
95 3.023337 4 O s 14 -2.865994 1 O s
157 2.532172 6 Cl s 192 2.538697 7 Cl s
10 -1.907217 1 O s 98 1.801109 4 O pz
96 -1.652079 4 O px 41 -1.617815 2 N s
Vector 122 Occ=0.000000D+00 E= 1.055703D+00
MO Center= -2.3D-01, -6.7D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.146288 1 O py 43 1.141134 2 N py
157 1.071554 6 Cl s 192 -1.074238 7 Cl s
16 -1.016853 1 O py 13 0.765689 1 O pz
44 0.764275 2 N pz 17 -0.684443 1 O pz
141 -0.661258 6 Cl s 176 0.662890 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.059491D+00
MO Center= -4.7D-01, -4.1D-01, 7.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.244088 5 C s 68 -6.336183 3 O s
37 6.168762 2 N s 157 -4.912217 6 Cl s
192 -4.915685 7 Cl s 118 4.705908 5 C s
95 -4.268797 4 O s 64 -3.646936 3 O s
42 -3.145588 2 N px 123 -3.145223 5 C px
Vector 124 Occ=0.000000D+00 E= 1.083290D+00
MO Center= -5.0D-01, -9.0D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.632491 2 N s 37 6.198795 2 N s
95 -5.375454 4 O s 118 5.053874 5 C s
68 -4.373941 3 O s 14 -2.585237 1 O s
122 -2.056945 5 C s 11 1.879168 1 O px
10 -1.847596 1 O s 44 -1.700283 2 N pz
Vector 125 Occ=0.000000D+00 E= 1.088006D+00
MO Center= -6.6D-01, -5.2D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.203298 2 N py 66 0.938944 3 O py
44 0.923640 2 N pz 70 -0.879606 3 O py
16 -0.854271 1 O py 124 -0.767284 5 C py
12 0.757653 1 O py 141 -0.691616 6 Cl s
39 -0.669343 2 N py 67 0.666218 3 O pz
Vector 126 Occ=0.000000D+00 E= 1.090687D+00
MO Center= -7.9D-01, -6.2D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.596800 5 C s 14 9.518253 1 O s
68 -8.616998 3 O s 157 -5.849557 6 Cl s
192 -5.839562 7 Cl s 38 -5.177062 2 N px
40 -4.950589 2 N pz 123 -4.774566 5 C px
10 4.731688 1 O s 64 -4.482319 3 O s
Vector 127 Occ=0.000000D+00 E= 1.106367D+00
MO Center= -6.7D-01, 1.4D-01, -8.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.657401 6 Cl s 192 -2.669500 7 Cl s
141 -1.693373 6 Cl s 176 1.696533 7 Cl s
140 1.448116 6 Cl s 175 -1.449126 7 Cl s
194 1.203075 7 Cl py 160 1.000964 6 Cl pz
124 0.900127 5 C py 190 -0.711699 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133206D+00
MO Center= -3.2D-01, -3.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.544889 5 C s 95 -4.953405 4 O s
118 4.670781 5 C s 157 -4.602656 6 Cl s
192 -4.602666 7 Cl s 37 4.095722 2 N s
121 2.875404 5 C pz 14 -2.793536 1 O s
91 -2.792398 4 O s 41 2.338505 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159171D+00
MO Center= -7.0D-01, -4.0D-01, 8.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.110228 8 Cl s 42 5.365857 2 N px
123 -5.277297 5 C px 95 -5.004598 4 O s
14 -4.558059 1 O s 118 4.428606 5 C s
122 -3.540643 5 C s 68 3.128716 3 O s
37 2.259410 2 N s 211 -2.262254 8 Cl s
Vector 130 Occ=0.000000D+00 E= 1.189720D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.709927 5 C py 157 2.436635 6 Cl s
192 -2.422555 7 Cl s 125 1.818840 5 C pz
93 1.775080 4 O py 97 -1.668410 4 O py
94 1.190896 4 O pz 43 1.176135 2 N py
98 -1.122403 4 O pz 44 0.790704 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204291D+00
MO Center= 7.1D-02, 5.1D-02, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.282235 5 C px 122 -6.279700 5 C s
227 -6.235332 8 Cl s 157 4.786910 6 Cl s
192 4.791708 7 Cl s 118 -4.761119 5 C s
95 2.917672 4 O s 41 2.819343 2 N s
14 -2.359927 1 O s 141 2.264779 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229544D+00
MO Center= 1.1D+00, -1.7D-01, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.149139 5 C s 41 -6.320884 2 N s
157 -5.115955 6 Cl s 192 -5.113140 7 Cl s
211 -4.611530 8 Cl s 123 -3.724235 5 C px
227 2.662512 8 Cl s 119 2.615598 5 C px
38 2.359893 2 N px 42 -2.196774 2 N px
Vector 133 Occ=0.000000D+00 E= 1.257579D+00
MO Center= -6.1D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.187617 6 Cl s 176 -4.185284 7 Cl s
120 4.125097 5 C py 121 2.773019 5 C pz
157 -2.559030 6 Cl s 192 2.563489 7 Cl s
124 -2.089469 5 C py 190 1.530581 7 Cl py
125 -1.405356 5 C pz 140 -1.282560 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281794D+00
MO Center= 2.4D-01, -6.5D-02, 2.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.388725 5 C s 211 3.523337 8 Cl s
95 -3.021790 4 O s 157 -2.629244 6 Cl s
192 -2.632461 7 Cl s 38 2.514039 2 N px
121 2.517322 5 C pz 119 -2.429149 5 C px
91 -2.167450 4 O s 118 -1.936386 5 C s
Vector 135 Occ=0.000000D+00 E= 1.309272D+00
MO Center= 6.9D-02, -8.5D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.254851 5 C s 157 -7.163510 6 Cl s
192 -7.163975 7 Cl s 14 6.432081 1 O s
41 -6.305835 2 N s 123 -5.006599 5 C px
68 -4.505915 3 O s 119 -3.846851 5 C px
141 -3.660634 6 Cl s 176 -3.661921 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.380897D+00
MO Center= -1.9D-01, -7.5D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.182720 5 C s 37 -4.040113 2 N s
118 3.596203 5 C s 121 2.830685 5 C pz
157 -2.737406 6 Cl s 192 -2.738918 7 Cl s
40 2.199883 2 N pz 98 2.168989 4 O pz
120 -2.122030 5 C py 94 1.722079 4 O pz
Vector 137 Occ=0.000000D+00 E= 1.448957D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.584804 3 O d 0 157 -0.518091 6 Cl s
23 0.515185 1 O d -2 192 0.493179 7 Cl s
26 -0.361395 1 O d 1 120 0.345296 5 C py
81 0.294067 3 O d 2 78 0.291644 3 O d -1
176 -0.262624 7 Cl s 141 0.258760 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.467156D+00
MO Center= -5.2D-01, -4.3D-01, 8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.762387 5 C s 41 -3.727681 2 N s
157 -3.716187 6 Cl s 192 -3.718431 7 Cl s
123 -2.782215 5 C px 10 1.842594 1 O s
119 -1.676426 5 C px 37 -1.508040 2 N s
68 1.157172 3 O s 64 -1.010008 3 O s
Vector 139 Occ=0.000000D+00 E= 1.492133D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.729844 5 C s 41 6.447164 2 N s
68 -5.169735 3 O s 14 -4.489831 1 O s
64 4.448430 3 O s 10 4.195352 1 O s
37 -3.982935 2 N s 95 3.158279 4 O s
157 2.001830 6 Cl s 192 2.004183 7 Cl s
Vector 140 Occ=0.000000D+00 E= 1.507292D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.347225 5 C py 157 1.251124 6 Cl s
192 -1.237986 7 Cl s 141 1.079218 6 Cl s
176 -1.078231 7 Cl s 124 1.022555 5 C py
121 0.902877 5 C pz 125 0.686104 5 C pz
190 0.587163 7 Cl py 97 -0.580428 4 O py
Vector 141 Occ=0.000000D+00 E= 1.605368D+00
MO Center= -4.5D-01, -8.5D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -4.595204 4 O s 68 4.492626 3 O s
14 -3.420420 1 O s 123 -3.339207 5 C px
42 3.102989 2 N px 122 2.690459 5 C s
227 2.649533 8 Cl s 91 2.360054 4 O s
157 -1.993133 6 Cl s 192 -1.993881 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.629096D+00
MO Center= -8.9D-01, -7.7D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.700389 1 O s 68 -6.871870 3 O s
122 6.789770 5 C s 95 -5.600125 4 O s
44 -3.714931 2 N pz 43 2.912872 2 N py
64 2.923189 3 O s 157 -2.543679 6 Cl s
192 -2.546143 7 Cl s 42 -2.046259 2 N px
Vector 143 Occ=0.000000D+00 E= 1.702419D+00
MO Center= -6.8D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.996629 3 O s 10 3.718115 1 O s
68 3.396732 3 O s 41 -2.905094 2 N s
40 -2.591890 2 N pz 38 -2.410009 2 N px
39 2.233547 2 N py 122 2.102719 5 C s
14 -1.823307 1 O s 44 1.670832 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.725022D+00
MO Center= -5.0D-01, -5.8D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.006682 1 O s 122 -3.719824 5 C s
64 -3.390118 3 O s 38 -3.231220 2 N px
40 -3.217223 2 N pz 39 2.822125 2 N py
37 -1.687002 2 N s 157 1.653835 6 Cl s
192 1.653772 7 Cl s 91 1.554344 4 O s
Vector 145 Occ=0.000000D+00 E= 1.799918D+00
MO Center= -5.3D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.898184 5 C s 91 -4.254087 4 O s
118 3.887771 5 C s 95 -3.329859 4 O s
37 -3.105884 2 N s 38 2.751614 2 N px
157 -2.726647 6 Cl s 192 -2.728930 7 Cl s
14 2.569535 1 O s 121 2.218399 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819294D+00
MO Center= 7.6D-02, -5.0D-01, 7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.065071 4 O py 120 -1.042502 5 C py
94 0.719200 4 O pz 121 -0.690211 5 C pz
124 0.676985 5 C py 133 -0.661639 5 C d 0
39 -0.552972 2 N py 192 -0.507723 7 Cl s
108 -0.494652 4 O d 2 157 0.481626 6 Cl s
Vector 147 Occ=0.000000D+00 E= 1.831740D+00
MO Center= -4.8D-01, -8.0D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.235789 5 C s 37 3.980115 2 N s
41 -3.548541 2 N s 157 -2.452007 6 Cl s
192 -2.442172 7 Cl s 10 -1.965087 1 O s
123 -1.844546 5 C px 14 1.635721 1 O s
64 -1.490222 3 O s 42 -1.335673 2 N px
Vector 148 Occ=0.000000D+00 E= 1.856937D+00
MO Center= -3.1D-01, -5.2D-01, 8.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.002884 5 C py 192 -0.947762 7 Cl s
157 0.940482 6 Cl s 39 0.772734 2 N py
106 -0.690223 4 O d 0 125 0.677481 5 C pz
133 -0.615862 5 C d 0 40 0.523264 2 N pz
66 -0.481997 3 O py 77 -0.480170 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.055733D+00
MO Center= -7.6D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.629791 2 N d 0 12 0.604075 1 O py
39 -0.600823 2 N py 50 0.583304 2 N d -2
124 -0.517804 5 C py 25 -0.493261 1 O d 0
79 0.492034 3 O d 0 157 -0.477672 6 Cl s
192 0.476218 7 Cl s 27 -0.464827 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.151722D+00
MO Center= 3.9D-01, -4.0D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.133553 5 C s 95 -2.715050 4 O s
94 2.587472 4 O pz 118 2.542033 5 C s
41 2.435600 2 N s 121 1.907050 5 C pz
157 -1.906866 6 Cl s 192 -1.906040 7 Cl s
38 -1.612386 2 N px 93 -1.591568 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226493D+00
MO Center= 1.1D+00, 3.5D-01, -8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.366272 8 Cl py 219 1.256971 8 Cl py
225 0.932689 8 Cl py 223 -0.917088 8 Cl pz
220 0.843717 8 Cl pz 151 -0.789982 6 Cl px
186 0.750050 7 Cl px 148 0.699947 6 Cl px
183 -0.674864 7 Cl px 226 0.626082 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.227419D+00
MO Center= -4.2D-01, 5.0D-01, -6.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.341463 6 Cl py 149 -1.208553 6 Cl py
188 1.073736 7 Cl pz 185 -0.978263 7 Cl pz
155 -0.878503 6 Cl py 186 0.780812 7 Cl px
183 -0.734679 7 Cl px 191 -0.712236 7 Cl pz
189 -0.589356 7 Cl px 159 0.502898 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241635D+00
MO Center= 4.4D-01, 2.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.868490 5 C s 41 -2.958067 2 N s
37 2.702411 2 N s 91 -2.586733 4 O s
157 -2.330327 6 Cl s 192 -2.331422 7 Cl s
227 -2.060713 8 Cl s 68 1.721140 3 O s
38 1.561466 2 N px 92 1.442123 4 O px
Vector 154 Occ=0.000000D+00 E= 2.257657D+00
MO Center= -6.6D-01, -5.0D-01, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.768040 2 N d 0 54 0.761927 2 N d 2
25 0.694035 1 O d 0 53 -0.656708 2 N d 1
50 0.651523 2 N d -2 77 0.651555 3 O d -2
66 0.617135 3 O py 12 -0.575498 1 O py
80 -0.500706 3 O d 1 67 0.413540 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.260922D+00
MO Center= 3.3D-01, 2.7D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.246138 4 O s 37 -1.485517 2 N s
95 1.021970 4 O s 14 -0.990214 1 O s
118 -0.920250 5 C s 188 -0.900620 7 Cl pz
223 -0.882431 8 Cl pz 92 -0.836360 4 O px
185 0.830740 7 Cl pz 220 0.795712 8 Cl pz
Vector 156 Occ=0.000000D+00 E= 2.267076D+00
MO Center= 3.9D-01, 7.9D-02, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.311944 5 C s 91 -3.958653 4 O s
157 -3.917942 6 Cl s 192 -3.918963 7 Cl s
37 3.235997 2 N s 123 -2.617483 5 C px
95 -2.268242 4 O s 118 1.978625 5 C s
92 1.566211 4 O px 121 1.525628 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279627D+00
MO Center= 5.9D-01, 4.1D-01, -7.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.717898 6 Cl px 222 -0.686167 8 Cl py
186 -0.664184 7 Cl px 148 -0.642960 6 Cl px
219 0.630669 8 Cl py 183 0.599603 7 Cl px
223 -0.460220 8 Cl pz 220 0.422999 8 Cl pz
231 0.362345 8 Cl d -2 165 0.358697 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.306025D+00
MO Center= -2.1D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.170359 5 C s 37 2.633677 2 N s
227 -2.539580 8 Cl s 91 -2.097361 4 O s
123 1.832527 5 C px 64 -1.630751 3 O s
118 1.129342 5 C s 125 -0.977107 5 C pz
186 0.851286 7 Cl px 10 -0.792770 1 O s
Vector 159 Occ=0.000000D+00 E= 2.344772D+00
MO Center= 7.1D-01, 4.3D-01, -8.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.607089 8 Cl d 0 199 0.432125 7 Cl d 1
238 -0.402931 8 Cl d 0 164 -0.383656 6 Cl d 1
192 -0.349028 7 Cl s 157 0.344934 6 Cl s
235 0.346571 8 Cl d 2 232 0.287787 8 Cl d -1
196 0.286290 7 Cl d -2 204 -0.279112 7 Cl d 1
Vector 160 Occ=0.000000D+00 E= 2.348779D+00
MO Center= -2.8D-01, 5.9D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.991727 6 Cl pz 187 0.945341 7 Cl py
150 -0.791101 6 Cl pz 120 0.778399 5 C py
184 -0.739408 7 Cl py 121 0.523320 5 C pz
141 0.509259 6 Cl s 176 -0.509241 7 Cl s
156 -0.444878 6 Cl pz 161 0.442907 6 Cl d -2
Vector 161 Occ=0.000000D+00 E= 2.354956D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.375667 5 C s 123 -1.508781 5 C px
157 -1.446141 6 Cl s 192 -1.445645 7 Cl s
64 -1.169648 3 O s 37 1.001855 2 N s
227 0.872346 8 Cl s 232 -0.712481 8 Cl d -1
65 -0.594867 3 O px 38 -0.561449 2 N px
Vector 162 Occ=0.000000D+00 E= 2.366500D+00
MO Center= 2.6D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.614537 5 C s 38 -1.101005 2 N px
227 -1.105297 8 Cl s 64 -0.993678 3 O s
94 0.890800 4 O pz 95 -0.865711 4 O s
188 -0.817216 7 Cl pz 152 0.761568 6 Cl py
157 -0.744647 6 Cl s 192 -0.746915 7 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368718D+00
MO Center= -8.8D-02, 5.3D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.089527 6 Cl pz 157 -1.053859 6 Cl s
192 1.051150 7 Cl s 187 1.037229 7 Cl py
150 -0.838333 6 Cl pz 184 -0.763732 7 Cl py
124 -0.758704 5 C py 120 0.626930 5 C py
141 0.545640 6 Cl s 176 -0.545365 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382723D+00
MO Center= 3.5D-02, 1.3D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.765820 5 C s 41 -2.172105 2 N s
64 2.138927 3 O s 37 -2.036738 2 N s
157 -1.966946 6 Cl s 192 -1.970225 7 Cl s
123 -1.622485 5 C px 38 1.477163 2 N px
10 1.310179 1 O s 95 -1.225436 4 O s
Vector 165 Occ=0.000000D+00 E= 2.408625D+00
MO Center= 2.7D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.082355 6 Cl s 192 -1.073513 7 Cl s
124 0.896508 5 C py 188 -0.763782 7 Cl pz
152 -0.728322 6 Cl py 151 -0.620929 6 Cl px
125 0.601793 5 C pz 185 0.595698 7 Cl pz
149 0.536332 6 Cl py 141 -0.492843 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.441302D+00
MO Center= -2.4D-01, 2.1D-01, -2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.068985 5 C s 157 -6.634075 6 Cl s
192 -6.635177 7 Cl s 123 -5.602134 5 C px
41 -5.195736 2 N s 37 4.213816 2 N s
64 -2.804265 3 O s 227 2.328150 8 Cl s
95 -2.195531 4 O s 91 -1.721366 4 O s
Vector 167 Occ=0.000000D+00 E= 2.464108D+00
MO Center= 4.0D-01, 3.3D-01, -6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.020249 8 Cl s 123 -4.036337 5 C px
41 -3.237401 2 N s 91 -2.512547 4 O s
95 -1.888122 4 O s 118 1.779533 5 C s
125 1.747829 5 C pz 10 1.230659 1 O s
40 -1.214076 2 N pz 68 1.089613 3 O s
Vector 168 Occ=0.000000D+00 E= 2.485108D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.610978 5 C d 0 163 -0.589621 6 Cl d 0
222 0.578602 8 Cl py 151 -0.573040 6 Cl px
168 0.568349 6 Cl d 0 197 -0.555512 7 Cl d -1
202 0.549121 7 Cl d -1 186 0.506731 7 Cl px
124 -0.483940 5 C py 219 -0.452549 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.493234D+00
MO Center= -2.8D-01, -1.8D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.179324 5 C s 10 -3.468458 1 O s
68 3.367779 3 O s 64 3.008676 3 O s
38 2.618306 2 N px 14 -2.393387 1 O s
41 -2.294861 2 N s 157 -2.051444 6 Cl s
192 -2.050758 7 Cl s 40 2.013409 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.513812D+00
MO Center= -4.1D-01, -3.6D-01, 6.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.567675 2 N s 122 5.043396 5 C s
10 -4.391803 1 O s 64 -4.030527 3 O s
65 -2.392624 3 O px 13 2.270395 1 O pz
123 -1.954024 5 C px 157 -1.852308 6 Cl s
192 -1.851733 7 Cl s 41 -1.760188 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529472D+00
MO Center= 4.8D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.525970 8 Cl d -2 165 0.499962 6 Cl d 2
189 0.481771 7 Cl px 236 0.442159 8 Cl d -2
154 -0.419284 6 Cl px 196 0.417668 7 Cl d -2
170 -0.408891 6 Cl d 2 225 -0.405264 8 Cl py
186 -0.388992 7 Cl px 234 0.362850 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552292D+00
MO Center= 9.5D-01, 1.0D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.982963 2 N s 10 -2.954507 1 O s
227 -2.419238 8 Cl s 38 1.836456 2 N px
123 1.437008 5 C px 157 1.439313 6 Cl s
192 1.438860 7 Cl s 13 1.271609 1 O pz
92 0.970831 4 O px 12 -0.925819 1 O py
Vector 173 Occ=0.000000D+00 E= 2.557384D+00
MO Center= -1.8D-01, 5.9D-01, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.710776 6 Cl s 192 -1.712144 7 Cl s
124 0.759875 5 C py 190 0.730389 7 Cl py
167 0.559429 6 Cl d -1 155 0.552207 6 Cl py
162 -0.550153 6 Cl d -1 205 0.552346 7 Cl d 2
125 0.510375 5 C pz 200 -0.501577 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.569725D+00
MO Center= 6.9D-01, 2.0D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.475084 2 N s 227 2.966417 8 Cl s
10 -2.830750 1 O s 123 -2.335566 5 C px
157 -1.478835 6 Cl s 192 -1.477336 7 Cl s
14 -1.432364 1 O s 13 1.383437 1 O pz
40 1.154590 2 N pz 95 -1.099743 4 O s
Vector 175 Occ=0.000000D+00 E= 2.622480D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.820713 5 C s 64 4.495196 3 O s
10 -3.631742 1 O s 68 2.968821 3 O s
65 2.903304 3 O px 38 2.835216 2 N px
40 2.795658 2 N pz 14 -2.543280 1 O s
39 -2.457179 2 N py 157 2.031236 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.642878D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.701570 5 C py 121 1.817567 5 C pz
141 1.581004 6 Cl s 176 -1.580039 7 Cl s
116 -0.773734 5 C py 187 0.722417 7 Cl py
151 0.643280 6 Cl px 112 0.583218 5 C py
119 0.555172 5 C px 157 0.538014 6 Cl s
Vector 177 Occ=0.000000D+00 E= 2.659116D+00
MO Center= -2.0D-01, 1.7D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.658962 5 C s 157 -2.958382 6 Cl s
192 -2.956924 7 Cl s 41 -2.807449 2 N s
118 2.560592 5 C s 64 -2.306621 3 O s
123 -2.047032 5 C px 121 1.948021 5 C pz
38 -1.718924 2 N px 91 -1.680247 4 O s
Vector 178 Occ=0.000000D+00 E= 2.704590D+00
MO Center= -6.8D-01, -5.3D-01, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.341132 5 C s 227 -2.186467 8 Cl s
68 -1.754981 3 O s 37 -1.694683 2 N s
10 1.458701 1 O s 42 -1.390606 2 N px
53 -1.390818 2 N d 1 121 1.385750 5 C pz
11 -1.228726 1 O px 157 -1.215986 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.798369D+00
MO Center= 7.0D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.437519 5 C s 119 -3.830118 5 C px
211 2.407131 8 Cl s 157 -1.513710 6 Cl s
192 -1.514239 7 Cl s 121 1.401344 5 C pz
221 -1.338610 8 Cl px 227 -1.303520 8 Cl s
115 1.175459 5 C px 91 -1.076382 4 O s
Vector 180 Occ=0.000000D+00 E= 2.936507D+00
MO Center= 1.7D-01, 2.2D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.752566 5 C s 91 -3.507236 4 O s
37 2.441177 2 N s 141 -2.042732 6 Cl s
176 -2.042613 7 Cl s 94 1.764217 4 O pz
95 -1.741224 4 O s 64 -1.637178 3 O s
68 -1.497026 3 O s 187 1.409301 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.258060D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.815730 6 Cl s 176 -2.808382 7 Cl s
120 2.480708 5 C py 187 1.941000 7 Cl py
121 1.695161 5 C pz 153 1.498614 6 Cl pz
116 1.461324 5 C py 151 1.328111 6 Cl px
117 0.999270 5 C pz 184 -0.920144 7 Cl py
Vector 182 Occ=0.000000D+00 E= 3.259346D+00
MO Center= 4.4D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.602116 5 C s 91 -4.573494 4 O s
121 3.152098 5 C pz 95 -2.989617 4 O s
227 -2.159148 8 Cl s 94 2.038086 4 O pz
120 -1.970397 5 C py 117 1.920930 5 C pz
211 1.926764 8 Cl s 118 1.844514 5 C s
Vector 183 Occ=0.000000D+00 E= 3.333072D+00
MO Center= 3.9D-01, 1.9D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.368476 5 C px 211 -3.114080 8 Cl s
141 2.128760 6 Cl s 176 2.127769 7 Cl s
221 2.092115 8 Cl px 122 -1.882834 5 C s
115 1.647074 5 C px 187 -1.493506 7 Cl py
153 1.202267 6 Cl pz 95 -1.136891 4 O s
Vector 184 Occ=0.000000D+00 E= 3.406813D+00
MO Center= 3.1D-01, 1.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.886635 5 C d 0 128 -0.782312 5 C d 0
131 -0.730232 5 C d -2 126 0.674715 5 C d -2
132 0.508523 5 C d -1 127 -0.453147 5 C d -1
93 -0.373059 4 O py 222 0.299760 8 Cl py
168 0.295775 6 Cl d 0 134 0.282138 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.448417D+00
MO Center= 2.8D-01, 1.9D-01, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.919403 1 O s 129 0.881907 5 C d 1
134 -0.757492 5 C d 1 131 -0.741608 5 C d -2
119 0.719917 5 C px 40 -0.698837 2 N pz
38 -0.688239 2 N px 126 0.666505 5 C d -2
91 -0.654129 4 O s 39 0.610163 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473706D+00
MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.598970 5 C d -2 130 0.577216 5 C d 2
129 -0.552266 5 C d 1 128 0.511199 5 C d 0
135 -0.461896 5 C d 2 133 -0.442590 5 C d 0
116 -0.428094 5 C py 131 -0.430152 5 C d -2
134 0.416258 5 C d 1 184 0.332730 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.520108D+00
MO Center= 3.7D-01, 1.4D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.638100 5 C s 41 -1.168552 2 N s
135 -0.983952 5 C d 2 130 0.967560 5 C d 2
119 -0.943834 5 C px 132 0.671014 5 C d -1
92 0.653633 4 O px 38 0.641400 2 N px
211 0.608301 8 Cl s 94 -0.586168 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619065D+00
MO Center= 3.7D-01, -6.4D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.815802 4 O s 94 -1.657926 4 O pz
117 -1.532747 5 C pz 41 -1.370231 2 N s
93 1.155520 4 O py 116 1.026161 5 C py
37 -0.976595 2 N s 95 0.976498 4 O s
127 0.873251 5 C d -1 118 -0.862963 5 C s
Vector 189 Occ=0.000000D+00 E= 3.680397D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.365109 2 N py 31 -1.025166 2 N py
36 0.916477 2 N pz 124 -0.890550 5 C py
157 -0.730700 6 Cl s 192 0.734076 7 Cl s
32 -0.688281 2 N pz 39 -0.670526 2 N py
125 -0.598088 5 C pz 40 -0.450156 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.146552D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.310766 5 C s 91 -1.994862 4 O s
34 1.756734 2 N px 64 1.573841 3 O s
92 1.461575 4 O px 96 -1.172670 4 O px
227 -1.092092 8 Cl s 30 -1.034654 2 N px
36 -1.008247 2 N pz 98 0.926402 4 O pz
Vector 191 Occ=0.000000D+00 E= 4.349984D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.096757 5 C s 157 -1.894524 6 Cl s
192 -1.895340 7 Cl s 123 -1.616446 5 C px
36 -1.542175 2 N pz 10 1.470145 1 O s
64 -1.450189 3 O s 68 -1.344583 3 O s
14 1.336590 1 O s 35 1.282833 2 N py
Vector 192 Occ=0.000000D+00 E= 4.608625D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.310970 2 N s 10 -1.383026 1 O s
95 1.318673 4 O s 227 -1.270249 8 Cl s
64 -1.144933 3 O s 123 1.060163 5 C px
51 -0.955009 2 N d -1 41 -0.850831 2 N s
42 -0.789854 2 N px 46 0.740209 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.618094D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.832678 2 N d 0 52 -0.688487 2 N d 0
49 0.542932 2 N d 2 54 -0.489135 2 N d 2
8 0.415206 1 O py 120 -0.375118 5 C py
46 0.371860 2 N d -1 141 -0.313143 6 Cl s
176 0.313667 7 Cl s 4 -0.298435 1 O py
Vector 194 Occ=0.000000D+00 E= 4.655631D+00
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.884356 2 N d -2 50 -0.674798 2 N d -2
48 -0.550063 2 N d 1 53 0.441321 2 N d 1
157 -0.388286 6 Cl s 192 0.388776 7 Cl s
120 -0.352016 5 C py 62 -0.339590 3 O py
47 -0.265983 2 N d 0 93 0.261292 4 O py
Vector 195 Occ=0.000000D+00 E= 4.825989D+00
MO Center= -8.9D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.673074 5 C s 14 1.303649 1 O s
227 -1.264142 8 Cl s 10 -1.255780 1 O s
68 -1.187543 3 O s 64 1.040670 3 O s
157 -1.040355 6 Cl s 192 -1.040754 7 Cl s
95 -0.993689 4 O s 52 0.817867 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.905898D+00
MO Center= -7.3D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.705281 2 N s 41 -1.351991 2 N s
91 -1.328186 4 O s 92 1.277901 4 O px
122 1.233620 5 C s 68 0.965931 3 O s
53 0.943075 2 N d 1 38 0.886099 2 N px
95 -0.829116 4 O s 48 -0.749505 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950283D+00
MO Center= -8.6D-01, -7.9D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.962497 5 C py 62 0.854016 3 O py
157 0.828218 6 Cl s 192 -0.828700 7 Cl s
58 -0.689352 3 O py 8 0.679814 1 O py
89 -0.677081 4 O py 125 0.646235 5 C pz
66 -0.631788 3 O py 63 0.573592 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.969808D+00
MO Center= -8.6D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004936 1 O py 4 -0.820145 1 O py
157 -0.751793 6 Cl s 192 0.750611 7 Cl s
9 0.675059 1 O pz 12 -0.664787 1 O py
62 -0.628037 3 O py 124 -0.579433 5 C py
5 -0.550862 1 O pz 58 0.517521 3 O py
Vector 199 Occ=0.000000D+00 E= 5.019051D+00
MO Center= -1.3D-01, -6.0D-01, 9.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.300639 5 C py 89 -1.153445 4 O py
157 1.117851 6 Cl s 192 -1.118811 7 Cl s
93 0.962312 4 O py 85 0.889980 4 O py
125 0.873375 5 C pz 90 -0.774387 4 O pz
97 -0.735194 4 O py 62 -0.655255 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130615D+00
MO Center= -5.0D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.592136 3 O s 7 1.328458 1 O px
122 1.284163 5 C s 38 1.098039 2 N px
10 -1.019061 1 O s 3 -0.923732 1 O px
54 -0.822002 2 N d 2 52 0.756824 2 N d 0
40 0.713398 2 N pz 39 -0.703636 2 N py
Vector 201 Occ=0.000000D+00 E= 5.145339D+00
MO Center= -1.3D+00, -5.8D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.254754 5 C s 42 -1.937502 2 N px
157 -1.912308 6 Cl s 192 -1.911915 7 Cl s
227 -1.589858 8 Cl s 41 -1.442411 2 N s
68 -1.340471 3 O s 63 -1.123020 3 O pz
10 1.088202 1 O s 14 1.001748 1 O s
Vector 202 Occ=0.000000D+00 E= 5.277926D+00
MO Center= -7.3D-04, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.217127 5 C s 41 -1.660339 2 N s
91 1.638617 4 O s 157 -1.584786 6 Cl s
192 -1.584578 7 Cl s 64 -1.455665 3 O s
88 -1.282032 4 O px 37 1.122522 2 N s
38 -1.114748 2 N px 53 -1.061888 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.580348D+00
MO Center= 1.3D-01, -5.9D-01, 8.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.376543 4 O pz 95 1.029271 4 O s
10 -0.960569 1 O s 86 -0.932478 4 O pz
41 -0.878480 2 N s 53 -0.835328 2 N d 1
89 -0.788852 4 O py 40 0.703589 2 N pz
88 -0.660227 4 O px 42 -0.553537 2 N px
Vector 204 Occ=0.000000D+00 E= 5.900242D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.047771 2 N s 122 2.685298 5 C s
10 -2.243559 1 O s 64 -2.059621 3 O s
61 -1.253540 3 O px 41 -1.183883 2 N s
9 1.047045 1 O pz 95 -1.033679 4 O s
34 -0.810046 2 N px 57 0.767907 3 O px
Vector 205 Occ=0.000000D+00 E= 6.262302D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.559292 1 O s 64 -3.333100 3 O s
36 -1.743006 2 N pz 34 -1.657791 2 N px
38 -1.541466 2 N px 35 1.509616 2 N py
40 -1.419076 2 N pz 39 1.268345 2 N py
122 -1.271312 5 C s 9 -1.225965 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.642906D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.704769 1 O d -2 74 0.544589 3 O d 0
21 -0.464754 1 O d 1 23 -0.342324 1 O d -2
76 0.278208 3 O d 2 73 0.269263 3 O d -1
79 -0.259084 3 O d 0 22 0.230107 1 O d 2
26 0.224477 1 O d 1 19 -0.152398 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.656784D+00
MO Center= -1.1D+00, -8.0D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.535080 3 O d 0 72 -0.489890 3 O d -2
18 -0.450656 1 O d -2 157 0.423031 6 Cl s
192 -0.421480 7 Cl s 99 -0.352488 4 O d -2
73 0.314192 3 O d -1 20 0.305647 1 O d 0
124 0.304253 5 C py 79 -0.268712 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.720231D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.689931 5 C s 64 -1.383100 3 O s
10 1.277179 1 O s 41 -1.151655 2 N s
38 -0.922534 2 N px 22 0.853920 1 O d 2
40 -0.831558 2 N pz 123 -0.814224 5 C px
157 -0.792395 6 Cl s 192 -0.792419 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.746143D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.173604 5 C s 157 -1.944930 6 Cl s
192 -1.945125 7 Cl s 123 -1.834714 5 C px
41 -1.762870 2 N s 10 -0.887517 1 O s
73 -0.822333 3 O d -1 37 0.801072 2 N s
227 0.777636 8 Cl s 91 -0.758087 4 O s
Vector 210 Occ=0.000000D+00 E= 6.819380D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.535951 4 O d -2 120 -0.470669 5 C py
102 -0.423660 4 O d 1 20 0.412711 1 O d 0
141 -0.371068 6 Cl s 176 0.371438 7 Cl s
103 0.345726 4 O d 2 76 0.332035 3 O d 2
104 -0.330431 4 O d -2 74 0.315661 3 O d 0
Vector 211 Occ=0.000000D+00 E= 6.857252D+00
MO Center= -3.4D-01, -6.9D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.624930 4 O d -2 72 -0.486754 3 O d -2
101 -0.438000 4 O d 0 104 -0.393130 4 O d -2
77 0.332788 3 O d -2 102 -0.324721 4 O d 1
75 0.305731 3 O d 1 20 -0.302980 1 O d 0
100 -0.289520 4 O d -1 106 0.286715 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.871581D+00
MO Center= -4.9D-01, -7.2D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.906152 5 C s 95 -1.552341 4 O s
157 -1.229632 6 Cl s 192 -1.228558 7 Cl s
123 -1.007063 5 C px 37 0.860894 2 N s
118 0.761637 5 C s 91 -0.676034 4 O s
41 -0.656170 2 N s 10 -0.616849 1 O s
Vector 213 Occ=0.000000D+00 E= 6.888886D+00
MO Center= -8.9D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668750 1 O d 0 22 0.497643 1 O d 2
25 -0.476600 1 O d 0 39 -0.404705 2 N py
192 0.366709 7 Cl s 157 -0.364108 6 Cl s
27 -0.353241 1 O d 2 76 -0.332678 3 O d 2
124 -0.330392 5 C py 74 -0.323951 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969719D+00
MO Center= -6.1D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.775310 4 O d 0 120 -0.569402 5 C py
106 -0.551413 4 O d 0 103 0.500298 4 O d 2
121 -0.382119 5 C pz 72 -0.369064 3 O d -2
108 -0.352631 4 O d 2 100 0.348484 4 O d -1
141 -0.333886 6 Cl s 176 0.333787 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.997143D+00
MO Center= -3.1D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.784190 5 C s 95 -1.372565 4 O s
157 -1.155570 6 Cl s 192 -1.155556 7 Cl s
64 -0.894997 3 O s 123 -0.799400 5 C px
118 0.693244 5 C s 38 -0.651948 2 N px
91 -0.648037 4 O s 10 0.615414 1 O s
Vector 216 Occ=0.000000D+00 E= 7.072568D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.663153 5 C s 37 2.298063 2 N s
95 -2.302497 4 O s 157 -1.735319 6 Cl s
192 -1.736128 7 Cl s 118 1.704835 5 C s
91 -1.536850 4 O s 123 -1.013141 5 C px
121 0.815475 5 C pz 38 0.732893 2 N px
Vector 217 Occ=0.000000D+00 E= 7.192480D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.245784 2 N s 14 -2.895774 1 O s
10 -2.141298 1 O s 122 -1.455118 5 C s
40 1.362516 2 N pz 13 1.309164 1 O pz
64 -1.129893 3 O s 44 1.012979 2 N pz
12 -1.006294 1 O py 41 0.948826 2 N s
Vector 218 Occ=0.000000D+00 E= 7.200374D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.467172 3 O s 122 -2.697592 5 C s
37 -2.507622 2 N s 64 2.223054 3 O s
14 -1.956025 1 O s 38 1.890044 2 N px
65 1.563536 3 O px 157 1.150433 6 Cl s
192 1.150236 7 Cl s 42 1.134111 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278955D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.470931 5 C s 37 1.432965 2 N s
91 -1.379470 4 O s 122 1.120465 5 C s
14 -1.023947 1 O s 95 -1.007790 4 O s
123 -0.896776 5 C px 119 0.744333 5 C px
10 -0.717360 1 O s 68 0.700067 3 O s
Vector 220 Occ=0.000000D+00 E= 7.410874D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.614499 5 C s 94 1.526079 4 O pz
37 -1.396797 2 N s 41 1.311298 2 N s
95 -1.087778 4 O s 93 -0.884489 4 O py
121 0.774616 5 C pz 107 0.734955 4 O d 1
108 0.719789 4 O d 2 102 -0.695275 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.744710D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264349 6 Cl s 174 -2.264222 7 Cl s
138 -1.893804 6 Cl s 173 1.893697 7 Cl s
140 -1.481327 6 Cl s 175 1.481249 7 Cl s
157 -1.406123 6 Cl s 192 1.405918 7 Cl s
141 1.307532 6 Cl s 176 -1.307486 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.760684D+00
MO Center= 2.0D+00, 2.4D-01, -9.8D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.210144 8 Cl s 227 -3.004174 8 Cl s
123 2.845147 5 C px 208 -2.679596 8 Cl s
122 -2.565658 5 C s 157 2.229053 6 Cl s
192 2.229015 7 Cl s 210 -2.131768 8 Cl s
211 1.947321 8 Cl s 41 1.530910 2 N s
Vector 223 Occ=0.000000D+00 E= 9.779000D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.117220 5 C s 41 -2.777304 2 N s
123 -2.592776 5 C px 139 -2.278644 6 Cl s
174 -2.278771 7 Cl s 157 -2.255611 6 Cl s
192 -2.255631 7 Cl s 138 1.897463 6 Cl s
173 1.897568 7 Cl s 141 -1.598503 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350728D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.213353 5 C s 109 2.029075 5 C s
122 1.424325 5 C s 114 0.735430 5 C s
118 -0.602658 5 C s 157 -0.558497 6 Cl s
192 -0.558421 7 Cl s 91 -0.551445 4 O s
94 0.358265 4 O pz 41 -0.349820 2 N s
Vector 225 Occ=0.000000D+00 E= 2.583433D+01
MO Center= -3.7D-01, 6.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.249299 6 Cl py 143 2.228358 6 Cl py
182 1.898126 7 Cl pz 179 1.880458 7 Cl pz
149 -1.586867 6 Cl py 180 1.377335 7 Cl px
177 1.364512 7 Cl px 185 -1.339124 7 Cl pz
183 -0.971555 7 Cl px 152 0.841562 6 Cl py
Vector 226 Occ=0.000000D+00 E= 2.584689D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.343316 8 Cl py 213 2.321853 8 Cl py
219 -1.655123 8 Cl py 217 1.573019 8 Cl pz
214 1.558612 8 Cl pz 180 -1.249484 7 Cl px
177 -1.237924 7 Cl px 145 1.206717 6 Cl px
142 1.195550 6 Cl px 220 -1.111050 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589306D+01
MO Center= 1.1D+00, 4.0D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.828070 8 Cl pz 214 -1.812096 8 Cl pz
122 1.758345 5 C s 180 -1.503640 7 Cl px
177 -1.490397 7 Cl px 216 1.497742 8 Cl py
213 1.484682 8 Cl py 145 -1.430190 6 Cl px
142 -1.417606 6 Cl px 215 -1.322004 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600535D+01
MO Center= -2.4D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.681111 5 C s 182 -2.203080 7 Cl pz
179 -2.186128 7 Cl pz 146 1.639623 6 Cl py
143 1.627103 6 Cl py 185 1.575353 7 Cl pz
147 -1.550903 6 Cl pz 144 -1.538737 6 Cl pz
149 -1.173766 6 Cl py 157 -1.158728 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607196D+01
MO Center= 1.5D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.678643 6 Cl pz 144 1.666845 6 Cl pz
182 -1.433383 7 Cl pz 179 -1.423321 7 Cl pz
216 1.403066 8 Cl py 213 1.393331 8 Cl py
180 1.235164 7 Cl px 177 1.226491 7 Cl px
150 -1.207744 6 Cl pz 145 -1.160413 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607539D+01
MO Center= 4.4D-01, 5.0D-01, -8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.757511 7 Cl px 177 1.745243 7 Cl px
217 -1.717613 8 Cl pz 214 -1.705847 8 Cl pz
145 1.452871 6 Cl px 142 1.442775 6 Cl px
146 -1.307882 6 Cl py 143 -1.298732 6 Cl py
183 -1.265418 7 Cl px 220 1.239195 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.709480D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.249804 7 Cl py 181 2.243797 7 Cl py
184 -1.762795 7 Cl py 144 1.724593 6 Cl pz
147 1.720018 6 Cl pz 142 1.633834 6 Cl px
145 1.629642 6 Cl px 150 -1.350791 6 Cl pz
187 1.343352 7 Cl py 148 -1.277080 6 Cl px
Vector 232 Occ=0.000000D+00 E= 2.731145D+01
MO Center= 1.4D+00, 3.3D-01, -9.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -3.005287 8 Cl px 215 -2.992410 8 Cl px
122 2.782070 5 C s 227 -2.511189 8 Cl s
218 2.372848 8 Cl px 118 -1.829528 5 C s
221 -1.799964 8 Cl px 211 1.497784 8 Cl s
123 1.259425 5 C px 142 0.989203 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746729D+01
MO Center= -4.7D-02, 5.7D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.388083 5 C s 157 -2.300120 6 Cl s
192 -2.299987 7 Cl s 178 -2.285098 7 Cl py
181 -2.272797 7 Cl py 123 -2.015609 5 C px
144 1.864978 6 Cl pz 147 1.855069 6 Cl pz
184 1.816404 7 Cl py 119 1.749378 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545492D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302964 2 N s 28 2.151202 2 N s
64 -0.580352 3 O s 33 0.566468 2 N s
10 -0.510624 1 O s 37 0.400760 2 N s
41 -0.390403 2 N s 38 -0.272082 2 N px
65 -0.257298 3 O px 13 0.215478 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986212D+01
MO Center= -9.3D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.855541 1 O s 1 1.777003 1 O s
56 -1.357348 3 O s 55 1.299791 3 O s
122 0.958396 5 C s 41 -0.723588 2 N s
83 -0.472743 4 O s 10 -0.453433 1 O s
82 0.452786 4 O s 14 0.438305 1 O s
Vector 236 Occ=0.000000D+00 E= 4.989021D+01
MO Center= -2.2D-01, -5.8D-01, 9.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.949700 4 O s 82 1.865821 4 O s
56 1.243265 3 O s 55 -1.189729 3 O s
91 -0.800825 4 O s 118 0.475610 5 C s
2 -0.412748 1 O s 68 -0.403860 3 O s
1 0.395039 1 O s 37 0.343833 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993946D+01
MO Center= -7.7D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.460181 3 O s 55 -1.395691 3 O s
2 -1.379437 1 O s 1 1.318588 1 O s
83 1.223277 4 O s 82 -1.169272 4 O s
91 0.519131 4 O s 64 0.511921 3 O s
14 0.461999 1 O s 68 -0.452571 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157415D+02
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356811 6 Cl s 172 -1.356787 7 Cl s
136 -1.090721 6 Cl s 171 1.090701 7 Cl s
138 -1.030829 6 Cl s 173 1.030810 7 Cl s
139 0.706313 6 Cl s 174 -0.706301 7 Cl s
140 -0.336152 6 Cl s 175 0.336148 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157582D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.854764 8 Cl s 206 -1.490878 8 Cl s
208 -1.410213 8 Cl s 209 0.967900 8 Cl s
227 -0.615502 8 Cl s 123 0.485732 5 C px
210 -0.466936 8 Cl s 211 0.426181 8 Cl s
157 0.363189 6 Cl s 192 0.363215 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157926D+02
MO Center= -2.9D-01, 6.2D-01, -8.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.311741 6 Cl s 172 -1.311765 7 Cl s
122 1.252425 5 C s 136 1.054251 6 Cl s
171 1.054271 7 Cl s 138 0.998491 6 Cl s
173 0.998510 7 Cl s 123 -0.734546 5 C px
41 -0.688075 2 N s 139 -0.687436 6 Cl s
center of mass
--------------
x = 0.01328208 y = 0.01637051 z = -0.02849010
moments of inertia (a.u.)
------------------
1741.954549654130 -176.981833474336 356.288806605851
-176.981833474336 1899.390138031559 272.059342789541
356.288806605851 272.059342789541 1531.901513054697
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.033231 -0.092797 -0.092797 0.152363
1 0 1 0 0.066201 0.006191 0.006191 0.053819
1 0 0 1 -0.088225 0.021584 0.021584 -0.131393
2 2 0 0 -48.335148 -231.311035 -231.311035 414.286922
2 1 1 0 0.573977 -43.550332 -43.550332 87.674642
2 1 0 1 -0.413371 88.172939 88.172939 -176.759248
2 0 2 0 -47.944029 -192.522587 -192.522587 337.101145
2 0 1 1 1.400618 69.318146 69.318146 -137.235674
2 0 0 2 -48.845481 -285.044216 -285.044216 521.242951
Line search:
step= 1.00 grad=-3.9D-05 hess= 1.6D-05 energy= -1699.141847 mode=downhill
new step= 1.23 predicted energy= -1699.141848
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.53093131 -1.57287253 2.50460340
2 N 7.0000 -0.82443100 -0.89309638 1.58212851
3 O 8.0000 -1.84027145 -0.42355335 1.19196614
4 O 8.0000 0.45136890 -0.60364110 0.76151176
5 C 6.0000 0.35060606 0.17750086 -0.37133695
6 Cl 17.0000 -0.70260492 -0.55721986 -1.63258297
7 Cl 17.0000 -0.20937109 1.85083781 -0.01610340
8 Cl 17.0000 2.03591207 0.23729089 -0.97459376
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 654.8718066001
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1528062822 0.0722729698 -0.1591790307
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 748.2
Time prior to 1st pass: 748.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418443605 -2.35D+03 4.48D-05 1.45D-05 756.2
d= 0,ls=0.0,diis 2 -1699.1418465866 -2.23D-06 1.14D-05 2.52D-06 764.3
d= 0,ls=0.0,diis 3 -1699.1418461843 4.02D-07 5.61D-06 7.23D-06 772.3
Total DFT energy = -1699.141846184300
One electron energy = -3644.970756623147
Coulomb energy = 1413.650074415802
Exchange-Corr. energy = -122.692970577036
Nuclear repulsion energy = 654.871806600081
Numeric. integr. density = 88.000001564927
Total iterative time = 24.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015936D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015886D+02
MO Center= -2.1D-01, 1.9D+00, -1.6D-02, r^2= 4.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.654007 7 Cl s 171 0.411567 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015886D+02
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 4.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.654007 6 Cl s 136 0.411567 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924748D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551283 3 O s 56 0.469701 3 O s
Vector 5 Occ=2.000000D+00 E=-1.924638D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551302 4 O s 83 0.469694 4 O s
Vector 6 Occ=2.000000D+00 E=-1.924432D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551284 1 O s 2 0.469710 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465579D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557536 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043225D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563358 5 C s 110 0.463510 5 C s
Vector 9 Occ=2.000000D+00 E=-9.507788D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610144 8 Cl s 208 0.497732 8 Cl s
207 -0.326969 8 Cl s 206 -0.121798 8 Cl s
210 0.060533 8 Cl s 227 0.045560 8 Cl s
123 -0.042294 5 C px 122 0.036487 5 C s
157 -0.032950 6 Cl s 192 -0.032953 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503080D+00
MO Center= -2.1D-01, 1.8D+00, -2.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.608468 7 Cl s 173 0.496356 7 Cl s
172 -0.326070 7 Cl s 171 -0.121463 7 Cl s
175 0.060596 7 Cl s 122 0.051940 5 C s
139 0.045046 6 Cl s 138 0.036857 6 Cl s
157 -0.036740 6 Cl s 176 -0.030965 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.503076D+00
MO Center= -7.0D-01, -5.4D-01, -1.6D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.608482 6 Cl s 138 0.496351 6 Cl s
137 -0.326069 6 Cl s 136 -0.121463 6 Cl s
140 0.060508 6 Cl s 174 -0.045238 7 Cl s
122 0.044751 5 C s 173 -0.036790 7 Cl s
192 -0.035866 7 Cl s 141 -0.030644 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.273410D+00
MO Center= 2.0D+00, 2.4D-01, -9.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.159173 8 Cl px 214 -0.419051 8 Cl pz
215 0.313471 8 Cl px 217 -0.113324 8 Cl pz
218 0.049998 8 Cl px 213 0.043908 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.268450D+00
MO Center= -2.1D-01, 1.8D+00, -2.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.145189 7 Cl py 177 -0.365677 7 Cl px
181 0.309685 7 Cl py 179 0.259692 7 Cl pz
180 -0.098887 7 Cl px 182 0.070226 7 Cl pz
144 0.064824 6 Cl pz 142 0.053340 6 Cl px
184 0.049395 7 Cl py 143 0.039382 6 Cl py
Vector 14 Occ=2.000000D+00 E=-7.268445D+00
MO Center= -7.0D-01, -5.4D-01, -1.6D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.859828 6 Cl pz 142 0.707275 6 Cl px
143 0.522566 6 Cl py 147 0.232518 6 Cl pz
145 0.191262 6 Cl px 146 0.141314 6 Cl py
178 -0.086346 7 Cl py 150 0.037085 6 Cl pz
148 0.030512 6 Cl px 177 0.027551 7 Cl px
Vector 15 Occ=2.000000D+00 E=-7.262043D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.941735 8 Cl pz 213 -0.707781 8 Cl py
212 0.367249 8 Cl px 217 0.254572 8 Cl pz
216 -0.191328 8 Cl py 215 0.099273 8 Cl px
220 0.039760 8 Cl pz 219 -0.029886 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.261815D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009861 8 Cl py 214 0.678278 8 Cl pz
216 0.272983 8 Cl py 212 0.206951 8 Cl px
217 0.183350 8 Cl pz 215 0.055943 8 Cl px
219 0.042630 8 Cl py 220 0.028633 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.257426D+00
MO Center= -2.1D-01, 1.8D+00, -1.9D-02, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.160984 7 Cl pz 178 -0.339331 7 Cl py
182 0.313838 7 Cl pz 177 -0.238191 7 Cl px
181 -0.091729 7 Cl py 180 -0.064388 7 Cl px
185 0.049054 7 Cl pz 143 0.037530 6 Cl py
144 -0.035270 6 Cl pz
Vector 18 Occ=2.000000D+00 E=-7.257421D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.863763 6 Cl py 144 -0.808983 6 Cl pz
142 0.345289 6 Cl px 146 0.233492 6 Cl py
147 -0.218686 6 Cl pz 145 0.093339 6 Cl px
179 -0.050598 7 Cl pz 149 0.036499 6 Cl py
150 -0.034175 6 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.257247D+00
MO Center= -2.1D-01, 1.8D+00, -1.8D-02, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.153029 7 Cl px 179 0.322774 7 Cl pz
180 0.311686 7 Cl px 178 0.294988 7 Cl py
182 0.087251 7 Cl pz 181 0.079741 7 Cl py
183 0.048696 7 Cl px 142 -0.034309 6 Cl px
143 0.025732 6 Cl py
Vector 20 Occ=2.000000D+00 E=-7.257243D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.947878 6 Cl px 143 -0.706834 6 Cl py
144 -0.350127 6 Cl pz 145 0.256230 6 Cl px
146 -0.191071 6 Cl py 147 -0.094647 6 Cl pz
177 0.041825 7 Cl px 148 0.040031 6 Cl px
149 -0.029855 6 Cl py
Vector 21 Occ=2.000000D+00 E=-1.340773D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420740 2 N s 60 0.266352 3 O s
6 0.264160 1 O s 10 0.177664 1 O s
64 0.175309 3 O s 29 -0.146725 2 N s
37 0.116527 2 N s 41 0.114433 2 N s
87 0.096247 4 O s 91 0.096084 4 O s
Vector 22 Occ=2.000000D+00 E=-1.176356D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356962 1 O s 60 -0.355638 3 O s
64 -0.264498 3 O s 10 0.261594 1 O s
34 0.136356 2 N px 36 0.136513 2 N pz
2 -0.123243 1 O s 56 0.122987 3 O s
35 -0.119567 2 N py 32 0.099328 2 N pz
Vector 23 Occ=2.000000D+00 E=-1.131887D+00
MO Center= 2.5D-01, -4.4D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.474443 4 O s 91 0.409567 4 O s
114 0.224790 5 C s 83 -0.165398 4 O s
82 -0.103351 4 O s 122 -0.099285 5 C s
60 -0.097207 3 O s 95 -0.093241 4 O s
6 -0.083202 1 O s 110 -0.080154 5 C s
Vector 24 Occ=2.000000D+00 E=-9.391959D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.538956 5 C s 123 -0.291216 5 C px
210 -0.280796 8 Cl s 157 -0.279381 6 Cl s
192 -0.279393 7 Cl s 211 -0.267865 8 Cl s
140 -0.256711 6 Cl s 175 -0.256727 7 Cl s
141 -0.249427 6 Cl s 176 -0.249437 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.644481D-01
MO Center= 9.3D-01, 3.5D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.475938 8 Cl s 211 0.427528 8 Cl s
209 -0.310465 8 Cl s 140 -0.264907 6 Cl s
175 -0.265064 7 Cl s 141 -0.241044 6 Cl s
176 -0.241187 7 Cl s 139 0.173532 6 Cl s
174 0.173635 7 Cl s 208 -0.167569 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.610743D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.431232 6 Cl s 175 -0.431132 7 Cl s
141 0.390945 6 Cl s 176 -0.390857 7 Cl s
139 -0.281936 6 Cl s 174 0.281871 7 Cl s
138 -0.152302 6 Cl s 173 0.152266 7 Cl s
157 -0.105832 6 Cl s 192 0.105834 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.558151D-01
MO Center= -9.6D-02, -5.8D-01, 8.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.261223 2 N s 33 0.252114 2 N s
210 0.202984 8 Cl s 10 -0.198404 1 O s
6 -0.196761 1 O s 64 -0.193224 3 O s
211 0.192346 8 Cl s 122 -0.183190 5 C s
60 -0.166459 3 O s 90 0.165744 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.544532D-01
MO Center= -9.3D-01, -6.8D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312234 3 O s 60 0.281475 3 O s
33 -0.263617 2 N s 10 0.257576 1 O s
6 0.221955 1 O s 37 -0.190602 2 N s
114 -0.176505 5 C s 61 -0.130933 3 O px
34 0.123458 2 N px 118 -0.115511 5 C s
Vector 29 Occ=2.000000D+00 E=-6.261005D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277360 2 N py 36 0.186198 2 N pz
31 0.183484 2 N py 39 0.160775 2 N py
62 0.153694 3 O py 8 0.151820 1 O py
32 0.123176 2 N pz 66 0.111434 3 O py
40 0.107928 2 N pz 12 0.107308 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085162D-01
MO Center= -2.2D-01, -1.5D-01, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.492454 5 C s 114 -0.260455 5 C s
118 -0.237066 5 C s 141 0.204090 6 Cl s
176 0.204100 7 Cl s 140 0.190191 6 Cl s
175 0.190198 7 Cl s 87 0.169529 4 O s
91 0.165672 4 O s 10 -0.162606 1 O s
Vector 31 Occ=2.000000D+00 E=-5.954606D-01
MO Center= -9.9D-01, -8.1D-01, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.284884 1 O s 64 -0.277683 3 O s
6 0.211768 1 O s 60 -0.207596 3 O s
61 0.198954 3 O px 9 0.180737 1 O pz
34 -0.155195 2 N px 57 0.140261 3 O px
36 -0.132663 2 N pz 5 0.128072 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.301568D-01
MO Center= 8.3D-01, -1.1D-01, -9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.250447 8 Cl px 211 0.223570 8 Cl s
122 -0.182958 5 C s 115 -0.174191 5 C px
210 0.169257 8 Cl s 212 -0.167092 8 Cl px
117 0.154203 5 C pz 88 -0.144277 4 O px
91 -0.142578 4 O s 90 -0.131640 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.243350D-01
MO Center= -4.2D-02, 2.4D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207395 5 C py 187 -0.201818 7 Cl py
141 0.173066 6 Cl s 176 -0.173052 7 Cl s
151 -0.164646 6 Cl px 153 -0.159790 6 Cl pz
89 0.143714 4 O py 117 0.139261 5 C pz
140 0.137677 6 Cl s 175 -0.137669 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.862168D-01
MO Center= 5.9D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.298964 5 C s 91 -0.209997 4 O s
123 -0.187242 5 C px 115 0.181851 5 C px
87 -0.177949 4 O s 221 -0.156566 8 Cl px
157 -0.151398 6 Cl s 192 -0.151403 7 Cl s
152 -0.143877 6 Cl py 187 0.142470 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.078354D-01
MO Center= 4.1D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.245387 4 O px 92 0.218057 4 O px
84 0.168522 4 O px 7 0.162886 1 O px
11 0.144698 1 O px 223 0.139614 8 Cl pz
61 0.138161 3 O px 221 0.130996 8 Cl px
186 -0.126887 7 Cl px 222 -0.120511 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.018397D-01
MO Center= -8.9D-01, -8.0D-01, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.253684 1 O py 62 -0.224717 3 O py
12 0.216934 1 O py 66 -0.195946 3 O py
4 0.173559 1 O py 9 0.170449 1 O pz
58 -0.154244 3 O py 63 -0.150966 3 O pz
13 0.145757 1 O pz 67 -0.131646 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.957287D-01
MO Center= 4.3D-02, -1.9D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.259653 4 O py 93 0.239073 4 O py
85 0.179013 4 O py 90 0.174335 4 O pz
94 0.160529 4 O pz 151 0.159351 6 Cl px
62 -0.147609 3 O py 222 -0.145812 8 Cl py
66 -0.126163 3 O py 186 -0.123596 7 Cl px
Vector 38 Occ=2.000000D+00 E=-3.859515D-01
MO Center= -8.2D-01, -8.0D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.320742 1 O px 11 0.276056 1 O px
3 0.220871 1 O px 63 0.217356 3 O pz
67 0.188748 3 O pz 59 0.150709 3 O pz
62 -0.130419 3 O py 186 0.126545 7 Cl px
151 0.109104 6 Cl px 66 -0.106850 3 O py
Vector 39 Occ=2.000000D+00 E=-3.721082D-01
MO Center= -1.8D-01, 3.8D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.304911 7 Cl pz 152 -0.261085 6 Cl py
153 0.212432 6 Cl pz 179 -0.189809 7 Cl pz
191 0.186822 7 Cl pz 143 0.162581 6 Cl py
155 -0.162097 6 Cl py 122 0.156755 5 C s
185 0.143079 7 Cl pz 144 -0.132676 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.675003D-01
MO Center= 6.5D-01, 2.4D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288523 8 Cl py 153 0.246444 6 Cl pz
187 0.246343 7 Cl py 223 0.193753 8 Cl pz
225 0.182223 8 Cl py 213 -0.179427 8 Cl py
178 -0.157685 7 Cl py 144 -0.156831 6 Cl pz
156 0.140452 6 Cl pz 190 0.138147 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.578052D-01
MO Center= 2.0D-01, 1.0D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288620 8 Cl pz 186 -0.219359 7 Cl px
151 -0.200246 6 Cl px 214 -0.179003 8 Cl pz
222 -0.179063 8 Cl py 226 0.174887 8 Cl pz
63 0.160374 3 O pz 88 -0.149775 4 O px
67 0.144064 3 O pz 92 -0.141255 4 O px
Vector 42 Occ=2.000000D+00 E=-3.396624D-01
MO Center= 6.7D-01, 3.7D-01, -7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.261687 8 Cl pz 151 0.236026 6 Cl px
186 0.232873 7 Cl px 221 0.221860 8 Cl px
222 -0.221309 8 Cl py 226 0.175814 8 Cl pz
188 -0.172429 7 Cl pz 153 -0.161576 6 Cl pz
214 -0.160899 8 Cl pz 154 0.153266 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.373015D-01
MO Center= -1.6D-01, 4.7D-01, -6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.380753 7 Cl pz 152 0.335579 6 Cl py
191 0.250107 7 Cl pz 179 -0.233156 7 Cl pz
155 0.219656 6 Cl py 143 -0.205049 6 Cl py
153 -0.177908 6 Cl pz 185 0.176957 7 Cl pz
149 0.155489 6 Cl py 222 0.147722 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.264159D-01
MO Center= 3.1D-01, 5.1D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.336513 7 Cl px 222 -0.280877 8 Cl py
151 -0.277098 6 Cl px 189 0.230201 7 Cl px
177 -0.205057 7 Cl px 152 0.195213 6 Cl py
225 -0.191155 8 Cl py 154 -0.189360 6 Cl px
223 -0.188555 8 Cl pz 213 0.170687 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.167935D-01
MO Center= -9.6D-01, -9.1D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367673 2 N py 35 0.317960 2 N py
192 0.251440 7 Cl s 157 -0.249553 6 Cl s
40 0.246508 2 N pz 66 -0.245214 3 O py
12 -0.243229 1 O py 36 0.213102 2 N pz
8 -0.210362 1 O py 31 0.211153 2 N py
Vector 46 Occ=0.000000D+00 E=-8.711122D-02
MO Center= 1.3D-01, -4.7D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.080886 2 N s 227 -1.078336 8 Cl s
123 0.943181 5 C px 37 0.590017 2 N s
157 0.525387 6 Cl s 192 0.524179 7 Cl s
68 -0.385994 3 O s 228 0.306753 8 Cl px
91 -0.292243 4 O s 33 0.267692 2 N s
Vector 47 Occ=0.000000D+00 E=-7.163861D-02
MO Center= 1.5D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.381749 5 C s 157 -1.670019 6 Cl s
192 -1.669815 7 Cl s 227 -1.133873 8 Cl s
118 0.871803 5 C s 125 -0.581953 5 C pz
194 0.503796 7 Cl py 124 0.452720 5 C py
114 0.442159 5 C s 228 0.415344 8 Cl px
Vector 48 Occ=0.000000D+00 E=-1.590439D-02
MO Center= -1.8D-01, 4.8D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.233268 6 Cl s 192 -1.236356 7 Cl s
124 0.797318 5 C py 194 0.575898 7 Cl py
125 0.535802 5 C pz 120 0.472595 5 C py
160 0.456683 6 Cl pz 158 0.415104 6 Cl px
121 0.317650 5 C pz 190 0.317420 7 Cl py
Vector 49 Occ=0.000000D+00 E=-1.238849D-02
MO Center= 3.8D-01, 6.5D-02, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.555392 5 C s 123 -1.508700 5 C px
227 1.493380 8 Cl s 157 -1.463642 6 Cl s
192 -1.460457 7 Cl s 194 0.709427 7 Cl py
95 -0.652321 4 O s 160 -0.641802 6 Cl pz
14 -0.570515 1 O s 228 -0.543315 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.102663D-02
MO Center= 7.2D-01, 2.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.452545 8 Cl s 123 -3.597321 5 C px
122 -3.379300 5 C s 41 -2.698424 2 N s
228 -1.502022 8 Cl px 157 -1.122182 6 Cl s
192 -1.122246 7 Cl s 68 1.007979 3 O s
14 0.999119 1 O s 125 0.905876 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.726500D-02
MO Center= 3.6D-01, -2.8D-02, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.925479 2 N s 14 -2.283077 1 O s
122 1.358166 5 C s 192 -1.073736 7 Cl s
157 -1.066862 6 Cl s 44 1.024996 2 N pz
68 -0.855053 3 O s 125 -0.844754 5 C pz
228 -0.786972 8 Cl px 124 0.700346 5 C py
Vector 52 Occ=0.000000D+00 E= 3.840596D-02
MO Center= -5.0D-02, 3.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.910756 6 Cl s 192 -1.908054 7 Cl s
124 1.412286 5 C py 194 1.234365 7 Cl py
125 0.950407 5 C pz 160 0.891924 6 Cl pz
159 0.731532 6 Cl py 158 0.669076 6 Cl px
195 0.426048 7 Cl pz 190 -0.346237 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.371245D-02
MO Center= -5.4D-02, 3.1D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.927282 5 C s 123 -2.761693 5 C px
157 -2.675703 6 Cl s 192 -2.676444 7 Cl s
14 2.392746 1 O s 227 2.206051 8 Cl s
41 -1.630290 2 N s 44 -1.485821 2 N pz
68 -1.387379 3 O s 194 1.340228 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.053075D-02
MO Center= -7.2D-02, -1.7D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.675096 5 C s 125 -3.070617 5 C pz
124 2.041954 5 C py 227 -1.824237 8 Cl s
157 -1.815152 6 Cl s 192 -1.813045 7 Cl s
14 1.714700 1 O s 44 -1.426111 2 N pz
195 1.312992 7 Cl pz 159 -1.272919 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.416104D-02
MO Center= 3.9D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.982404 5 C py 192 -2.571436 7 Cl s
157 2.557187 6 Cl s 125 1.997614 5 C pz
229 -0.938240 8 Cl py 158 0.760198 6 Cl px
193 -0.754895 7 Cl px 230 -0.631570 8 Cl pz
123 0.605084 5 C px 195 0.497160 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.522614D-02
MO Center= 4.9D-01, 5.4D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.924931 5 C s 157 -3.373254 6 Cl s
192 -3.362211 7 Cl s 123 -2.809656 5 C px
68 -2.257740 3 O s 42 -1.867495 2 N px
41 1.385538 2 N s 95 1.073834 4 O s
124 0.952700 5 C py 159 -0.787113 6 Cl py
Vector 57 Occ=0.000000D+00 E= 8.391809D-02
MO Center= -1.1D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.305140 5 C px 68 -2.796079 3 O s
227 -2.490912 8 Cl s 42 -2.352024 2 N px
95 1.547532 4 O s 14 1.291348 1 O s
41 1.210076 2 N s 228 1.178995 8 Cl px
125 -1.087910 5 C pz 43 0.988019 2 N py
Vector 58 Occ=0.000000D+00 E= 9.104197D-02
MO Center= 4.6D-01, 3.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.995259 6 Cl s 192 -1.995747 7 Cl s
124 1.387204 5 C py 125 0.929846 5 C pz
229 0.569084 8 Cl py 154 0.546736 6 Cl px
190 0.503055 7 Cl py 120 0.459779 5 C py
225 -0.438598 8 Cl py 158 -0.434511 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.793594D-02
MO Center= 1.6D-01, 6.9D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.634635 5 C s 227 -8.054960 8 Cl s
41 7.474202 2 N s 125 -4.797935 5 C pz
123 4.277824 5 C px 124 2.345540 5 C py
157 -2.192753 6 Cl s 192 -2.193787 7 Cl s
95 -1.909106 4 O s 14 -1.797451 1 O s
Vector 60 Occ=0.000000D+00 E= 1.090584D-01
MO Center= 3.0D-01, 1.8D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.865866 5 C s 157 -10.756192 6 Cl s
192 -10.754558 7 Cl s 123 -7.979751 5 C px
41 -3.873032 2 N s 194 3.572009 7 Cl py
160 -3.067182 6 Cl pz 124 2.404602 5 C py
44 2.110838 2 N pz 159 -1.710895 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.185225D-01
MO Center= 3.3D-01, 1.7D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.186323 5 C s 227 -11.110054 8 Cl s
157 -9.631294 6 Cl s 192 -9.643154 7 Cl s
125 -5.287533 5 C pz 228 3.632566 8 Cl px
124 3.312371 5 C py 95 -3.165819 4 O s
42 2.680320 2 N px 158 -2.551755 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.189857D-01
MO Center= 7.2D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.893116 8 Cl py 124 1.752493 5 C py
157 1.488650 6 Cl s 192 -1.467705 7 Cl s
193 1.427387 7 Cl px 230 -1.269484 8 Cl pz
125 1.185038 5 C pz 158 -1.141281 6 Cl px
160 0.995878 6 Cl pz 194 0.779319 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.206551D-01
MO Center= -2.7D-01, 5.4D-01, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.724113 5 C py 157 5.948516 6 Cl s
192 -5.948056 7 Cl s 125 4.518311 5 C pz
195 -1.888064 7 Cl pz 159 -1.691488 6 Cl py
160 1.513696 6 Cl pz 193 -1.388344 7 Cl px
123 1.372058 5 C px 158 1.277828 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.271704D-01
MO Center= -3.3D-01, -6.1D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.333161 5 C s 157 -10.306044 6 Cl s
192 -10.295396 7 Cl s 227 -7.300341 8 Cl s
68 -5.714712 3 O s 95 -4.058840 4 O s
14 3.854530 1 O s 44 -3.445778 2 N pz
123 -2.829961 5 C px 43 2.764621 2 N py
Vector 65 Occ=0.000000D+00 E= 1.359689D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.946193 6 Cl s 192 -5.960614 7 Cl s
124 4.770362 5 C py 125 3.198885 5 C pz
43 -1.721739 2 N py 158 1.668504 6 Cl px
194 1.643655 7 Cl py 193 -1.202221 7 Cl px
44 -1.160400 2 N pz 160 1.071515 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.458479D-01
MO Center= 3.2D-01, 1.6D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.125636 5 C s 157 -9.198623 6 Cl s
192 -9.195404 7 Cl s 227 -7.091184 8 Cl s
41 -4.175356 2 N s 42 -3.555947 2 N px
194 2.696896 7 Cl py 123 2.436328 5 C px
158 -2.321013 6 Cl px 68 -1.937652 3 O s
Vector 67 Occ=0.000000D+00 E= 1.611460D-01
MO Center= -1.1D+00, -3.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.159898 5 C px 227 -11.427364 8 Cl s
157 8.518524 6 Cl s 192 8.523881 7 Cl s
122 -7.779305 5 C s 125 -3.253745 5 C pz
95 2.945791 4 O s 160 2.902215 6 Cl pz
194 -2.830557 7 Cl py 41 2.746923 2 N s
Vector 68 Occ=0.000000D+00 E= 1.711376D-01
MO Center= -2.9D-01, 4.3D-02, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.420092 6 Cl s 192 -5.414678 7 Cl s
194 2.258047 7 Cl py 160 1.809074 6 Cl pz
124 1.321613 5 C py 158 1.152713 6 Cl px
159 0.928048 6 Cl py 125 0.892460 5 C pz
141 -0.756964 6 Cl s 176 0.756510 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.777603D-01
MO Center= 4.3D-01, -4.0D-03, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.269377 2 N s 122 -8.697082 5 C s
125 -5.978993 5 C pz 123 3.435447 5 C px
124 3.311879 5 C py 44 -1.801922 2 N pz
14 -1.750790 1 O s 230 1.734520 8 Cl pz
42 1.324561 2 N px 195 1.312211 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.949785D-01
MO Center= -3.2D-01, 1.2D-01, -8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 35.861325 5 C s 227 -16.463228 8 Cl s
157 -9.949248 6 Cl s 192 -9.948520 7 Cl s
125 -7.054654 5 C pz 228 4.373350 8 Cl px
124 4.291765 5 C py 41 -2.636210 2 N s
123 2.161974 5 C px 159 -1.999552 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.237757D-01
MO Center= -3.1D-02, -2.8D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.475404 5 C s 123 -22.713038 5 C px
157 -18.548306 6 Cl s 192 -18.539874 7 Cl s
227 15.666839 8 Cl s 41 -11.059760 2 N s
194 4.680615 7 Cl py 68 4.013096 3 O s
160 -4.032304 6 Cl pz 44 3.333079 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.408545D-01
MO Center= -9.5D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.285122 6 Cl s 192 -7.296537 7 Cl s
124 4.104625 5 C py 125 2.758839 5 C pz
194 2.161265 7 Cl py 160 2.013971 6 Cl pz
16 -1.379154 1 O py 70 1.088665 3 O py
17 -0.926844 1 O pz 43 0.867882 2 N py
Vector 73 Occ=0.000000D+00 E= 2.473426D-01
MO Center= -3.2D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.118168 5 C s 157 -18.604006 6 Cl s
192 -18.594411 7 Cl s 123 -14.096858 5 C px
41 -7.579529 2 N s 194 4.739366 7 Cl py
227 4.281068 8 Cl s 160 -3.914148 6 Cl pz
42 3.160866 2 N px 124 2.704528 5 C py
Vector 74 Occ=0.000000D+00 E= 2.527398D-01
MO Center= -3.7D-01, -7.2D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.659107 5 C s 227 -12.990338 8 Cl s
41 -9.239062 2 N s 123 6.618619 5 C px
42 -5.265096 2 N px 14 4.514460 1 O s
228 2.728551 8 Cl px 230 -2.045828 8 Cl pz
69 1.988949 3 O px 95 1.986947 4 O s
Vector 75 Occ=0.000000D+00 E= 2.530475D-01
MO Center= -5.5D-01, -5.6D-01, 9.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.903927 6 Cl s 124 5.784701 5 C py
192 -5.744456 7 Cl s 125 3.792024 5 C pz
43 -2.896925 2 N py 44 -1.834977 2 N pz
70 1.832353 3 O py 16 1.482727 1 O py
71 1.290044 3 O pz 194 1.214080 7 Cl py
Vector 76 Occ=0.000000D+00 E= 2.620484D-01
MO Center= -3.7D-01, -8.3D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.552295 8 Cl s 123 -10.171731 5 C px
122 -7.421455 5 C s 125 5.438218 5 C pz
44 -4.292761 2 N pz 228 -2.970301 8 Cl px
43 2.937976 2 N py 14 2.773457 1 O s
41 -2.199760 2 N s 68 -2.159515 3 O s
Vector 77 Occ=0.000000D+00 E= 2.723240D-01
MO Center= -4.0D-01, -4.7D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 14.038415 8 Cl s 123 -11.563487 5 C px
41 -7.737026 2 N s 122 -6.470854 5 C s
95 3.301462 4 O s 228 -2.920115 8 Cl px
14 2.799397 1 O s 125 2.553314 5 C pz
157 -2.366241 6 Cl s 192 -2.355907 7 Cl s
Vector 78 Occ=0.000000D+00 E= 2.958476D-01
MO Center= 8.3D-02, -6.5D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.098118 5 C py 157 6.391881 6 Cl s
192 -6.396712 7 Cl s 125 4.766824 5 C pz
97 -2.911237 4 O py 43 2.859139 2 N py
98 -1.956152 4 O pz 44 1.917377 2 N pz
70 -1.529009 3 O py 123 1.447599 5 C px
Vector 79 Occ=0.000000D+00 E= 3.008775D-01
MO Center= 2.8D-01, -3.0D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.558204 5 C s 41 -20.655752 2 N s
157 -17.390948 6 Cl s 192 -17.393195 7 Cl s
123 -9.821513 5 C px 68 5.550351 3 O s
44 4.965290 2 N pz 96 -4.372277 4 O px
194 4.316487 7 Cl py 160 -3.417683 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.125297D-01
MO Center= -3.5D-01, -8.8D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.638929 5 C s 157 -11.360517 6 Cl s
192 -11.342241 7 Cl s 123 -5.376293 5 C px
68 -5.248988 3 O s 41 4.832240 2 N s
14 -4.547637 1 O s 42 -3.664143 2 N px
95 -3.634316 4 O s 194 2.910358 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.326539D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.933858 5 C py 125 1.967451 5 C pz
194 -1.143586 7 Cl py 43 -1.003293 2 N py
190 0.962477 7 Cl py 229 -0.942088 8 Cl py
160 -0.879140 6 Cl pz 159 -0.846044 6 Cl py
97 -0.791942 4 O py 156 0.739064 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.341338D-01
MO Center= 6.8D-03, 7.3D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.763497 4 O s 42 -3.807228 2 N px
44 3.586013 2 N pz 227 -2.473052 8 Cl s
14 -2.367295 1 O s 228 1.827115 8 Cl px
43 -1.630615 2 N py 71 -1.616844 3 O pz
15 1.605591 1 O px 68 -1.423325 3 O s
Vector 83 Occ=0.000000D+00 E= 3.410644D-01
MO Center= -3.9D-01, -2.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.458724 5 C s 123 -12.895446 5 C px
227 11.305328 8 Cl s 68 -10.378507 3 O s
157 -8.649112 6 Cl s 192 -8.650105 7 Cl s
125 5.941809 5 C pz 42 -5.356771 2 N px
98 4.574558 4 O pz 95 -3.788656 4 O s
Vector 84 Occ=0.000000D+00 E= 3.656984D-01
MO Center= -2.6D-01, -3.6D-01, 6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.409774 5 C s 157 -13.842658 6 Cl s
192 -13.847141 7 Cl s 123 -10.185102 5 C px
95 -9.468121 4 O s 14 6.987587 1 O s
41 -6.280011 2 N s 44 -3.724596 2 N pz
194 3.667753 7 Cl py 160 -3.409936 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.786606D-01
MO Center= -3.8D-01, 4.0D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.088900 6 Cl s 192 -1.073554 7 Cl s
155 0.943113 6 Cl py 190 0.874685 7 Cl py
195 -0.859587 7 Cl pz 191 0.773438 7 Cl pz
159 -0.736812 6 Cl py 154 0.554221 6 Cl px
124 0.530615 5 C py 43 0.504781 2 N py
Vector 86 Occ=0.000000D+00 E= 3.969630D-01
MO Center= -1.6D-01, -4.1D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.684459 8 Cl s 123 9.840123 5 C px
95 8.670011 4 O s 68 -7.725953 3 O s
42 -7.615856 2 N px 14 6.292654 1 O s
157 2.938226 6 Cl s 192 2.939849 7 Cl s
118 -2.862006 5 C s 125 -2.466624 5 C pz
Vector 87 Occ=0.000000D+00 E= 4.030685D-01
MO Center= -3.5D-01, 4.1D-01, -5.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.752331 5 C s 41 -6.549985 2 N s
157 -4.224542 6 Cl s 192 -4.220696 7 Cl s
123 -4.068151 5 C px 125 3.339917 5 C pz
227 2.967817 8 Cl s 95 2.705739 4 O s
42 -2.565360 2 N px 96 -2.101485 4 O px
Vector 88 Occ=0.000000D+00 E= 4.094122D-01
MO Center= 4.1D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.917373 5 C py 190 1.342865 7 Cl py
121 1.289266 5 C pz 154 1.119362 6 Cl px
43 1.108261 2 N py 156 0.956547 6 Cl pz
141 0.909512 6 Cl s 176 -0.907973 7 Cl s
124 -0.820745 5 C py 44 0.740280 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.208167D-01
MO Center= 1.3D+00, 3.5D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.511400 8 Cl s 123 -8.195054 5 C px
14 -4.140615 1 O s 41 -3.312493 2 N s
157 -2.907605 6 Cl s 192 -2.907207 7 Cl s
98 2.101420 4 O pz 125 2.019200 5 C pz
44 1.892720 2 N pz 95 1.800508 4 O s
Vector 90 Occ=0.000000D+00 E= 4.239062D-01
MO Center= 2.1D-01, 4.2D-01, -7.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.984946 7 Cl px 43 0.937281 2 N py
225 0.898344 8 Cl py 124 -0.893707 5 C py
154 -0.802209 6 Cl px 193 -0.681127 7 Cl px
156 0.671724 6 Cl pz 158 0.650255 6 Cl px
44 0.638935 2 N pz 125 -0.603478 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.272877D-01
MO Center= 2.4D-02, 4.8D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.584534 1 O s 227 4.178674 8 Cl s
44 -3.366007 2 N pz 95 -3.060847 4 O s
68 -2.989226 3 O s 122 -2.713500 5 C s
123 -2.424716 5 C px 43 2.353731 2 N py
121 1.757878 5 C pz 125 1.654394 5 C pz
Vector 92 Occ=0.000000D+00 E= 4.276277D-01
MO Center= 7.8D-01, 4.6D-01, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.269989 8 Cl py 229 -1.244830 8 Cl py
193 1.105250 7 Cl px 189 -0.943108 7 Cl px
158 -0.876554 6 Cl px 226 0.848689 8 Cl pz
230 -0.834212 8 Cl pz 154 0.829432 6 Cl px
160 0.658500 6 Cl pz 159 0.568905 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323932D-01
MO Center= 3.9D-01, 2.3D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.167293 8 Cl s 14 -8.351909 1 O s
123 -8.166493 5 C px 42 7.022776 2 N px
122 -6.750719 5 C s 68 6.509500 3 O s
95 -3.083973 4 O s 43 -2.623532 2 N py
224 -2.144824 8 Cl px 41 2.093679 2 N s
Vector 94 Occ=0.000000D+00 E= 4.372387D-01
MO Center= -1.5D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.591363 5 C py 156 -1.338984 6 Cl pz
190 -1.116424 7 Cl py 195 -1.096024 7 Cl pz
191 1.085853 7 Cl pz 125 1.074675 5 C pz
159 -0.989392 6 Cl py 120 -0.905309 5 C py
155 0.741695 6 Cl py 160 0.723346 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.449928D-01
MO Center= 7.7D-01, 1.1D-01, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.570780 5 C s 157 -11.466500 6 Cl s
192 -11.470359 7 Cl s 95 -8.380346 4 O s
14 7.203124 1 O s 123 -5.699528 5 C px
227 -5.228184 8 Cl s 68 -4.243278 3 O s
44 -4.036577 2 N pz 43 3.084295 2 N py
Vector 96 Occ=0.000000D+00 E= 4.590488D-01
MO Center= 4.0D-01, 3.9D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.950793 2 N py 70 -0.787047 3 O py
44 0.628328 2 N pz 71 -0.527534 3 O pz
97 -0.507017 4 O py 238 0.418794 8 Cl d 0
225 0.383846 8 Cl py 204 0.357835 7 Cl d 1
157 -0.351222 6 Cl s 98 -0.335382 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.714649D-01
MO Center= -3.7D-01, -3.6D-01, 6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.132100 5 C s 157 -12.971232 6 Cl s
192 -12.982652 7 Cl s 123 -11.128954 5 C px
14 9.030170 1 O s 68 -8.935548 3 O s
41 -6.881628 2 N s 227 6.680370 8 Cl s
95 -5.452227 4 O s 125 4.961789 5 C pz
Vector 98 Occ=0.000000D+00 E= 4.734514D-01
MO Center= 2.1D-01, 3.2D-01, -5.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.693618 5 C s 157 -9.470052 6 Cl s
192 -9.468434 7 Cl s 123 -5.468290 5 C px
14 -3.616198 1 O s 98 2.938123 4 O pz
124 2.934693 5 C py 125 -2.703555 5 C pz
227 2.470570 8 Cl s 194 1.850556 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.814898D-01
MO Center= 3.6D-01, 2.5D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.038399 5 C s 68 -7.034683 3 O s
157 -5.077723 6 Cl s 192 -5.084228 7 Cl s
14 4.768250 1 O s 44 -3.386645 2 N pz
95 -3.106271 4 O s 42 -2.994357 2 N px
43 2.885803 2 N py 227 -2.106082 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.825382D-01
MO Center= -1.4D-01, 5.5D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.631643 6 Cl pz 225 0.580665 8 Cl py
191 -0.540346 7 Cl pz 195 0.458693 7 Cl pz
203 0.435076 7 Cl d 0 190 0.393636 7 Cl py
226 0.391798 8 Cl pz 43 -0.368399 2 N py
159 0.348901 6 Cl py 189 0.350270 7 Cl px
Vector 101 Occ=0.000000D+00 E= 5.369008D-01
MO Center= -4.6D-01, 1.4D-01, -7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.656658 5 C px 68 5.069278 3 O s
227 -4.906425 8 Cl s 95 4.621041 4 O s
14 -4.236386 1 O s 122 -3.931816 5 C s
192 2.884911 7 Cl s 157 2.866654 6 Cl s
44 2.422266 2 N pz 69 1.965961 3 O px
Vector 102 Occ=0.000000D+00 E= 5.406726D-01
MO Center= -1.3D-01, 3.0D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.725809 5 C s 123 -13.426486 5 C px
157 -12.761026 6 Cl s 192 -12.760307 7 Cl s
41 -9.716728 2 N s 227 7.626537 8 Cl s
95 -6.383052 4 O s 194 3.063462 7 Cl py
98 2.800625 4 O pz 160 -2.776102 6 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.435987D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.844756 6 Cl s 192 -5.825374 7 Cl s
124 4.097513 5 C py 125 2.746979 5 C pz
120 1.654479 5 C py 160 1.334422 6 Cl pz
155 1.314482 6 Cl py 194 1.309999 7 Cl py
191 1.240393 7 Cl pz 121 1.109268 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.955140D-01
MO Center= 6.0D-01, -1.1D-01, -1.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.360095 5 C s 41 -11.782772 2 N s
157 -6.448253 6 Cl s 192 -6.447538 7 Cl s
98 3.928929 4 O pz 68 3.668229 3 O s
96 -3.496149 4 O px 123 -3.408060 5 C px
42 -1.987956 2 N px 44 1.914760 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.387966D-01
MO Center= 3.8D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.111895 7 Cl px 225 -1.057742 8 Cl py
154 -0.879816 6 Cl px 193 -0.803430 7 Cl px
155 0.760276 6 Cl py 229 0.747004 8 Cl py
226 -0.710296 8 Cl pz 158 0.663630 6 Cl px
159 -0.502068 6 Cl py 230 0.501664 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.461467D-01
MO Center= -1.2D-01, 4.3D-01, -6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.757508 6 Cl s 192 -3.762775 7 Cl s
190 1.062787 7 Cl py 120 1.047582 5 C py
124 1.034090 5 C py 194 0.976039 7 Cl py
154 0.874030 6 Cl px 160 0.844654 6 Cl pz
156 0.770371 6 Cl pz 121 0.703480 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.662319D-01
MO Center= 4.7D-01, 4.5D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.261829 5 C s 157 -11.702270 6 Cl s
192 -11.700809 7 Cl s 123 -9.091741 5 C px
227 6.778617 8 Cl s 41 -6.587519 2 N s
194 2.739140 7 Cl py 98 2.693969 4 O pz
95 -2.309037 4 O s 160 -2.209938 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.978579D-01
MO Center= 1.2D-02, 3.5D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.974717 5 C s 123 -9.199631 5 C px
227 8.501039 8 Cl s 41 -6.527025 2 N s
157 -6.346617 6 Cl s 192 -6.342680 7 Cl s
125 3.084517 5 C pz 98 1.803352 4 O pz
194 1.651586 7 Cl py 95 -1.608393 4 O s
Vector 109 Occ=0.000000D+00 E= 7.260305D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.304213 6 Cl s 192 -3.314274 7 Cl s
124 2.732436 5 C py 125 1.835882 5 C pz
39 1.637768 2 N py 40 1.097960 2 N pz
43 -1.036258 2 N py 158 0.726719 6 Cl px
44 -0.694676 2 N pz 35 -0.621353 2 N py
Vector 110 Occ=0.000000D+00 E= 7.357786D-01
MO Center= 4.6D-01, -9.1D-02, -3.8D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.138592 8 Cl s 123 -8.514947 5 C px
157 -4.511091 6 Cl s 192 -4.511786 7 Cl s
118 -2.902686 5 C s 14 -2.469151 1 O s
40 2.016440 2 N pz 228 -1.768545 8 Cl px
68 1.698612 3 O s 95 1.609815 4 O s
Vector 111 Occ=0.000000D+00 E= 8.147532D-01
MO Center= 2.2D-01, 1.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.573373 5 C py 121 1.728619 5 C pz
141 1.166404 6 Cl s 176 -1.165988 7 Cl s
124 -0.768450 5 C py 225 -0.693066 8 Cl py
191 -0.688719 7 Cl pz 155 -0.640445 6 Cl py
116 -0.609174 5 C py 157 -0.596616 6 Cl s
Vector 112 Occ=0.000000D+00 E= 8.369276D-01
MO Center= -7.4D-01, -4.0D-01, 8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.407729 2 N s 68 -5.283852 3 O s
123 4.196910 5 C px 227 -4.080015 8 Cl s
38 -2.974943 2 N px 125 -2.389698 5 C pz
14 -2.226541 1 O s 122 -1.953384 5 C s
121 1.938153 5 C pz 118 1.899984 5 C s
Vector 113 Occ=0.000000D+00 E= 8.624508D-01
MO Center= -6.8D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.012948 6 Cl s 192 -4.028963 7 Cl s
124 2.320502 5 C py 125 1.549945 5 C pz
194 0.927678 7 Cl py 120 0.827454 5 C py
160 0.761623 6 Cl pz 97 -0.659621 4 O py
190 0.638722 7 Cl py 158 0.620475 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.793981D-01
MO Center= -5.1D-01, -4.6D-01, 8.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.367906 5 C s 41 -10.186582 2 N s
157 -7.380950 6 Cl s 192 -7.373517 7 Cl s
123 -6.278473 5 C px 37 3.929610 2 N s
44 3.116183 2 N pz 118 -2.904688 5 C s
95 2.672395 4 O s 42 -2.338922 2 N px
Vector 115 Occ=0.000000D+00 E= 9.031034D-01
MO Center= -1.9D-01, -1.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.223631 5 C s 95 -8.433010 4 O s
157 -7.127497 6 Cl s 192 -7.122638 7 Cl s
123 -4.512082 5 C px 121 4.473176 5 C pz
118 4.128610 5 C s 120 -3.133258 5 C py
68 3.049252 3 O s 91 -2.682269 4 O s
Vector 116 Occ=0.000000D+00 E= 9.109518D-01
MO Center= 1.7D-01, -3.4D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.328773 5 C s 123 -4.746060 5 C px
118 -4.578444 5 C s 37 4.103407 2 N s
157 -3.866843 6 Cl s 192 -3.868179 7 Cl s
10 -3.718016 1 O s 14 -3.396662 1 O s
68 3.262045 3 O s 119 -3.259864 5 C px
Vector 117 Occ=0.000000D+00 E= 9.562179D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.521790 5 C s 95 -5.478953 4 O s
157 -2.709672 6 Cl s 192 -2.713382 7 Cl s
38 2.425135 2 N px 64 1.906882 3 O s
227 -1.881982 8 Cl s 14 1.837974 1 O s
123 -1.806221 5 C px 37 -1.690016 2 N s
Vector 118 Occ=0.000000D+00 E= 9.761734D-01
MO Center= 1.7D-01, -4.6D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.765575 5 C s 157 -5.685398 6 Cl s
192 -5.680416 7 Cl s 41 -3.305977 2 N s
123 -3.152522 5 C px 227 -1.940301 8 Cl s
95 -1.454695 4 O s 194 1.345130 7 Cl py
119 1.325202 5 C px 14 1.296313 1 O s
Vector 119 Occ=0.000000D+00 E= 1.000959D+00
MO Center= -1.1D+00, -7.7D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.462123 5 C py 157 1.342343 6 Cl s
192 -1.342969 7 Cl s 66 -1.121498 3 O py
12 1.027515 1 O py 125 0.980800 5 C pz
70 0.821635 3 O py 67 -0.752639 3 O pz
16 -0.706821 1 O py 13 0.691820 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.015544D+00
MO Center= 4.1D-02, -4.4D-01, 6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.005045 5 C py 125 1.348778 5 C pz
97 -1.303035 4 O py 157 1.181146 6 Cl s
192 -1.156113 7 Cl s 98 -0.866686 4 O pz
120 0.695264 5 C py 131 0.655070 5 C d -2
93 0.543765 4 O py 121 0.460046 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.026674D+00
MO Center= 1.3D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.048635 2 N s 122 -3.999110 5 C s
95 3.029406 4 O s 14 -2.865025 1 O s
157 2.539698 6 Cl s 192 2.548821 7 Cl s
10 -1.906899 1 O s 98 1.801571 4 O pz
96 -1.652404 4 O px 41 -1.608240 2 N s
Vector 122 Occ=0.000000D+00 E= 1.055613D+00
MO Center= -2.3D-01, -6.7D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.145158 1 O py 43 1.140832 2 N py
157 1.061144 6 Cl s 192 -1.064130 7 Cl s
16 -1.015248 1 O py 13 0.763279 1 O pz
44 0.763534 2 N pz 17 -0.684201 1 O pz
141 -0.661735 6 Cl s 176 0.663924 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.059366D+00
MO Center= -4.7D-01, -4.1D-01, 7.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.318668 5 C s 68 -6.350398 3 O s
37 6.174772 2 N s 157 -4.938690 6 Cl s
192 -4.943616 7 Cl s 118 4.714981 5 C s
95 -4.299942 4 O s 64 -3.658878 3 O s
123 -3.160357 5 C px 42 -3.142416 2 N px
Vector 124 Occ=0.000000D+00 E= 1.083154D+00
MO Center= -4.9D-01, -9.0D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.662569 2 N s 37 6.208507 2 N s
95 -5.327846 4 O s 118 5.075858 5 C s
68 -4.238021 3 O s 14 -2.734715 1 O s
122 -2.258684 5 C s 10 -1.927140 1 O s
11 1.884921 1 O px 44 -1.638503 2 N pz
Vector 125 Occ=0.000000D+00 E= 1.087908D+00
MO Center= -6.6D-01, -5.2D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.181639 2 N py 44 0.952499 2 N pz
66 0.926803 3 O py 70 -0.877283 3 O py
16 -0.856728 1 O py 124 -0.757048 5 C py
12 0.747145 1 O py 141 -0.701617 6 Cl s
39 -0.694227 2 N py 67 0.671805 3 O pz
Vector 126 Occ=0.000000D+00 E= 1.090668D+00
MO Center= -8.0D-01, -6.1D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.527810 5 C s 14 9.480304 1 O s
68 -8.672726 3 O s 157 -5.824078 6 Cl s
192 -5.810908 7 Cl s 38 -5.197488 2 N px
40 -4.935427 2 N pz 123 -4.771350 5 C px
10 4.707346 1 O s 64 -4.500598 3 O s
Vector 127 Occ=0.000000D+00 E= 1.106288D+00
MO Center= -6.7D-01, 1.5D-01, -9.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.675829 7 Cl s 157 2.657628 6 Cl s
141 -1.688145 6 Cl s 176 1.692816 7 Cl s
140 1.447227 6 Cl s 175 -1.448718 7 Cl s
194 1.204136 7 Cl py 160 1.000610 6 Cl pz
124 0.904239 5 C py 190 -0.710924 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133220D+00
MO Center= -3.2D-01, -3.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.503920 5 C s 95 -4.952216 4 O s
118 4.676624 5 C s 157 -4.584533 6 Cl s
192 -4.584025 7 Cl s 37 4.095377 2 N s
121 2.872867 5 C pz 14 -2.813841 1 O s
91 -2.793263 4 O s 41 2.356918 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159101D+00
MO Center= -7.0D-01, -4.0D-01, 8.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.068096 8 Cl s 42 5.365249 2 N px
123 -5.239677 5 C px 95 -4.992072 4 O s
14 -4.575102 1 O s 118 4.414323 5 C s
122 -3.534587 5 C s 68 3.131862 3 O s
37 2.262196 2 N s 211 -2.249208 8 Cl s
Vector 130 Occ=0.000000D+00 E= 1.189555D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.701837 5 C py 157 2.427798 6 Cl s
192 -2.408144 7 Cl s 125 1.813172 5 C pz
93 1.775320 4 O py 97 -1.667385 4 O py
94 1.190825 4 O pz 43 1.175058 2 N py
98 -1.122543 4 O pz 44 0.790357 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204310D+00
MO Center= 7.4D-02, 5.2D-02, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.303220 5 C px 122 -6.261456 5 C s
227 -6.261019 8 Cl s 118 -4.781837 5 C s
157 4.786829 6 Cl s 192 4.793846 7 Cl s
95 2.944878 4 O s 41 2.804554 2 N s
14 -2.328780 1 O s 141 2.263653 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229531D+00
MO Center= 1.1D+00, -1.8D-01, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.175369 5 C s 41 -6.344614 2 N s
157 -5.134674 6 Cl s 192 -5.131482 7 Cl s
211 -4.608099 8 Cl s 123 -3.757267 5 C px
227 2.689426 8 Cl s 119 2.610865 5 C px
38 2.360545 2 N px 42 -2.194148 2 N px
Vector 133 Occ=0.000000D+00 E= 1.257783D+00
MO Center= -6.1D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.183268 6 Cl s 176 -4.180066 7 Cl s
120 4.117844 5 C py 121 2.769283 5 C pz
157 -2.556324 6 Cl s 192 2.561620 7 Cl s
124 -2.086707 5 C py 190 1.529438 7 Cl py
125 -1.404229 5 C pz 140 -1.282983 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281946D+00
MO Center= 2.4D-01, -6.3D-02, 2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.334619 5 C s 211 3.514438 8 Cl s
95 -3.016131 4 O s 157 -2.608357 6 Cl s
192 -2.612642 7 Cl s 121 2.529738 5 C pz
38 2.511291 2 N px 119 -2.404703 5 C px
91 -2.178946 4 O s 118 -1.934840 5 C s
Vector 135 Occ=0.000000D+00 E= 1.309464D+00
MO Center= 6.9D-02, -8.6D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.267384 5 C s 157 -7.165998 6 Cl s
192 -7.166878 7 Cl s 14 6.427909 1 O s
41 -6.320553 2 N s 123 -5.017986 5 C px
68 -4.496108 3 O s 119 -3.861495 5 C px
141 -3.655683 6 Cl s 176 -3.657580 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.380562D+00
MO Center= -1.9D-01, -7.4D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.101514 5 C s 37 -4.036248 2 N s
118 3.605056 5 C s 121 2.838922 5 C pz
157 -2.702631 6 Cl s 192 -2.704824 7 Cl s
40 2.203635 2 N pz 98 2.168079 4 O pz
120 -2.129705 5 C py 94 1.721898 4 O pz
Vector 137 Occ=0.000000D+00 E= 1.448683D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.584579 3 O d 0 157 -0.522882 6 Cl s
23 0.515381 1 O d -2 192 0.488018 7 Cl s
26 -0.361447 1 O d 1 120 0.345316 5 C py
81 0.293858 3 O d 2 78 0.291838 3 O d -1
176 -0.263450 7 Cl s 141 0.257880 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.467036D+00
MO Center= -5.1D-01, -4.4D-01, 8.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.750525 5 C s 41 -3.725263 2 N s
157 -3.711549 6 Cl s 192 -3.714997 7 Cl s
123 -2.788940 5 C px 10 1.854193 1 O s
119 -1.677723 5 C px 37 -1.506331 2 N s
68 1.152192 3 O s 211 1.009595 8 Cl s
Vector 139 Occ=0.000000D+00 E= 1.491787D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.810731 5 C s 41 6.477280 2 N s
68 -5.164689 3 O s 14 -4.500627 1 O s
64 4.451356 3 O s 10 4.192829 1 O s
37 -3.984572 2 N s 95 3.168470 4 O s
157 2.038692 6 Cl s 192 2.041815 7 Cl s
Vector 140 Occ=0.000000D+00 E= 1.507409D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.349500 5 C py 157 1.248076 6 Cl s
192 -1.229204 7 Cl s 141 1.082106 6 Cl s
176 -1.080573 7 Cl s 124 1.017649 5 C py
121 0.903731 5 C pz 125 0.682594 5 C pz
190 0.588140 7 Cl py 97 -0.580171 4 O py
Vector 141 Occ=0.000000D+00 E= 1.605195D+00
MO Center= -4.5D-01, -8.6D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.533936 3 O s 95 -4.551791 4 O s
14 -3.466731 1 O s 123 -3.326455 5 C px
42 3.111149 2 N px 122 2.654556 5 C s
227 2.646305 8 Cl s 91 2.353515 4 O s
157 -1.976298 6 Cl s 192 -1.977326 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.628899D+00
MO Center= -8.8D-01, -7.7D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.668018 1 O s 68 -6.832865 3 O s
122 6.798853 5 C s 95 -5.616879 4 O s
44 -3.701926 2 N pz 64 2.915929 3 O s
43 2.899564 2 N py 157 -2.556598 6 Cl s
192 -2.559843 7 Cl s 42 -2.023954 2 N px
Vector 143 Occ=0.000000D+00 E= 1.702287D+00
MO Center= -6.8D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.011223 3 O s 10 3.732862 1 O s
68 3.407151 3 O s 41 -2.900356 2 N s
40 -2.596996 2 N pz 38 -2.421873 2 N px
39 2.239382 2 N py 122 2.091852 5 C s
14 -1.836343 1 O s 44 1.674225 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.725160D+00
MO Center= -5.0D-01, -5.8D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.012624 1 O s 122 -3.754633 5 C s
64 -3.392584 3 O s 38 -3.235725 2 N px
40 -3.217310 2 N pz 39 2.823330 2 N py
37 -1.686743 2 N s 157 1.668349 6 Cl s
192 1.668090 7 Cl s 91 1.563300 4 O s
Vector 145 Occ=0.000000D+00 E= 1.800240D+00
MO Center= -5.3D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.918105 5 C s 91 -4.249265 4 O s
118 3.891816 5 C s 95 -3.343752 4 O s
37 -3.105818 2 N s 38 2.745509 2 N px
157 -2.733844 6 Cl s 192 -2.736421 7 Cl s
14 2.574031 1 O s 121 2.220194 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819298D+00
MO Center= 7.4D-02, -5.0D-01, 7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.062622 4 O py 120 -1.042689 5 C py
94 0.719911 4 O pz 121 -0.685125 5 C pz
124 0.674544 5 C py 133 -0.659132 5 C d 0
39 -0.554116 2 N py 192 -0.510846 7 Cl s
108 -0.494190 4 O d 2 104 -0.474566 4 O d -2
Vector 147 Occ=0.000000D+00 E= 1.831820D+00
MO Center= -4.8D-01, -8.0D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.250582 5 C s 37 3.983426 2 N s
41 -3.552045 2 N s 157 -2.462796 6 Cl s
192 -2.449328 7 Cl s 10 -1.962531 1 O s
123 -1.857825 5 C px 14 1.634756 1 O s
64 -1.495367 3 O s 42 -1.335926 2 N px
Vector 148 Occ=0.000000D+00 E= 1.857105D+00
MO Center= -3.1D-01, -5.2D-01, 8.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.001986 5 C py 192 -0.948205 7 Cl s
157 0.937739 6 Cl s 39 0.770064 2 N py
106 -0.691547 4 O d 0 125 0.678412 5 C pz
133 -0.619295 5 C d 0 40 0.523126 2 N pz
66 -0.480903 3 O py 77 -0.479498 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.055512D+00
MO Center= -7.6D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.629182 2 N d 0 12 0.604247 1 O py
39 -0.601674 2 N py 50 0.582769 2 N d -2
124 -0.515742 5 C py 25 -0.493086 1 O d 0
79 0.492320 3 O d 0 157 -0.475631 6 Cl s
192 0.473643 7 Cl s 27 -0.464788 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.151803D+00
MO Center= 4.0D-01, -4.0D-01, 4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.064362 5 C s 95 -2.703777 4 O s
94 2.586569 4 O pz 118 2.533878 5 C s
41 2.460202 2 N s 121 1.898964 5 C pz
157 -1.875807 6 Cl s 192 -1.874734 7 Cl s
38 -1.614639 2 N px 93 -1.589347 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226560D+00
MO Center= 1.1D+00, 3.5D-01, -8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.367165 8 Cl py 219 1.257842 8 Cl py
225 0.933102 8 Cl py 223 -0.917624 8 Cl pz
220 0.844241 8 Cl pz 151 -0.789591 6 Cl px
186 0.750255 7 Cl px 148 0.699445 6 Cl px
183 -0.674926 7 Cl px 226 0.626328 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.227624D+00
MO Center= -4.2D-01, 5.0D-01, -6.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.342375 6 Cl py 149 -1.209601 6 Cl py
188 1.074311 7 Cl pz 185 -0.978913 7 Cl pz
155 -0.879510 6 Cl py 186 0.781130 7 Cl px
183 -0.735049 7 Cl px 191 -0.713005 7 Cl pz
189 -0.589340 7 Cl px 159 0.503048 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241617D+00
MO Center= 4.5D-01, 2.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.874960 5 C s 41 -2.949054 2 N s
37 2.700926 2 N s 91 -2.587093 4 O s
157 -2.333474 6 Cl s 192 -2.334972 7 Cl s
227 -2.060838 8 Cl s 68 1.720540 3 O s
38 1.556819 2 N px 92 1.438973 4 O px
Vector 154 Occ=0.000000D+00 E= 2.257874D+00
MO Center= -6.6D-01, -5.0D-01, 9.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.769341 2 N d 0 54 0.763048 2 N d 2
25 0.694991 1 O d 0 53 -0.658001 2 N d 1
50 0.651196 2 N d -2 77 0.652200 3 O d -2
66 0.617750 3 O py 12 -0.576637 1 O py
80 -0.500701 3 O d 1 67 0.413570 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.261013D+00
MO Center= 3.3D-01, 2.7D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.244788 4 O s 37 -1.482556 2 N s
95 1.020242 4 O s 14 -0.987422 1 O s
118 -0.922116 5 C s 188 -0.901400 7 Cl pz
223 -0.883939 8 Cl pz 92 -0.833647 4 O px
185 0.831497 7 Cl pz 220 0.796995 8 Cl pz
Vector 156 Occ=0.000000D+00 E= 2.267270D+00
MO Center= 3.9D-01, 7.8D-02, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.350647 5 C s 91 -3.966316 4 O s
157 -3.929980 6 Cl s 192 -3.931337 7 Cl s
37 3.240757 2 N s 123 -2.618019 5 C px
95 -2.283307 4 O s 118 1.990888 5 C s
92 1.567427 4 O px 121 1.532324 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279691D+00
MO Center= 5.9D-01, 4.1D-01, -7.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.716891 6 Cl px 222 -0.685672 8 Cl py
186 -0.662978 7 Cl px 148 -0.641904 6 Cl px
219 0.630206 8 Cl py 183 0.598407 7 Cl px
223 -0.459743 8 Cl pz 220 0.422554 8 Cl pz
231 0.362096 8 Cl d -2 165 0.358477 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.306065D+00
MO Center= -2.1D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.211881 5 C s 37 2.623535 2 N s
227 -2.534668 8 Cl s 91 -2.081679 4 O s
123 1.817572 5 C px 64 -1.630368 3 O s
118 1.128097 5 C s 125 -0.980033 5 C pz
186 0.852277 7 Cl px 10 -0.792352 1 O s
Vector 159 Occ=0.000000D+00 E= 2.344824D+00
MO Center= 7.1D-01, 4.3D-01, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.605884 8 Cl d 0 199 0.429332 7 Cl d 1
238 -0.401942 8 Cl d 0 164 -0.385201 6 Cl d 1
192 -0.346238 7 Cl s 235 0.346727 8 Cl d 2
157 0.340312 6 Cl s 196 0.288791 7 Cl d -2
232 0.286833 8 Cl d -1 204 -0.277131 7 Cl d 1
Vector 160 Occ=0.000000D+00 E= 2.348923D+00
MO Center= -2.8D-01, 5.9D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.990114 6 Cl pz 187 0.944076 7 Cl py
150 -0.789896 6 Cl pz 120 0.776634 5 C py
184 -0.738571 7 Cl py 121 0.522485 5 C pz
141 0.508603 6 Cl s 176 -0.508575 7 Cl s
156 -0.444452 6 Cl pz 161 0.445662 6 Cl d -2
Vector 161 Occ=0.000000D+00 E= 2.354987D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.397654 5 C s 123 -1.514110 5 C px
157 -1.454442 6 Cl s 192 -1.453804 7 Cl s
64 -1.169257 3 O s 37 1.005022 2 N s
227 0.870937 8 Cl s 232 -0.712492 8 Cl d -1
65 -0.594381 3 O px 38 -0.559245 2 N px
Vector 162 Occ=0.000000D+00 E= 2.366645D+00
MO Center= 2.6D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.618769 5 C s 227 -1.111458 8 Cl s
38 -1.100852 2 N px 64 -0.994001 3 O s
94 0.892123 4 O pz 95 -0.869106 4 O s
188 -0.818335 7 Cl pz 152 0.762763 6 Cl py
157 -0.745304 6 Cl s 192 -0.748711 7 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368867D+00
MO Center= -8.6D-02, 5.2D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.087122 6 Cl pz 157 -1.053830 6 Cl s
192 1.049696 7 Cl s 187 1.035504 7 Cl py
150 -0.836361 6 Cl pz 184 -0.762405 7 Cl py
124 -0.757604 5 C py 120 0.625857 5 C py
141 0.545169 6 Cl s 176 -0.544762 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382766D+00
MO Center= 3.6D-02, 1.3D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.761489 5 C s 41 -2.173803 2 N s
64 2.141030 3 O s 37 -2.039992 2 N s
157 -1.962105 6 Cl s 192 -1.966997 7 Cl s
123 -1.617733 5 C px 38 1.477407 2 N px
10 1.309190 1 O s 95 -1.225447 4 O s
Vector 165 Occ=0.000000D+00 E= 2.408804D+00
MO Center= 2.7D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.081048 6 Cl s 192 -1.067749 7 Cl s
124 0.892848 5 C py 188 -0.761954 7 Cl pz
152 -0.726557 6 Cl py 151 -0.621700 6 Cl px
125 0.599240 5 C pz 185 0.594369 7 Cl pz
149 0.535045 6 Cl py 141 -0.493006 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.441390D+00
MO Center= -2.4D-01, 2.1D-01, -2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.064523 5 C s 157 -6.624135 6 Cl s
192 -6.625684 7 Cl s 123 -5.583033 5 C px
41 -5.184595 2 N s 37 4.223257 2 N s
64 -2.804544 3 O s 227 2.304136 8 Cl s
95 -2.190209 4 O s 91 -1.710287 4 O s
Vector 167 Occ=0.000000D+00 E= 2.464253D+00
MO Center= 4.0D-01, 3.3D-01, -6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.046146 8 Cl s 123 -4.082456 5 C px
41 -3.284961 2 N s 91 -2.525765 4 O s
95 -1.900964 4 O s 118 1.791281 5 C s
125 1.759900 5 C pz 10 1.219731 1 O s
40 -1.214784 2 N pz 68 1.101838 3 O s
Vector 168 Occ=0.000000D+00 E= 2.485379D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.611604 5 C d 0 163 -0.589891 6 Cl d 0
222 0.579337 8 Cl py 151 -0.573180 6 Cl px
168 0.568354 6 Cl d 0 197 -0.554755 7 Cl d -1
202 0.548527 7 Cl d -1 186 0.505893 7 Cl px
124 -0.482440 5 C py 219 -0.453165 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.493384D+00
MO Center= -2.8D-01, -1.8D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.157037 5 C s 10 -3.481093 1 O s
68 3.365213 3 O s 64 3.015170 3 O s
38 2.618881 2 N px 14 -2.398216 1 O s
41 -2.281522 2 N s 157 -2.034486 6 Cl s
40 2.023529 2 N pz 192 -2.033531 7 Cl s
Vector 170 Occ=0.000000D+00 E= 2.513750D+00
MO Center= -4.1D-01, -3.6D-01, 6.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.575848 2 N s 122 5.030899 5 C s
10 -4.395988 1 O s 64 -4.032277 3 O s
65 -2.393130 3 O px 13 2.271228 1 O pz
123 -1.955876 5 C px 157 -1.847966 6 Cl s
192 -1.847227 7 Cl s 41 -1.749592 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529545D+00
MO Center= 4.9D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.528389 8 Cl d -2 165 0.499064 6 Cl d 2
189 0.483022 7 Cl px 236 0.444830 8 Cl d -2
154 -0.422486 6 Cl px 196 0.418258 7 Cl d -2
170 -0.407961 6 Cl d 2 225 -0.405178 8 Cl py
186 -0.390760 7 Cl px 234 0.364444 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552157D+00
MO Center= 9.6D-01, 1.1D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.965383 2 N s 10 -2.936634 1 O s
227 -2.422546 8 Cl s 38 1.832966 2 N px
123 1.444208 5 C px 157 1.447231 6 Cl s
192 1.446499 7 Cl s 13 1.261912 1 O pz
92 0.967930 4 O px 12 -0.918981 1 O py
Vector 173 Occ=0.000000D+00 E= 2.557595D+00
MO Center= -1.8D-01, 5.9D-01, -8.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.708393 6 Cl s 192 -1.711150 7 Cl s
124 0.757870 5 C py 190 0.732407 7 Cl py
167 0.560400 6 Cl d -1 155 0.553108 6 Cl py
162 -0.551697 6 Cl d -1 205 0.553657 7 Cl d 2
125 0.509177 5 C pz 200 -0.503586 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.569616D+00
MO Center= 6.9D-01, 2.0D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.487092 2 N s 227 2.960029 8 Cl s
10 -2.846016 1 O s 123 -2.336532 5 C px
157 -1.479603 6 Cl s 192 -1.477195 7 Cl s
14 -1.435248 1 O s 13 1.389763 1 O pz
40 1.159451 2 N pz 95 -1.103621 4 O s
Vector 175 Occ=0.000000D+00 E= 2.622719D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.822006 5 C s 64 4.498266 3 O s
10 -3.643646 1 O s 68 2.972800 3 O s
65 2.904661 3 O px 38 2.838119 2 N px
40 2.801152 2 N pz 14 -2.552172 1 O s
39 -2.461390 2 N py 157 2.032470 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.642505D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.696176 5 C py 121 1.815352 5 C pz
141 1.577384 6 Cl s 176 -1.576062 7 Cl s
116 -0.773642 5 C py 187 0.721281 7 Cl py
151 0.642489 6 Cl px 112 0.582637 5 C py
119 0.554629 5 C px 157 0.533171 6 Cl s
Vector 177 Occ=0.000000D+00 E= 2.659220D+00
MO Center= -1.9D-01, 1.7D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.658647 5 C s 157 -2.957035 6 Cl s
192 -2.955302 7 Cl s 41 -2.802115 2 N s
118 2.573268 5 C s 64 -2.301775 3 O s
123 -2.046657 5 C px 121 1.956828 5 C pz
38 -1.713473 2 N px 91 -1.690288 4 O s
Vector 178 Occ=0.000000D+00 E= 2.704825D+00
MO Center= -6.8D-01, -5.4D-01, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.336684 5 C s 227 -2.185256 8 Cl s
68 -1.752606 3 O s 37 -1.681042 2 N s
10 1.446467 1 O s 42 -1.387243 2 N px
53 -1.393811 2 N d 1 121 1.382917 5 C pz
11 -1.230074 1 O px 157 -1.214807 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.798497D+00
MO Center= 6.5D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.464557 5 C s 119 -3.826521 5 C px
211 2.404063 8 Cl s 157 -1.524853 6 Cl s
192 -1.525535 7 Cl s 121 1.410722 5 C pz
221 -1.337456 8 Cl px 227 -1.300537 8 Cl s
115 1.176499 5 C px 91 -1.082725 4 O s
Vector 180 Occ=0.000000D+00 E= 2.936250D+00
MO Center= 1.7D-01, 2.2D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.752324 5 C s 91 -3.516144 4 O s
37 2.445037 2 N s 141 -2.041466 6 Cl s
176 -2.041324 7 Cl s 94 1.768001 4 O pz
95 -1.743626 4 O s 64 -1.637069 3 O s
68 -1.497255 3 O s 187 1.408396 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.257528D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.810108 6 Cl s 176 -2.804464 7 Cl s
120 2.476789 5 C py 187 1.939952 7 Cl py
121 1.686343 5 C pz 153 1.498002 6 Cl pz
116 1.462966 5 C py 151 1.326775 6 Cl px
117 0.996566 5 C pz 184 -0.920403 7 Cl py
Vector 182 Occ=0.000000D+00 E= 3.259520D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.618109 5 C s 91 -4.568449 4 O s
121 3.154980 5 C pz 95 -2.990589 4 O s
227 -2.160013 8 Cl s 94 2.033856 4 O pz
120 -1.965290 5 C py 211 1.937750 8 Cl s
117 1.920180 5 C pz 118 1.842999 5 C s
Vector 183 Occ=0.000000D+00 E= 3.333231D+00
MO Center= 3.9D-01, 1.9D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.368634 5 C px 211 -3.103419 8 Cl s
141 2.135259 6 Cl s 176 2.134013 7 Cl s
221 2.083997 8 Cl px 122 -1.846373 5 C s
115 1.643825 5 C px 187 -1.498140 7 Cl py
153 1.205995 6 Cl pz 95 -1.150606 4 O s
Vector 184 Occ=0.000000D+00 E= 3.406541D+00
MO Center= 3.1D-01, 1.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.885685 5 C d 0 128 -0.781069 5 C d 0
131 -0.729512 5 C d -2 126 0.676143 5 C d -2
132 0.507987 5 C d -1 127 -0.452816 5 C d -1
93 -0.371804 4 O py 222 0.299953 8 Cl py
168 0.294997 6 Cl d 0 134 0.281913 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.448697D+00
MO Center= 2.8D-01, 1.9D-01, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.923978 1 O s 129 0.881424 5 C d 1
134 -0.760785 5 C d 1 131 -0.743016 5 C d -2
119 0.704782 5 C px 40 -0.698926 2 N pz
38 -0.693642 2 N px 126 0.667811 5 C d -2
91 -0.651282 4 O s 39 0.611358 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473802D+00
MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.597257 5 C d -2 130 0.577947 5 C d 2
129 -0.551710 5 C d 1 128 0.513461 5 C d 0
135 -0.463473 5 C d 2 133 -0.445683 5 C d 0
131 -0.429283 5 C d -2 116 -0.426602 5 C py
134 0.416535 5 C d 1 184 0.331494 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.519718D+00
MO Center= 3.7D-01, 1.4D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.643275 5 C s 41 -1.169327 2 N s
135 -0.982740 5 C d 2 130 0.967004 5 C d 2
119 -0.942038 5 C px 132 0.668267 5 C d -1
92 0.652884 4 O px 38 0.637799 2 N px
211 0.608676 8 Cl s 94 -0.581515 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.618913D+00
MO Center= 3.7D-01, -6.4D-02, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.822089 4 O s 94 -1.661612 4 O pz
117 -1.535267 5 C pz 41 -1.375511 2 N s
93 1.157764 4 O py 116 1.027934 5 C py
37 -0.976855 2 N s 95 0.981295 4 O s
118 -0.869839 5 C s 127 0.872259 5 C d -1
Vector 189 Occ=0.000000D+00 E= 3.680240D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.365271 2 N py 31 -1.025190 2 N py
36 0.916624 2 N pz 124 -0.887339 5 C py
192 0.731322 7 Cl s 157 -0.726384 6 Cl s
32 -0.688337 2 N pz 39 -0.670323 2 N py
125 -0.596047 5 C pz 40 -0.450064 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.146204D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.293212 5 C s 91 -1.992616 4 O s
34 1.756332 2 N px 64 1.575743 3 O s
92 1.458989 4 O px 96 -1.171811 4 O px
227 -1.093546 8 Cl s 30 -1.034723 2 N px
36 -1.008089 2 N pz 123 0.931264 5 C px
Vector 191 Occ=0.000000D+00 E= 4.350470D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.080752 5 C s 157 -1.888450 6 Cl s
192 -1.889610 7 Cl s 123 -1.616791 5 C px
36 -1.542735 2 N pz 10 1.470837 1 O s
64 -1.449718 3 O s 14 1.334004 1 O s
68 -1.339247 3 O s 35 1.283407 2 N py
Vector 192 Occ=0.000000D+00 E= 4.608307D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.308071 2 N s 10 -1.381786 1 O s
95 1.316528 4 O s 227 -1.269052 8 Cl s
64 -1.143977 3 O s 123 1.058263 5 C px
51 -0.955256 2 N d -1 41 -0.848428 2 N s
42 -0.790658 2 N px 46 0.740332 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.617670D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.832706 2 N d 0 52 -0.688612 2 N d 0
49 0.543074 2 N d 2 54 -0.489564 2 N d 2
8 0.415601 1 O py 120 -0.374141 5 C py
46 0.371417 2 N d -1 141 -0.312204 6 Cl s
176 0.313006 7 Cl s 4 -0.298667 1 O py
Vector 194 Occ=0.000000D+00 E= 4.655310D+00
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.884559 2 N d -2 50 -0.675015 2 N d -2
48 -0.549977 2 N d 1 53 0.441086 2 N d 1
157 -0.387655 6 Cl s 192 0.388136 7 Cl s
120 -0.351479 5 C py 62 -0.339539 3 O py
47 -0.265800 2 N d 0 93 0.261147 4 O py
Vector 195 Occ=0.000000D+00 E= 4.825619D+00
MO Center= -8.9D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.664203 5 C s 14 1.303863 1 O s
10 -1.257680 1 O s 227 -1.259550 8 Cl s
68 -1.187866 3 O s 64 1.042812 3 O s
157 -1.038163 6 Cl s 192 -1.038643 7 Cl s
95 -0.991500 4 O s 52 0.818199 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.905216D+00
MO Center= -7.3D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.706333 2 N s 41 -1.356887 2 N s
91 -1.328879 4 O s 92 1.280595 4 O px
122 1.248277 5 C s 68 0.963075 3 O s
53 0.942289 2 N d 1 38 0.888283 2 N px
95 -0.827750 4 O s 48 -0.749055 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950239D+00
MO Center= -8.6D-01, -8.0D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.958432 5 C py 62 0.854761 3 O py
157 0.823681 6 Cl s 192 -0.824517 7 Cl s
58 -0.689887 3 O py 8 0.680636 1 O py
89 -0.675275 4 O py 125 0.643523 5 C pz
66 -0.632518 3 O py 63 0.574205 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.969875D+00
MO Center= -8.6D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004729 1 O py 4 -0.819935 1 O py
157 -0.751225 6 Cl s 192 0.749484 7 Cl s
9 0.675109 1 O pz 12 -0.664497 1 O py
62 -0.628037 3 O py 124 -0.579078 5 C py
5 -0.550848 1 O pz 58 0.517483 3 O py
Vector 199 Occ=0.000000D+00 E= 5.018992D+00
MO Center= -1.3D-01, -6.0D-01, 9.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.298483 5 C py 89 -1.154339 4 O py
157 1.114286 6 Cl s 192 -1.115604 7 Cl s
93 0.962938 4 O py 85 0.890697 4 O py
125 0.871980 5 C pz 90 -0.774979 4 O pz
97 -0.735062 4 O py 62 -0.654368 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130593D+00
MO Center= -5.1D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.596407 3 O s 7 1.327834 1 O px
122 1.235028 5 C s 38 1.099693 2 N px
10 -1.025358 1 O s 3 -0.922866 1 O px
54 -0.823932 2 N d 2 52 0.758524 2 N d 0
40 0.720911 2 N pz 39 -0.708960 2 N py
Vector 201 Occ=0.000000D+00 E= 5.145151D+00
MO Center= -1.3D+00, -5.9D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.250670 5 C s 42 -1.938906 2 N px
157 -1.911153 6 Cl s 192 -1.910615 7 Cl s
227 -1.588717 8 Cl s 41 -1.441012 2 N s
68 -1.340800 3 O s 63 -1.120981 3 O pz
10 1.083310 1 O s 14 1.003418 1 O s
Vector 202 Occ=0.000000D+00 E= 5.277866D+00
MO Center= 3.2D-05, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.223440 5 C s 41 -1.668454 2 N s
91 1.639580 4 O s 157 -1.586202 6 Cl s
192 -1.585998 7 Cl s 64 -1.451971 3 O s
88 -1.284462 4 O px 37 1.126429 2 N s
38 -1.110258 2 N px 53 -1.062246 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.581080D+00
MO Center= 1.3D-01, -5.9D-01, 8.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.378096 4 O pz 95 1.027601 4 O s
10 -0.961966 1 O s 86 -0.933491 4 O pz
41 -0.875931 2 N s 53 -0.833691 2 N d 1
89 -0.790451 4 O py 40 0.703019 2 N pz
88 -0.657401 4 O px 117 0.557501 5 C pz
Vector 204 Occ=0.000000D+00 E= 5.900442D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.057137 2 N s 122 2.709616 5 C s
10 -2.245991 1 O s 64 -2.064190 3 O s
61 -1.254310 3 O px 41 -1.189011 2 N s
9 1.047278 1 O pz 95 -1.038889 4 O s
34 -0.809340 2 N px 57 0.768191 3 O px
Vector 205 Occ=0.000000D+00 E= 6.262291D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.566290 1 O s 64 -3.336318 3 O s
36 -1.744824 2 N pz 34 -1.658907 2 N px
38 -1.544252 2 N px 35 1.511069 2 N py
40 -1.422404 2 N pz 39 1.271153 2 N py
122 -1.268800 5 C s 9 -1.226529 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.642626D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.704737 1 O d -2 74 0.544682 3 O d 0
21 -0.464753 1 O d 1 23 -0.342318 1 O d -2
76 0.278188 3 O d 2 73 0.269251 3 O d -1
79 -0.259110 3 O d 0 22 0.229823 1 O d 2
26 0.224468 1 O d 1 19 -0.152412 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.656635D+00
MO Center= -1.1D+00, -8.0D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.534980 3 O d 0 72 -0.490057 3 O d -2
18 -0.450699 1 O d -2 157 0.422586 6 Cl s
192 -0.420357 7 Cl s 99 -0.352134 4 O d -2
73 0.314215 3 O d -1 20 0.306002 1 O d 0
124 0.303506 5 C py 79 -0.268704 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.720031D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.685543 5 C s 64 -1.385829 3 O s
10 1.280734 1 O s 41 -1.149250 2 N s
38 -0.925063 2 N px 22 0.853542 1 O d 2
40 -0.833542 2 N pz 123 -0.813414 5 C px
157 -0.790594 6 Cl s 192 -0.790723 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.746059D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.178586 5 C s 157 -1.947665 6 Cl s
192 -1.947923 7 Cl s 123 -1.841465 5 C px
41 -1.768020 2 N s 10 -0.889661 1 O s
73 -0.821890 3 O d -1 37 0.804596 2 N s
227 0.782439 8 Cl s 91 -0.758420 4 O s
Vector 210 Occ=0.000000D+00 E= 6.819358D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.536467 4 O d -2 120 -0.470056 5 C py
102 -0.423926 4 O d 1 20 0.412428 1 O d 0
141 -0.370656 6 Cl s 176 0.371147 7 Cl s
103 0.345699 4 O d 2 76 0.331831 3 O d 2
104 -0.330699 4 O d -2 74 0.315665 3 O d 0
Vector 211 Occ=0.000000D+00 E= 6.857207D+00
MO Center= -3.4D-01, -6.9D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.624542 4 O d -2 72 -0.487022 3 O d -2
101 -0.437768 4 O d 0 104 -0.392826 4 O d -2
77 0.333136 3 O d -2 102 -0.324589 4 O d 1
75 0.305893 3 O d 1 20 -0.303521 1 O d 0
100 -0.289470 4 O d -1 106 0.286556 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.871451D+00
MO Center= -4.9D-01, -7.2D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.915687 5 C s 95 -1.554233 4 O s
157 -1.234202 6 Cl s 192 -1.232734 7 Cl s
123 -1.012081 5 C px 37 0.861172 2 N s
118 0.764389 5 C s 91 -0.677343 4 O s
41 -0.660706 2 N s 10 -0.618706 1 O s
Vector 213 Occ=0.000000D+00 E= 6.888763D+00
MO Center= -8.9D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668483 1 O d 0 22 0.497600 1 O d 2
25 -0.476519 1 O d 0 39 -0.404846 2 N py
192 0.365948 7 Cl s 157 -0.362246 6 Cl s
27 -0.353293 1 O d 2 76 -0.332605 3 O d 2
124 -0.329406 5 C py 74 -0.324309 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969685D+00
MO Center= -6.0D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.775648 4 O d 0 120 -0.567589 5 C py
106 -0.551683 4 O d 0 103 0.500394 4 O d 2
121 -0.380832 5 C pz 72 -0.368577 3 O d -2
108 -0.352722 4 O d 2 100 0.348667 4 O d -1
141 -0.332275 6 Cl s 176 0.332178 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.997105D+00
MO Center= -3.1D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.792004 5 C s 95 -1.374980 4 O s
157 -1.159009 6 Cl s 192 -1.158996 7 Cl s
64 -0.898010 3 O s 123 -0.803522 5 C px
118 0.696181 5 C s 38 -0.653356 2 N px
91 -0.649931 4 O s 10 0.618677 1 O s
Vector 216 Occ=0.000000D+00 E= 7.072371D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.679592 5 C s 95 -2.306241 4 O s
37 2.294301 2 N s 157 -1.742613 6 Cl s
192 -1.743684 7 Cl s 118 1.707285 5 C s
91 -1.537645 4 O s 123 -1.020290 5 C px
121 0.816436 5 C pz 38 0.732854 2 N px
Vector 217 Occ=0.000000D+00 E= 7.192474D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.270607 2 N s 14 -2.878383 1 O s
10 -2.141003 1 O s 122 -1.415973 5 C s
40 1.353784 2 N pz 13 1.306221 1 O pz
64 -1.152187 3 O s 12 -1.004983 1 O py
44 1.001911 2 N pz 41 0.953413 2 N s
Vector 218 Occ=0.000000D+00 E= 7.200314D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.473547 3 O s 122 -2.702674 5 C s
37 -2.476493 2 N s 64 2.211377 3 O s
14 -1.984042 1 O s 38 1.884218 2 N px
65 1.559053 3 O px 157 1.151488 6 Cl s
192 1.151220 7 Cl s 42 1.137907 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278999D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.474622 5 C s 37 1.430788 2 N s
91 -1.381188 4 O s 122 1.123372 5 C s
14 -1.023277 1 O s 95 -1.010384 4 O s
123 -0.896411 5 C px 119 0.742450 5 C px
10 -0.715728 1 O s 68 0.696933 3 O s
Vector 220 Occ=0.000000D+00 E= 7.410665D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.614648 5 C s 94 1.525034 4 O pz
37 -1.399627 2 N s 41 1.309350 2 N s
95 -1.088366 4 O s 93 -0.884073 4 O py
121 0.774466 5 C pz 107 0.734755 4 O d 1
108 0.719330 4 O d 2 102 -0.695386 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.744853D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264450 6 Cl s 174 -2.264125 7 Cl s
138 -1.893889 6 Cl s 173 1.893616 7 Cl s
140 -1.481396 6 Cl s 175 1.481192 7 Cl s
157 -1.404628 6 Cl s 192 1.404151 7 Cl s
141 1.307150 6 Cl s 176 -1.307012 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.760649D+00
MO Center= 2.0D+00, 2.4D-01, -9.8D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.210180 8 Cl s 227 -2.994189 8 Cl s
123 2.821285 5 C px 208 -2.679675 8 Cl s
122 -2.516240 5 C s 157 2.206470 6 Cl s
192 2.206656 7 Cl s 210 -2.131533 8 Cl s
211 1.946644 8 Cl s 41 1.507604 2 N s
Vector 223 Occ=0.000000D+00 E= 9.779010D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.148110 5 C s 41 -2.800322 2 N s
123 -2.629499 5 C px 139 -2.278631 6 Cl s
157 -2.281393 6 Cl s 174 -2.278960 7 Cl s
192 -2.281405 7 Cl s 138 1.897454 6 Cl s
173 1.897728 7 Cl s 141 -1.600687 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350814D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.213475 5 C s 109 2.029113 5 C s
122 1.424147 5 C s 114 0.736085 5 C s
118 -0.600236 5 C s 157 -0.558500 6 Cl s
192 -0.558410 7 Cl s 91 -0.554367 4 O s
94 0.359599 4 O pz 41 -0.348064 2 N s
Vector 225 Occ=0.000000D+00 E= 2.583452D+01
MO Center= -3.6D-01, 6.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.249630 6 Cl py 143 2.228684 6 Cl py
182 1.902995 7 Cl pz 179 1.885280 7 Cl pz
149 -1.587059 6 Cl py 180 1.363435 7 Cl px
177 1.350742 7 Cl px 185 -1.342528 7 Cl pz
183 -0.961756 7 Cl px 152 0.841477 6 Cl py
Vector 226 Occ=0.000000D+00 E= 2.584681D+01
MO Center= 1.3D+00, 3.7D-01, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.338070 8 Cl py 213 2.316651 8 Cl py
219 -1.651398 8 Cl py 217 1.569325 8 Cl pz
214 1.554949 8 Cl pz 180 -1.263800 7 Cl px
177 -1.252106 7 Cl px 145 1.214698 6 Cl px
142 1.203456 6 Cl px 220 -1.108427 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589291D+01
MO Center= 1.1D+00, 4.0D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.827353 8 Cl pz 214 -1.811381 8 Cl pz
122 1.750889 5 C s 180 -1.503853 7 Cl px
177 -1.490604 7 Cl px 216 1.497256 8 Cl py
213 1.484196 8 Cl py 145 -1.430400 6 Cl px
142 -1.417811 6 Cl px 215 -1.323166 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600574D+01
MO Center= -2.4D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.686679 5 C s 182 -2.203242 7 Cl pz
179 -2.186294 7 Cl pz 146 1.639782 6 Cl py
143 1.627264 6 Cl py 185 1.575504 7 Cl pz
147 -1.550470 6 Cl pz 144 -1.538309 6 Cl pz
149 -1.173913 6 Cl py 157 -1.160179 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607166D+01
MO Center= 1.5D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.678073 6 Cl pz 144 1.666271 6 Cl pz
182 -1.433727 7 Cl pz 179 -1.423657 7 Cl pz
216 1.402941 8 Cl py 213 1.393202 8 Cl py
180 1.236056 7 Cl px 177 1.227372 7 Cl px
150 -1.207268 6 Cl pz 145 -1.160832 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607570D+01
MO Center= 4.4D-01, 5.0D-01, -8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.756756 7 Cl px 177 1.744496 7 Cl px
217 -1.718207 8 Cl pz 214 -1.706438 8 Cl pz
145 1.452581 6 Cl px 142 1.442487 6 Cl px
146 -1.307975 6 Cl py 143 -1.298829 6 Cl py
183 -1.264881 7 Cl px 220 1.239626 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.709330D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.249826 7 Cl py 181 2.243855 7 Cl py
184 -1.762567 7 Cl py 144 1.725091 6 Cl pz
147 1.720542 6 Cl pz 142 1.634053 6 Cl px
145 1.629885 6 Cl px 150 -1.350999 6 Cl pz
187 1.342447 7 Cl py 148 -1.277105 6 Cl px
Vector 232 Occ=0.000000D+00 E= 2.731042D+01
MO Center= 1.4D+00, 3.3D-01, -9.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -3.006632 8 Cl px 215 -2.993784 8 Cl px
122 2.792012 5 C s 227 -2.514746 8 Cl s
218 2.373678 8 Cl px 118 -1.822535 5 C s
221 -1.799877 8 Cl px 211 1.496613 8 Cl s
123 1.259867 5 C px 142 0.988672 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746804D+01
MO Center= -5.0D-02, 5.7D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.385385 5 C s 157 -2.295679 6 Cl s
178 -2.286658 7 Cl py 192 -2.295531 7 Cl s
181 -2.274335 7 Cl py 123 -2.007098 5 C px
144 1.866367 6 Cl pz 147 1.856439 6 Cl pz
184 1.817742 7 Cl py 119 1.749275 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545541D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.303019 2 N s 28 2.151212 2 N s
64 -0.580882 3 O s 33 0.566828 2 N s
10 -0.512032 1 O s 37 0.402771 2 N s
41 -0.388823 2 N s 38 -0.271970 2 N px
65 -0.257396 3 O px 13 0.215950 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986225D+01
MO Center= -9.3D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.854756 1 O s 1 1.776237 1 O s
56 -1.358758 3 O s 55 1.301130 3 O s
122 0.959522 5 C s 41 -0.724090 2 N s
83 -0.471877 4 O s 10 -0.452515 1 O s
82 0.451955 4 O s 14 0.437936 1 O s
Vector 236 Occ=0.000000D+00 E= 4.989014D+01
MO Center= -2.2D-01, -5.8D-01, 9.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.950375 4 O s 82 1.866470 4 O s
56 1.241917 3 O s 55 -1.188434 3 O s
91 -0.801392 4 O s 118 0.476752 5 C s
2 -0.413612 1 O s 68 -0.403155 3 O s
1 0.395864 1 O s 37 0.344351 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993938D+01
MO Center= -7.7D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.460036 3 O s 55 -1.395548 3 O s
2 -1.380265 1 O s 1 1.319375 1 O s
83 1.222523 4 O s 82 -1.168554 4 O s
91 0.518791 4 O s 64 0.512079 3 O s
14 0.461750 1 O s 68 -0.452009 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157416D+02
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356877 6 Cl s 172 -1.356721 7 Cl s
136 -1.090773 6 Cl s 171 1.090648 7 Cl s
138 -1.030878 6 Cl s 173 1.030760 7 Cl s
139 0.706347 6 Cl s 174 -0.706266 7 Cl s
140 -0.336164 6 Cl s 175 0.336128 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157580D+02
MO Center= 1.9D+00, 2.7D-01, -9.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.852323 8 Cl s 206 -1.488917 8 Cl s
208 -1.408345 8 Cl s 209 0.966600 8 Cl s
227 -0.613436 8 Cl s 123 0.482513 5 C px
210 -0.466267 8 Cl s 211 0.425512 8 Cl s
157 0.360322 6 Cl s 192 0.360424 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157927D+02
MO Center= -2.9D-01, 6.2D-01, -8.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.309985 6 Cl s 172 -1.310071 7 Cl s
122 1.254764 5 C s 136 1.052840 6 Cl s
171 1.052910 7 Cl s 138 0.997153 6 Cl s
173 0.997219 7 Cl s 123 -0.738581 5 C px
41 -0.690767 2 N s 139 -0.686515 6 Cl s
center of mass
--------------
x = 0.01328754 y = 0.01658664 z = -0.02881545
moments of inertia (a.u.)
------------------
1742.130992162313 -176.931091383004 356.466627132102
-176.931091383004 1900.120453755640 272.506060704895
356.466627132102 272.506060704895 1532.258781903019
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.036301 -0.094553 -0.094553 0.152806
1 0 1 0 0.063769 -0.004252 -0.004252 0.072273
1 0 0 1 -0.083574 0.037802 0.037802 -0.159179
2 2 0 0 -48.332793 -231.420960 -231.420960 414.509128
2 1 1 0 0.577083 -43.536851 -43.536851 87.650786
2 1 0 1 -0.422212 88.212387 88.212387 -176.846986
2 0 2 0 -47.944825 -192.499647 -192.499647 337.054468
2 0 1 1 1.384727 69.419712 69.419712 -137.454697
2 0 0 2 -48.829625 -285.104587 -285.104587 521.379550
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.003315 -2.972298 4.733014 0.000080 0.000310 -0.000569
2 N -1.557949 -1.687707 2.989789 -0.000090 -0.000338 0.000745
3 O -3.477609 -0.800400 2.252489 0.000196 0.000052 -0.000222
4 O 0.852964 -1.140716 1.439049 -0.000441 -0.000264 0.000477
5 C 0.662549 0.335428 -0.701725 0.000837 0.000023 -0.000292
6 Cl -1.327731 -1.052993 -3.085134 -0.000181 -0.000059 -0.000115
7 Cl -0.395654 3.497576 -0.030431 -0.000129 0.000178 0.000036
8 Cl 3.847316 0.448415 -1.841715 -0.000272 0.000098 -0.000059
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 22.17 |
----------------------------------------
| WALL | 0.02 | 22.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -1699.14184618 -2.3D-05 0.00060 0.00021 0.00393 0.00865 801.9
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18288 -0.00060
2 Stretch 2 3 1.18517 -0.00007
3 Stretch 2 4 1.54430 -0.00018
4 Stretch 4 5 1.37974 0.00047
5 Stretch 5 6 1.79995 0.00021
6 Stretch 5 7 1.79995 0.00021
7 Stretch 5 8 1.79102 -0.00023
8 Bend 1 2 3 134.19343 0.00021
9 Bend 1 2 4 108.48977 -0.00008
10 Bend 2 4 5 118.82146 0.00002
11 Bend 3 2 4 117.31679 -0.00013
12 Bend 4 5 6 112.76560 -0.00007
13 Bend 4 5 7 112.76827 -0.00006
14 Bend 4 5 8 103.10475 0.00028
15 Bend 6 5 7 109.61684 -0.00006
16 Bend 6 5 8 109.16003 -0.00003
17 Bend 7 5 8 109.15857 -0.00004
18 Torsion 1 2 4 5 179.98473 -0.00005
19 Torsion 2 4 5 6 -62.41405 0.00009
20 Torsion 2 4 5 7 62.40557 -0.00009
21 Torsion 2 4 5 8 179.99554 0.00000
22 Torsion 3 2 4 5 0.02409 0.00005
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 803.4
Time prior to 1st pass: 803.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418451847 -2.35D+03 5.12D-05 2.46D-05 811.7
d= 0,ls=0.0,diis 2 -1699.1418491398 -3.96D-06 8.41D-06 6.97D-07 819.8
d= 0,ls=0.0,diis 3 -1699.1418490878 5.20D-08 3.95D-06 1.41D-06 828.0
Total DFT energy = -1699.141849087797
One electron energy = -3644.993553378394
Coulomb energy = 1413.663908002179
Exchange-Corr. energy = -122.693145507983
Nuclear repulsion energy = 654.880941796400
Numeric. integr. density = 88.000001613124
Total iterative time = 24.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015935D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.653169 6 Cl s 136 0.411040 6 Cl s
172 0.034408 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -2.1D-01, 1.8D+00, -2.1D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.653169 7 Cl s 171 0.411040 7 Cl s
137 -0.034409 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924744D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551282 3 O s 56 0.469701 3 O s
Vector 5 Occ=2.000000D+00 E=-1.924661D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551301 4 O s 83 0.469693 4 O s
Vector 6 Occ=2.000000D+00 E=-1.924427D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551285 1 O s 2 0.469711 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465568D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557537 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043224D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563357 5 C s 110 0.463509 5 C s
Vector 9 Occ=2.000000D+00 E=-9.507722D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610144 8 Cl s 208 0.497732 8 Cl s
207 -0.326969 8 Cl s 206 -0.121798 8 Cl s
210 0.060532 8 Cl s 227 0.045425 8 Cl s
123 -0.042170 5 C px 122 0.036357 5 C s
157 -0.032867 6 Cl s 192 -0.032862 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503208D+00
MO Center= -6.8D-01, -4.6D-01, -1.6D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.597677 6 Cl s 138 0.487568 6 Cl s
137 -0.320294 6 Cl s 174 0.122540 7 Cl s
136 -0.119312 6 Cl s 173 0.100069 7 Cl s
172 -0.065720 7 Cl s 140 0.059598 6 Cl s
122 0.057238 5 C s 192 -0.036819 7 Cl s
Vector 11 Occ=2.000000D+00 E=-9.503206D+00
MO Center= -2.3D-01, 1.8D+00, -8.2D-02, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.597715 7 Cl s 173 0.487554 7 Cl s
172 -0.320293 7 Cl s 139 -0.122727 6 Cl s
171 -0.119312 7 Cl s 138 -0.100003 6 Cl s
137 0.065713 6 Cl s 175 0.059361 7 Cl s
122 0.037735 5 C s 157 -0.034467 6 Cl s
Vector 12 Occ=2.000000D+00 E=-7.273344D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.159749 8 Cl px 214 -0.417558 8 Cl pz
215 0.313627 8 Cl px 217 -0.112920 8 Cl pz
218 0.050022 8 Cl px 213 0.042924 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.268578D+00
MO Center= -6.8D-01, -4.2D-01, -1.5D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.837997 6 Cl pz 142 0.688477 6 Cl px
143 0.508789 6 Cl py 178 0.273268 7 Cl py
147 0.226614 6 Cl pz 145 0.186180 6 Cl px
146 0.137587 6 Cl py 177 -0.087197 7 Cl px
181 0.073897 7 Cl py 179 0.061905 7 Cl pz
Vector 14 Occ=2.000000D+00 E=-7.268576D+00
MO Center= -2.4D-01, 1.7D+00, -1.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.115598 7 Cl py 177 -0.355889 7 Cl px
181 0.301684 7 Cl py 179 0.252765 7 Cl pz
144 -0.205274 6 Cl pz 142 -0.168631 6 Cl px
143 -0.124648 6 Cl py 180 -0.096239 7 Cl px
182 0.068354 7 Cl pz 147 -0.055512 6 Cl pz
Vector 15 Occ=2.000000D+00 E=-7.261977D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.942574 8 Cl pz 213 -0.707545 8 Cl py
212 0.365548 8 Cl px 217 0.254799 8 Cl pz
216 -0.191265 8 Cl py 215 0.098813 8 Cl px
220 0.039795 8 Cl pz 219 -0.029875 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.261750D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.010069 8 Cl py 214 0.678034 8 Cl pz
216 0.273040 8 Cl py 212 0.206736 8 Cl px
217 0.183285 8 Cl pz 215 0.055885 8 Cl px
219 0.042639 8 Cl py 220 0.028622 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.257553D+00
MO Center= -6.9D-01, -5.1D-01, -1.6D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.852589 6 Cl py 144 -0.804599 6 Cl pz
142 0.349269 6 Cl px 146 0.230472 6 Cl py
147 -0.217501 6 Cl pz 179 0.152647 7 Cl pz
145 0.094415 6 Cl px 178 -0.044924 7 Cl py
182 0.041264 7 Cl pz 149 0.036027 6 Cl py
Vector 18 Occ=2.000000D+00 E=-7.257551D+00
MO Center= -2.2D-01, 1.8D+00, -4.5D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.150142 7 Cl pz 178 -0.338148 7 Cl py
182 0.310907 7 Cl pz 177 -0.243119 7 Cl px
143 -0.113272 6 Cl py 144 0.106773 6 Cl pz
181 -0.091409 7 Cl py 180 -0.065720 7 Cl px
185 0.048597 7 Cl pz 142 -0.046247 6 Cl px
Vector 19 Occ=2.000000D+00 E=-7.257373D+00
MO Center= -7.0D-01, -5.3D-01, -1.6D+00, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.940902 6 Cl px 143 -0.708814 6 Cl py
144 -0.342664 6 Cl pz 145 0.254344 6 Cl px
146 -0.191606 6 Cl py 177 -0.123660 7 Cl px
147 -0.092629 6 Cl pz 148 0.039736 6 Cl px
179 -0.035534 7 Cl pz 180 -0.033428 7 Cl px
Vector 20 Occ=2.000000D+00 E=-7.257372D+00
MO Center= -2.2D-01, 1.8D+00, -3.5D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.145789 7 Cl px 179 0.327830 7 Cl pz
180 0.309729 7 Cl px 178 0.291252 7 Cl py
142 0.101622 6 Cl px 182 0.088618 7 Cl pz
181 0.078731 7 Cl py 143 -0.076412 6 Cl py
183 0.048391 7 Cl px 144 -0.037086 6 Cl pz
Vector 21 Occ=2.000000D+00 E=-1.340528D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420650 2 N s 60 0.266765 3 O s
6 0.263661 1 O s 10 0.177441 1 O s
64 0.175631 3 O s 29 -0.146690 2 N s
37 0.116543 2 N s 41 0.114564 2 N s
87 0.096512 4 O s 91 0.096324 4 O s
Vector 22 Occ=2.000000D+00 E=-1.175968D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357339 1 O s 60 -0.355393 3 O s
64 -0.264325 3 O s 10 0.261918 1 O s
34 0.136393 2 N px 36 0.136399 2 N pz
2 -0.123369 1 O s 56 0.122898 3 O s
35 -0.119496 2 N py 30 0.098744 2 N px
Vector 23 Occ=2.000000D+00 E=-1.132304D+00
MO Center= 2.5D-01, -4.4D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.474402 4 O s 91 0.409364 4 O s
114 0.224826 5 C s 83 -0.165380 4 O s
82 -0.103340 4 O s 122 -0.099138 5 C s
60 -0.097122 3 O s 95 -0.093272 4 O s
6 -0.083538 1 O s 110 -0.080181 5 C s
Vector 24 Occ=2.000000D+00 E=-9.392101D-01
MO Center= 3.6D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.539156 5 C s 123 -0.290455 5 C px
157 -0.279131 6 Cl s 192 -0.279098 7 Cl s
210 -0.279653 8 Cl s 211 -0.266855 8 Cl s
140 -0.257370 6 Cl s 175 -0.257361 7 Cl s
141 -0.250013 6 Cl s 176 -0.250012 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.644710D-01
MO Center= 9.4D-01, 3.4D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.476495 8 Cl s 211 0.428030 8 Cl s
209 -0.310838 8 Cl s 140 -0.264361 6 Cl s
175 -0.264340 7 Cl s 141 -0.240461 6 Cl s
176 -0.240442 7 Cl s 139 0.173160 6 Cl s
174 0.173147 7 Cl s 208 -0.167774 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.612284D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.431159 6 Cl s 175 -0.431174 7 Cl s
141 0.390885 6 Cl s 176 -0.390896 7 Cl s
139 -0.281889 6 Cl s 174 0.281898 7 Cl s
138 -0.152276 6 Cl s 173 0.152281 7 Cl s
157 -0.105939 6 Cl s 192 0.105912 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.559560D-01
MO Center= -9.4D-02, -5.7D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.261111 2 N s 33 0.252178 2 N s
210 0.203628 8 Cl s 10 -0.198263 1 O s
6 -0.196729 1 O s 64 -0.193127 3 O s
211 0.192980 8 Cl s 122 -0.182825 5 C s
60 -0.166414 3 O s 90 0.165853 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.543861D-01
MO Center= -9.3D-01, -6.8D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312437 3 O s 60 0.281566 3 O s
33 -0.263604 2 N s 10 0.257225 1 O s
6 0.221706 1 O s 37 -0.190795 2 N s
114 -0.176839 5 C s 61 -0.131199 3 O px
34 0.123354 2 N px 118 -0.115818 5 C s
Vector 29 Occ=2.000000D+00 E=-6.259259D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277316 2 N py 36 0.186124 2 N pz
31 0.183447 2 N py 39 0.160826 2 N py
62 0.153608 3 O py 8 0.151792 1 O py
32 0.123124 2 N pz 66 0.111378 3 O py
40 0.107942 2 N pz 12 0.107302 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085584D-01
MO Center= -2.2D-01, -1.5D-01, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.492642 5 C s 114 -0.260398 5 C s
118 -0.237052 5 C s 141 0.204337 6 Cl s
176 0.204337 7 Cl s 140 0.190396 6 Cl s
175 0.190397 7 Cl s 87 0.169491 4 O s
91 0.165628 4 O s 10 -0.162272 1 O s
Vector 31 Occ=2.000000D+00 E=-5.953596D-01
MO Center= -9.9D-01, -8.1D-01, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.285058 1 O s 64 -0.277564 3 O s
6 0.212084 1 O s 60 -0.207485 3 O s
61 0.199184 3 O px 9 0.180913 1 O pz
34 -0.154989 2 N px 57 0.140426 3 O px
36 -0.132991 2 N pz 5 0.128175 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.302051D-01
MO Center= 8.3D-01, -1.1D-01, -9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.250107 8 Cl px 211 0.223354 8 Cl s
122 -0.181559 5 C s 115 -0.173730 5 C px
210 0.169223 8 Cl s 212 -0.166855 8 Cl px
117 0.154503 5 C pz 88 -0.144579 4 O px
91 -0.142740 4 O s 90 -0.131728 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.245105D-01
MO Center= -4.3D-02, 2.4D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207329 5 C py 187 -0.201800 7 Cl py
141 0.173054 6 Cl s 176 -0.173036 7 Cl s
151 -0.164472 6 Cl px 153 -0.159897 6 Cl pz
89 0.143823 4 O py 117 0.139230 5 C pz
140 0.137680 6 Cl s 175 -0.137665 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.862688D-01
MO Center= 6.0D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299333 5 C s 91 -0.210058 4 O s
123 -0.187500 5 C px 115 0.182136 5 C px
87 -0.177966 4 O s 221 -0.157551 8 Cl px
157 -0.151653 6 Cl s 192 -0.151622 7 Cl s
152 -0.143752 6 Cl py 187 0.142549 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.079684D-01
MO Center= 3.8D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.245288 4 O px 92 0.218016 4 O px
84 0.168461 4 O px 7 0.161631 1 O px
11 0.143584 1 O px 223 0.139874 8 Cl pz
61 0.138361 3 O px 221 0.130323 8 Cl px
186 -0.127483 7 Cl px 222 -0.120705 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.017072D-01
MO Center= -8.8D-01, -8.0D-01, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.253644 1 O py 62 -0.223688 3 O py
12 0.216929 1 O py 66 -0.195107 3 O py
4 0.173533 1 O py 9 0.170034 1 O pz
58 -0.153540 3 O py 63 -0.150047 3 O pz
13 0.145424 1 O pz 67 -0.130868 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.957988D-01
MO Center= 3.4D-02, -1.9D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.259707 4 O py 93 0.239135 4 O py
85 0.179041 4 O py 90 0.174317 4 O pz
94 0.160496 4 O pz 151 0.159215 6 Cl px
62 -0.148962 3 O py 222 -0.143987 8 Cl py
66 -0.127367 3 O py 186 -0.122818 7 Cl px
Vector 38 Occ=2.000000D+00 E=-3.857997D-01
MO Center= -8.2D-01, -8.0D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.320994 1 O px 11 0.276333 1 O px
3 0.221052 1 O px 63 0.217006 3 O pz
67 0.188499 3 O pz 59 0.150457 3 O pz
62 -0.129908 3 O py 186 0.126740 7 Cl px
151 0.109261 6 Cl px 66 -0.106397 3 O py
Vector 39 Occ=2.000000D+00 E=-3.722217D-01
MO Center= -1.9D-01, 3.8D-01, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.305096 7 Cl pz 152 -0.261395 6 Cl py
153 0.212224 6 Cl pz 179 -0.189925 7 Cl pz
191 0.186948 7 Cl pz 143 0.162778 6 Cl py
155 -0.162299 6 Cl py 122 0.156785 5 C s
185 0.143169 7 Cl pz 144 -0.132546 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.675927D-01
MO Center= 6.5D-01, 2.4D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288541 8 Cl py 153 0.246686 6 Cl pz
187 0.246084 7 Cl py 223 0.193788 8 Cl pz
225 0.182174 8 Cl py 213 -0.179452 8 Cl py
144 -0.156980 6 Cl pz 178 -0.157517 7 Cl py
156 0.140653 6 Cl pz 190 0.138033 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.577531D-01
MO Center= 2.0D-01, 1.0D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288288 8 Cl pz 186 -0.219586 7 Cl px
151 -0.200636 6 Cl px 214 -0.178797 8 Cl pz
222 -0.178756 8 Cl py 226 0.174716 8 Cl pz
63 0.160784 3 O pz 88 -0.149305 4 O px
67 0.144432 3 O pz 92 -0.140735 4 O px
Vector 42 Occ=2.000000D+00 E=-3.397006D-01
MO Center= 6.8D-01, 3.6D-01, -7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.263361 8 Cl pz 151 0.235496 6 Cl px
186 0.232208 7 Cl px 221 0.221404 8 Cl px
222 -0.221980 8 Cl py 226 0.176900 8 Cl pz
188 -0.171419 7 Cl pz 153 -0.161145 6 Cl pz
214 -0.161931 8 Cl pz 154 0.152916 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.374054D-01
MO Center= -1.6D-01, 4.7D-01, -6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.381075 7 Cl pz 152 0.335895 6 Cl py
191 0.250273 7 Cl pz 179 -0.233350 7 Cl pz
155 0.219839 6 Cl py 143 -0.205241 6 Cl py
153 -0.177183 6 Cl pz 185 0.177106 7 Cl pz
149 0.155637 6 Cl py 222 0.147877 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.264853D-01
MO Center= 3.2D-01, 5.1D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.336291 7 Cl px 222 -0.281562 8 Cl py
151 -0.276955 6 Cl px 189 0.230037 7 Cl px
177 -0.204909 7 Cl px 152 0.194667 6 Cl py
225 -0.191583 8 Cl py 154 -0.189257 6 Cl px
223 -0.189056 8 Cl pz 213 0.171116 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.168802D-01
MO Center= -9.6D-01, -9.1D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367346 2 N py 35 0.317675 2 N py
157 -0.251674 6 Cl s 192 0.249449 7 Cl s
40 0.246965 2 N pz 66 -0.245181 3 O py
12 -0.242853 1 O py 36 0.213674 2 N pz
62 -0.211453 3 O py 8 -0.210044 1 O py
Vector 46 Occ=0.000000D+00 E=-8.721814D-02
MO Center= 1.4D-01, -4.6D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.080060 2 N s 227 -1.079108 8 Cl s
123 0.943251 5 C px 37 0.590091 2 N s
157 0.523261 6 Cl s 192 0.525008 7 Cl s
68 -0.385806 3 O s 228 0.307375 8 Cl px
91 -0.291701 4 O s 33 0.267788 2 N s
Vector 47 Occ=0.000000D+00 E=-7.167101D-02
MO Center= 1.5D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.382248 5 C s 157 -1.671101 6 Cl s
192 -1.671367 7 Cl s 227 -1.131063 8 Cl s
118 0.871395 5 C s 125 -0.581286 5 C pz
194 0.504121 7 Cl py 124 0.452814 5 C py
114 0.441935 5 C s 228 0.414569 8 Cl px
Vector 48 Occ=0.000000D+00 E=-1.580972D-02
MO Center= -1.8D-01, 4.8D-01, -6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.238475 6 Cl s 192 -1.233788 7 Cl s
124 0.797610 5 C py 194 0.575118 7 Cl py
125 0.534797 5 C pz 120 0.472673 5 C py
160 0.459779 6 Cl pz 158 0.416138 6 Cl px
121 0.316854 5 C pz 190 0.316908 7 Cl py
Vector 49 Occ=0.000000D+00 E=-1.255658D-02
MO Center= 3.8D-01, 6.8D-02, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.565283 5 C s 123 -1.516277 5 C px
227 1.495855 8 Cl s 157 -1.466468 6 Cl s
192 -1.471104 7 Cl s 194 0.712430 7 Cl py
95 -0.651058 4 O s 160 -0.641640 6 Cl pz
14 -0.565621 1 O s 228 -0.542772 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.100549D-02
MO Center= 7.1D-01, 2.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.434970 8 Cl s 123 -3.583413 5 C px
122 -3.391878 5 C s 41 -2.690282 2 N s
228 -1.497630 8 Cl px 157 -1.112009 6 Cl s
192 -1.111990 7 Cl s 68 1.010272 3 O s
14 0.997132 1 O s 125 0.898272 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.727334D-02
MO Center= 3.7D-01, -2.8D-02, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.921460 2 N s 14 -2.277040 1 O s
122 1.357208 5 C s 157 -1.078687 6 Cl s
192 -1.069257 7 Cl s 44 1.021763 2 N pz
68 -0.857492 3 O s 125 -0.848202 5 C pz
228 -0.792972 8 Cl px 124 0.694451 5 C py
Vector 52 Occ=0.000000D+00 E= 3.838322D-02
MO Center= -4.9D-02, 3.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.909383 6 Cl s 192 -1.911581 7 Cl s
124 1.416241 5 C py 194 1.234387 7 Cl py
125 0.947575 5 C pz 160 0.893480 6 Cl pz
159 0.729672 6 Cl py 158 0.666354 6 Cl px
195 0.427955 7 Cl pz 190 -0.346499 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.368225D-02
MO Center= -5.3D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.924214 5 C s 123 -2.759999 5 C px
157 -2.674972 6 Cl s 192 -2.674381 7 Cl s
14 2.396623 1 O s 227 2.204273 8 Cl s
41 -1.636907 2 N s 44 -1.488601 2 N pz
68 -1.381823 3 O s 194 1.339298 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.059235D-02
MO Center= -8.4D-02, -1.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.684322 5 C s 125 -3.058122 5 C pz
124 2.047907 5 C py 157 -1.832333 6 Cl s
192 -1.835862 7 Cl s 227 -1.786013 8 Cl s
14 1.715434 1 O s 44 -1.422281 2 N pz
195 1.317684 7 Cl pz 159 -1.281030 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.416446D-02
MO Center= 3.9D-01, 3.1D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.979211 5 C py 157 2.579442 6 Cl s
192 -2.560874 7 Cl s 125 2.007009 5 C pz
229 -0.939867 8 Cl py 158 0.761462 6 Cl px
193 -0.759020 7 Cl px 230 -0.628962 8 Cl pz
123 0.617427 5 C px 195 0.493980 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.523484D-02
MO Center= 4.9D-01, 4.9D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.907661 5 C s 157 -3.351298 6 Cl s
192 -3.366049 7 Cl s 123 -2.805230 5 C px
68 -2.252341 3 O s 42 -1.866964 2 N px
41 1.385299 2 N s 95 1.076565 4 O s
124 0.954245 5 C py 159 -0.778481 6 Cl py
Vector 57 Occ=0.000000D+00 E= 8.391193D-02
MO Center= -1.1D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.298477 5 C px 68 -2.798941 3 O s
227 -2.482685 8 Cl s 42 -2.355741 2 N px
95 1.546630 4 O s 14 1.304363 1 O s
41 1.194368 2 N s 228 1.180296 8 Cl px
125 -1.086884 5 C pz 43 0.991328 2 N py
Vector 58 Occ=0.000000D+00 E= 9.105998D-02
MO Center= 4.6D-01, 3.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.996451 6 Cl s 192 -1.993954 7 Cl s
124 1.383562 5 C py 125 0.930824 5 C pz
229 0.569780 8 Cl py 154 0.546926 6 Cl px
190 0.503844 7 Cl py 120 0.460592 5 C py
225 -0.438427 8 Cl py 158 -0.434238 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.796416D-02
MO Center= 1.7D-01, 7.0D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.613355 5 C s 227 -8.073264 8 Cl s
41 7.497441 2 N s 125 -4.812772 5 C pz
123 4.311680 5 C px 124 2.348182 5 C py
157 -2.180511 6 Cl s 192 -2.180250 7 Cl s
95 -1.912386 4 O s 14 -1.776728 1 O s
Vector 60 Occ=0.000000D+00 E= 1.090820D-01
MO Center= 3.0D-01, 1.8D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.987449 5 C s 157 -10.801660 6 Cl s
192 -10.801986 7 Cl s 123 -7.974769 5 C px
41 -3.856396 2 N s 194 3.581423 7 Cl py
160 -3.072968 6 Cl pz 124 2.423251 5 C py
44 2.104906 2 N pz 159 -1.718168 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.185138D-01
MO Center= 3.3D-01, 1.8D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.174383 5 C s 227 -11.144131 8 Cl s
157 -9.627765 6 Cl s 192 -9.617657 7 Cl s
125 -5.305392 5 C pz 228 3.640095 8 Cl px
124 3.298796 5 C py 95 -3.173515 4 O s
42 2.682063 2 N px 158 -2.551509 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.189667D-01
MO Center= 7.2D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.890814 8 Cl py 124 1.749991 5 C py
192 -1.479593 7 Cl s 157 1.463151 6 Cl s
193 1.426220 7 Cl px 230 -1.270536 8 Cl pz
125 1.167797 5 C pz 158 -1.148754 6 Cl px
160 0.990595 6 Cl pz 194 0.781496 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.206249D-01
MO Center= -2.7D-01, 5.3D-01, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.734443 5 C py 157 5.962480 6 Cl s
192 -5.955104 7 Cl s 125 4.518575 5 C pz
195 -1.886960 7 Cl pz 159 -1.691987 6 Cl py
160 1.518728 6 Cl pz 123 1.385804 5 C px
193 -1.388408 7 Cl px 158 1.272642 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.271558D-01
MO Center= -3.3D-01, -6.2D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.208058 5 C s 157 -10.237049 6 Cl s
192 -10.256064 7 Cl s 227 -7.281846 8 Cl s
68 -5.712873 3 O s 95 -4.047995 4 O s
14 3.859354 1 O s 44 -3.446734 2 N pz
123 -2.799419 5 C px 43 2.762591 2 N py
Vector 65 Occ=0.000000D+00 E= 1.360117D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.985061 6 Cl s 192 -5.962434 7 Cl s
124 4.780450 5 C py 125 3.216340 5 C pz
43 -1.728023 2 N py 158 1.672686 6 Cl px
194 1.644738 7 Cl py 193 -1.200482 7 Cl px
44 -1.153231 2 N pz 160 1.081156 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.458557D-01
MO Center= 3.2D-01, 1.6D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.105152 5 C s 157 -9.198938 6 Cl s
192 -9.206034 7 Cl s 227 -7.047682 8 Cl s
41 -4.187581 2 N s 42 -3.557072 2 N px
194 2.701988 7 Cl py 123 2.419679 5 C px
158 -2.317939 6 Cl px 68 -1.941886 3 O s
Vector 67 Occ=0.000000D+00 E= 1.611529D-01
MO Center= -1.1D+00, -3.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.191079 5 C px 227 -11.407734 8 Cl s
157 8.581721 6 Cl s 192 8.571012 7 Cl s
122 -7.900277 5 C s 125 -3.208947 5 C pz
95 2.965989 4 O s 160 2.908144 6 Cl pz
194 -2.836115 7 Cl py 41 2.731741 2 N s
Vector 68 Occ=0.000000D+00 E= 1.710927D-01
MO Center= -2.9D-01, 4.1D-02, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.404707 6 Cl s 192 -5.415726 7 Cl s
194 2.258157 7 Cl py 160 1.808334 6 Cl pz
124 1.321768 5 C py 158 1.148972 6 Cl px
159 0.924356 6 Cl py 125 0.877747 5 C pz
141 -0.755901 6 Cl s 176 0.756661 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.778361D-01
MO Center= 4.3D-01, -3.9D-03, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.263279 2 N s 122 -8.801304 5 C s
125 -5.966701 5 C pz 123 3.445369 5 C px
124 3.297921 5 C py 44 -1.795914 2 N pz
14 -1.750552 1 O s 230 1.732420 8 Cl pz
42 1.317904 2 N px 195 1.309746 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.950364D-01
MO Center= -3.1D-01, 1.2D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 35.838036 5 C s 227 -16.440419 8 Cl s
157 -9.942293 6 Cl s 192 -9.942825 7 Cl s
125 -7.042827 5 C pz 228 4.366604 8 Cl px
124 4.286807 5 C py 41 -2.660482 2 N s
123 2.170071 5 C px 159 -1.999310 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.236606D-01
MO Center= -4.0D-02, -2.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.448267 5 C s 123 -22.645831 5 C px
157 -18.500898 6 Cl s 192 -18.513804 7 Cl s
227 15.601899 8 Cl s 41 -11.035692 2 N s
194 4.672927 7 Cl py 68 4.019479 3 O s
160 -4.021131 6 Cl pz 44 3.336352 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.408546D-01
MO Center= -9.4D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.283302 6 Cl s 192 -7.251708 7 Cl s
124 4.084927 5 C py 125 2.739892 5 C pz
194 2.150275 7 Cl py 160 2.013611 6 Cl pz
16 -1.382881 1 O py 70 1.084463 3 O py
17 -0.927142 1 O pz 43 0.867899 2 N py
Vector 73 Occ=0.000000D+00 E= 2.473561D-01
MO Center= -3.2D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.213701 5 C s 157 -18.637922 6 Cl s
192 -18.654273 7 Cl s 123 -14.121790 5 C px
41 -7.584747 2 N s 194 4.752677 7 Cl py
227 4.285071 8 Cl s 160 -3.922475 6 Cl pz
42 3.172619 2 N px 124 2.732069 5 C py
Vector 74 Occ=0.000000D+00 E= 2.528609D-01
MO Center= -3.8D-01, -8.0D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.563321 5 C s 227 -12.828202 8 Cl s
41 -9.214596 2 N s 123 6.276684 5 C px
42 -5.129320 2 N px 14 4.506639 1 O s
228 2.742387 8 Cl px 157 -2.425138 6 Cl s
124 -2.260418 5 C py 98 2.095529 4 O pz
Vector 75 Occ=0.000000D+00 E= 2.530450D-01
MO Center= -5.3D-01, -4.8D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.010960 7 Cl s 157 -5.636034 6 Cl s
124 -5.443541 5 C py 125 -3.847586 5 C pz
43 2.565596 2 N py 122 -2.376200 5 C s
123 -2.082652 5 C px 44 1.947059 2 N pz
70 -1.849199 3 O py 227 1.793803 8 Cl s
Vector 76 Occ=0.000000D+00 E= 2.621474D-01
MO Center= -3.7D-01, -8.3D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.690045 8 Cl s 123 -10.257747 5 C px
122 -7.617657 5 C s 125 5.410035 5 C pz
44 -4.279083 2 N pz 228 -3.001401 8 Cl px
43 2.936344 2 N py 14 2.737196 1 O s
68 -2.145553 3 O s 41 -2.133191 2 N s
Vector 77 Occ=0.000000D+00 E= 2.724241D-01
MO Center= -3.9D-01, -4.7D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.959516 8 Cl s 123 -11.528654 5 C px
41 -7.704577 2 N s 122 -6.398567 5 C s
95 3.302427 4 O s 228 -2.905484 8 Cl px
14 2.798556 1 O s 125 2.513088 5 C pz
192 -2.382591 7 Cl s 157 -2.368106 6 Cl s
Vector 78 Occ=0.000000D+00 E= 2.957953D-01
MO Center= 8.5D-02, -6.5D-01, 9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.116620 5 C py 157 6.433012 6 Cl s
192 -6.410454 7 Cl s 125 4.776103 5 C pz
97 -2.913455 4 O py 43 2.853809 2 N py
98 -1.954443 4 O pz 44 1.915410 2 N pz
70 -1.526654 3 O py 123 1.469984 5 C px
Vector 79 Occ=0.000000D+00 E= 3.008713D-01
MO Center= 2.8D-01, -3.0D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.665053 5 C s 41 -20.662671 2 N s
157 -17.444875 6 Cl s 192 -17.442534 7 Cl s
123 -9.852381 5 C px 68 5.545218 3 O s
44 4.973601 2 N pz 96 -4.366305 4 O px
194 4.329505 7 Cl py 160 -3.430889 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.125428D-01
MO Center= -3.4D-01, -8.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.532285 5 C s 157 -11.310465 6 Cl s
192 -11.337819 7 Cl s 123 -5.376842 5 C px
68 -5.288641 3 O s 41 4.890255 2 N s
14 -4.535606 1 O s 42 -3.657172 2 N px
95 -3.655179 4 O s 194 2.908620 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.326004D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.940616 5 C py 125 1.976672 5 C pz
194 -1.142155 7 Cl py 43 -1.008468 2 N py
190 0.963679 7 Cl py 229 -0.941736 8 Cl py
160 -0.879566 6 Cl pz 159 -0.846348 6 Cl py
97 -0.792653 4 O py 156 0.738790 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.341116D-01
MO Center= 7.2D-03, 7.2D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.795218 4 O s 42 -3.760871 2 N px
44 3.623944 2 N pz 227 -2.567234 8 Cl s
14 -2.388403 1 O s 228 1.846706 8 Cl px
43 -1.660566 2 N py 71 -1.618211 3 O pz
15 1.605377 1 O px 68 -1.326276 3 O s
Vector 83 Occ=0.000000D+00 E= 3.409768D-01
MO Center= -3.9D-01, -2.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.624466 5 C s 123 -12.931710 5 C px
227 11.257297 8 Cl s 68 -10.353988 3 O s
157 -8.705141 6 Cl s 192 -8.703195 7 Cl s
125 5.925551 5 C pz 42 -5.380681 2 N px
98 4.563533 4 O pz 95 -3.732177 4 O s
Vector 84 Occ=0.000000D+00 E= 3.656983D-01
MO Center= -2.7D-01, -3.7D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.321541 5 C s 157 -13.794725 6 Cl s
192 -13.790449 7 Cl s 123 -10.095571 5 C px
95 -9.440867 4 O s 14 6.979964 1 O s
41 -6.236583 2 N s 44 -3.724677 2 N pz
194 3.648548 7 Cl py 160 -3.393124 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.785838D-01
MO Center= -3.8D-01, 4.0D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.081907 7 Cl s 157 1.071559 6 Cl s
155 0.944198 6 Cl py 190 0.875458 7 Cl py
195 -0.861544 7 Cl pz 191 0.774647 7 Cl pz
159 -0.738270 6 Cl py 154 0.555826 6 Cl px
124 0.525726 5 C py 43 0.518598 2 N py
Vector 86 Occ=0.000000D+00 E= 3.969354D-01
MO Center= -1.7D-01, -4.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.646754 8 Cl s 123 9.818662 5 C px
95 8.742137 4 O s 68 -7.736007 3 O s
42 -7.657456 2 N px 14 6.275518 1 O s
157 2.928645 6 Cl s 192 2.928098 7 Cl s
118 -2.858523 5 C s 228 2.458008 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.028970D-01
MO Center= -3.4D-01, 4.1D-01, -5.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.619594 5 C s 41 -6.523128 2 N s
157 -4.188381 6 Cl s 192 -4.191468 7 Cl s
123 -4.107049 5 C px 125 3.337247 5 C pz
227 3.038003 8 Cl s 95 2.634191 4 O s
42 -2.448196 2 N px 96 -2.076179 4 O px
Vector 88 Occ=0.000000D+00 E= 4.094880D-01
MO Center= 4.0D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.923360 5 C py 190 1.348434 7 Cl py
121 1.290430 5 C pz 154 1.123937 6 Cl px
43 1.106876 2 N py 156 0.957858 6 Cl pz
141 0.909974 6 Cl s 176 -0.910647 7 Cl s
124 -0.814454 5 C py 44 0.749089 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.208864D-01
MO Center= 1.3D+00, 3.4D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.534653 8 Cl s 123 -8.227768 5 C px
14 -4.116002 1 O s 41 -3.354525 2 N s
157 -2.933093 6 Cl s 192 -2.932675 7 Cl s
98 2.110893 4 O pz 125 2.033919 5 C pz
44 1.890393 2 N pz 95 1.803100 4 O s
Vector 90 Occ=0.000000D+00 E= 4.238344D-01
MO Center= 2.0D-01, 4.3D-01, -6.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.996075 7 Cl px 43 0.952289 2 N py
124 -0.902352 5 C py 225 0.884749 8 Cl py
154 -0.802171 6 Cl px 193 -0.692660 7 Cl px
156 0.669452 6 Cl pz 158 0.650132 6 Cl px
44 0.620078 2 N pz 125 -0.606507 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.272442D-01
MO Center= 3.0D-02, 4.7D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.488535 1 O s 227 4.237179 8 Cl s
44 -3.348057 2 N pz 95 -3.080195 4 O s
68 -2.906646 3 O s 122 -2.869591 5 C s
123 -2.435616 5 C px 43 2.320993 2 N py
121 1.756496 5 C pz 125 1.644537 5 C pz
Vector 92 Occ=0.000000D+00 E= 4.275950D-01
MO Center= 7.9D-01, 4.6D-01, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.267714 8 Cl py 229 -1.243456 8 Cl py
193 1.100205 7 Cl px 189 -0.943667 7 Cl px
158 -0.871387 6 Cl px 226 0.856661 8 Cl pz
230 -0.837686 8 Cl pz 154 0.811292 6 Cl px
160 0.651621 6 Cl pz 159 0.579227 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323666D-01
MO Center= 3.8D-01, 2.2D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.139417 8 Cl s 14 -8.378565 1 O s
123 -8.207654 5 C px 42 7.019709 2 N px
122 -6.558911 5 C s 68 6.505371 3 O s
95 -3.081587 4 O s 43 -2.639060 2 N py
224 -2.132613 8 Cl px 41 2.094137 2 N s
Vector 94 Occ=0.000000D+00 E= 4.372179D-01
MO Center= -1.4D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.583809 5 C py 156 -1.330820 6 Cl pz
190 -1.116886 7 Cl py 195 -1.095530 7 Cl pz
191 1.084277 7 Cl pz 125 1.052620 5 C pz
159 -0.985958 6 Cl py 120 -0.899186 5 C py
155 0.748408 6 Cl py 160 0.731198 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.450585D-01
MO Center= 7.7D-01, 1.0D-01, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.617377 5 C s 157 -11.494452 6 Cl s
192 -11.491462 7 Cl s 95 -8.401853 4 O s
14 7.251207 1 O s 123 -5.743767 5 C px
227 -5.183021 8 Cl s 68 -4.265621 3 O s
44 -4.058047 2 N pz 43 3.097115 2 N py
Vector 96 Occ=0.000000D+00 E= 4.590246D-01
MO Center= 4.0D-01, 3.8D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.939399 2 N py 70 -0.787371 3 O py
44 0.645776 2 N pz 71 -0.530089 3 O pz
97 -0.506214 4 O py 238 0.419763 8 Cl d 0
225 0.386141 8 Cl py 192 0.359627 7 Cl s
204 0.356702 7 Cl d 1 98 -0.347673 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.712310D-01
MO Center= -3.7D-01, -3.6D-01, 6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.454450 5 C s 157 -13.115958 6 Cl s
192 -13.100821 7 Cl s 123 -11.174593 5 C px
14 9.064582 1 O s 68 -9.024767 3 O s
41 -6.898835 2 N s 227 6.652903 8 Cl s
95 -5.470465 4 O s 125 4.942351 5 C pz
Vector 98 Occ=0.000000D+00 E= 4.734003D-01
MO Center= 2.2D-01, 3.1D-01, -5.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.605921 5 C s 157 -9.418202 6 Cl s
192 -9.419827 7 Cl s 123 -5.413856 5 C px
14 -3.658072 1 O s 124 2.947654 5 C py
98 2.929811 4 O pz 125 -2.739936 5 C pz
227 2.422621 8 Cl s 194 1.835265 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.813932D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.842719 5 C s 68 -6.991234 3 O s
157 -4.965119 6 Cl s 192 -4.958268 7 Cl s
14 4.717314 1 O s 44 -3.357257 2 N pz
95 -3.039775 4 O s 42 -2.983731 2 N px
43 2.865469 2 N py 227 -2.218945 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.824525D-01
MO Center= -1.4D-01, 5.5D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.632739 6 Cl pz 225 0.582849 8 Cl py
191 -0.540040 7 Cl pz 195 0.454556 7 Cl pz
203 0.435098 7 Cl d 0 190 0.389947 7 Cl py
226 0.388740 8 Cl pz 43 -0.364319 2 N py
159 0.354454 6 Cl py 189 0.353298 7 Cl px
Vector 101 Occ=0.000000D+00 E= 5.367532D-01
MO Center= -4.6D-01, 1.4D-01, -7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.654264 5 C px 68 5.060935 3 O s
227 -4.898259 8 Cl s 95 4.622350 4 O s
14 -4.232515 1 O s 122 -3.940642 5 C s
157 2.888491 6 Cl s 192 2.869518 7 Cl s
44 2.418702 2 N pz 69 1.963860 3 O px
Vector 102 Occ=0.000000D+00 E= 5.404658D-01
MO Center= -1.3D-01, 3.0D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.784682 5 C s 123 -13.405087 5 C px
157 -12.758148 6 Cl s 192 -12.784529 7 Cl s
41 -9.736171 2 N s 227 7.589287 8 Cl s
95 -6.371372 4 O s 194 3.067606 7 Cl py
98 2.800503 4 O pz 160 -2.774434 6 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.434991D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.870238 6 Cl s 192 -5.831295 7 Cl s
124 4.103587 5 C py 125 2.757108 5 C pz
120 1.658605 5 C py 160 1.338747 6 Cl pz
155 1.316918 6 Cl py 194 1.310975 7 Cl py
191 1.238623 7 Cl pz 121 1.109324 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.955446D-01
MO Center= 5.9D-01, -1.1D-01, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.384287 5 C s 41 -11.813718 2 N s
157 -6.463393 6 Cl s 192 -6.461521 7 Cl s
98 3.923954 4 O pz 68 3.680704 3 O s
96 -3.501442 4 O px 123 -3.423238 5 C px
42 -1.986828 2 N px 44 1.925931 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.387225D-01
MO Center= 3.8D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.111892 7 Cl px 225 -1.057799 8 Cl py
154 -0.878978 6 Cl px 193 -0.804563 7 Cl px
155 0.761270 6 Cl py 229 0.746653 8 Cl py
226 -0.709909 8 Cl pz 158 0.664719 6 Cl px
159 -0.502040 6 Cl py 230 0.501117 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.461615D-01
MO Center= -1.2D-01, 4.3D-01, -6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.763690 6 Cl s 192 -3.762419 7 Cl s
190 1.062471 7 Cl py 120 1.046412 5 C py
124 1.035680 5 C py 194 0.976184 7 Cl py
154 0.873511 6 Cl px 160 0.846109 6 Cl pz
156 0.770777 6 Cl pz 121 0.702569 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.661843D-01
MO Center= 4.7D-01, 4.4D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.364077 5 C s 157 -11.760156 6 Cl s
192 -11.756871 7 Cl s 123 -9.156307 5 C px
227 6.832182 8 Cl s 41 -6.638096 2 N s
194 2.753065 7 Cl py 98 2.708789 4 O pz
95 -2.322923 4 O s 160 -2.223707 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.976197D-01
MO Center= 9.3D-03, 3.5D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.830113 5 C s 123 -9.137947 5 C px
227 8.455759 8 Cl s 41 -6.474232 2 N s
157 -6.267879 6 Cl s 192 -6.270445 7 Cl s
125 3.065026 5 C pz 98 1.778268 4 O pz
194 1.633705 7 Cl py 95 -1.585105 4 O s
Vector 109 Occ=0.000000D+00 E= 7.261275D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.324151 6 Cl s 192 -3.314546 7 Cl s
124 2.741738 5 C py 125 1.838955 5 C pz
39 1.634578 2 N py 40 1.101208 2 N pz
43 -1.038260 2 N py 158 0.728516 6 Cl px
44 -0.696208 2 N pz 35 -0.621145 2 N py
Vector 110 Occ=0.000000D+00 E= 7.356190D-01
MO Center= 4.6D-01, -9.0D-02, -6.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.103358 8 Cl s 123 -8.474719 5 C px
157 -4.473680 6 Cl s 192 -4.468752 7 Cl s
118 -2.901215 5 C s 14 -2.467359 1 O s
40 2.006223 2 N pz 228 -1.763293 8 Cl px
68 1.705269 3 O s 95 1.619349 4 O s
Vector 111 Occ=0.000000D+00 E= 8.148387D-01
MO Center= 2.1D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.579880 5 C py 121 1.731533 5 C pz
141 1.165946 6 Cl s 176 -1.166306 7 Cl s
124 -0.761449 5 C py 225 -0.692120 8 Cl py
191 -0.687926 7 Cl pz 155 -0.638990 6 Cl py
116 -0.609146 5 C py 192 0.577080 7 Cl s
Vector 112 Occ=0.000000D+00 E= 8.370329D-01
MO Center= -7.3D-01, -3.9D-01, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.338297 2 N s 68 -5.256317 3 O s
123 4.144379 5 C px 227 -4.041686 8 Cl s
38 -2.967789 2 N px 125 -2.369817 5 C pz
14 -2.219875 1 O s 121 1.954061 5 C pz
118 1.891612 5 C s 122 -1.871058 5 C s
Vector 113 Occ=0.000000D+00 E= 8.625311D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.027980 6 Cl s 192 -4.011249 7 Cl s
124 2.314133 5 C py 125 1.564066 5 C pz
194 0.924881 7 Cl py 120 0.825747 5 C py
160 0.763398 6 Cl pz 97 -0.655940 4 O py
190 0.634974 7 Cl py 158 0.622385 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.794822D-01
MO Center= -5.1D-01, -4.6D-01, 8.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.325321 5 C s 41 -10.208956 2 N s
157 -7.341429 6 Cl s 192 -7.351431 7 Cl s
123 -6.241693 5 C px 37 3.908261 2 N s
44 3.116355 2 N pz 118 -2.902133 5 C s
95 2.683264 4 O s 42 -2.340307 2 N px
Vector 115 Occ=0.000000D+00 E= 9.029123D-01
MO Center= -2.0D-01, -1.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.295700 5 C s 95 -8.428670 4 O s
157 -7.164855 6 Cl s 192 -7.171198 7 Cl s
123 -4.564195 5 C px 121 4.470659 5 C pz
118 4.094520 5 C s 120 -3.127426 5 C py
68 3.090737 3 O s 91 -2.684393 4 O s
Vector 116 Occ=0.000000D+00 E= 9.111386D-01
MO Center= 1.7D-01, -3.4D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.301924 5 C s 123 -4.735295 5 C px
118 -4.633159 5 C s 37 4.133211 2 N s
157 -3.852547 6 Cl s 192 -3.849072 7 Cl s
10 -3.714647 1 O s 14 -3.399218 1 O s
119 -3.263754 5 C px 68 3.239102 3 O s
Vector 117 Occ=0.000000D+00 E= 9.564521D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.506439 5 C s 95 -5.484897 4 O s
157 -2.697787 6 Cl s 192 -2.693213 7 Cl s
38 2.426446 2 N px 64 1.905421 3 O s
227 -1.908057 8 Cl s 14 1.845628 1 O s
123 -1.779675 5 C px 37 -1.689385 2 N s
Vector 118 Occ=0.000000D+00 E= 9.761481D-01
MO Center= 1.7D-01, -4.6D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.810016 5 C s 157 -5.692867 6 Cl s
192 -5.699640 7 Cl s 41 -3.316188 2 N s
123 -3.144657 5 C px 227 -1.949906 8 Cl s
95 -1.469438 4 O s 194 1.348277 7 Cl py
119 1.335974 5 C px 14 1.289825 1 O s
Vector 119 Occ=0.000000D+00 E= 1.001123D+00
MO Center= -1.1D+00, -7.7D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.460159 5 C py 157 1.345059 6 Cl s
192 -1.343948 7 Cl s 66 -1.123384 3 O py
12 1.027929 1 O py 125 0.981667 5 C pz
70 0.823517 3 O py 67 -0.754014 3 O pz
16 -0.704866 1 O py 13 0.687250 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.015418D+00
MO Center= 4.3D-02, -4.4D-01, 6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.026988 5 C py 125 1.357605 5 C pz
97 -1.299943 4 O py 192 -1.205355 7 Cl s
157 1.176152 6 Cl s 98 -0.883710 4 O pz
120 0.693931 5 C py 131 0.655006 5 C d -2
93 0.538799 4 O py 121 0.473370 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.026814D+00
MO Center= 1.4D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.055778 5 C s 37 4.025243 2 N s
95 3.039579 4 O s 14 -2.855085 1 O s
157 2.574737 6 Cl s 192 2.563050 7 Cl s
10 -1.896758 1 O s 98 1.803640 4 O pz
96 -1.656092 4 O px 41 -1.608005 2 N s
Vector 122 Occ=0.000000D+00 E= 1.055602D+00
MO Center= -2.3D-01, -6.7D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.139580 1 O py 43 1.136736 2 N py
157 1.060136 6 Cl s 192 -1.063568 7 Cl s
16 -1.018056 1 O py 13 0.772721 1 O pz
44 0.764997 2 N pz 17 -0.679532 1 O pz
141 -0.662914 6 Cl s 176 0.660538 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.059444D+00
MO Center= -4.7D-01, -4.1D-01, 7.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.348188 5 C s 68 -6.326161 3 O s
37 6.191575 2 N s 157 -4.951830 6 Cl s
192 -4.944419 7 Cl s 118 4.736544 5 C s
95 -4.302250 4 O s 64 -3.640488 3 O s
42 -3.145948 2 N px 123 -3.156833 5 C px
Vector 124 Occ=0.000000D+00 E= 1.083137D+00
MO Center= -5.0D-01, -9.1D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.619006 2 N s 37 6.184594 2 N s
95 -5.372583 4 O s 118 5.047289 5 C s
68 -4.346907 3 O s 14 -2.589445 1 O s
122 -2.065060 5 C s 11 1.880775 1 O px
10 -1.849752 1 O s 44 -1.709615 2 N pz
Vector 125 Occ=0.000000D+00 E= 1.087802D+00
MO Center= -6.5D-01, -5.1D-01, 9.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.372119 2 N py 66 1.008239 3 O py
70 -0.886290 3 O py 12 0.848871 1 O py
16 -0.837101 1 O py 124 -0.756122 5 C py
44 0.709995 2 N pz 176 0.705586 7 Cl s
141 -0.643488 6 Cl s 133 0.631612 5 C d 0
Vector 126 Occ=0.000000D+00 E= 1.090564D+00
MO Center= -7.9D-01, -6.2D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.640475 5 C s 14 9.510106 1 O s
68 -8.616724 3 O s 157 -5.850692 6 Cl s
192 -5.870353 7 Cl s 38 -5.175569 2 N px
40 -4.927331 2 N pz 123 -4.781000 5 C px
10 4.724704 1 O s 64 -4.488101 3 O s
Vector 127 Occ=0.000000D+00 E= 1.106294D+00
MO Center= -6.7D-01, 1.4D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.679168 6 Cl s 192 -2.648771 7 Cl s
141 -1.698713 6 Cl s 176 1.691264 7 Cl s
140 1.451087 6 Cl s 175 -1.448766 7 Cl s
194 1.197387 7 Cl py 160 1.006957 6 Cl pz
124 0.897119 5 C py 190 -0.710825 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133140D+00
MO Center= -3.2D-01, -3.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.414645 5 C s 95 -4.920781 4 O s
118 4.668736 5 C s 157 -4.531609 6 Cl s
192 -4.534452 7 Cl s 37 4.096608 2 N s
121 2.866092 5 C pz 14 -2.819385 1 O s
91 -2.791690 4 O s 41 2.368128 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159042D+00
MO Center= -7.1D-01, -4.0D-01, 8.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.064026 8 Cl s 42 5.373349 2 N px
123 -5.254771 5 C px 95 -5.004782 4 O s
14 -4.564495 1 O s 118 4.414671 5 C s
122 -3.506404 5 C s 68 3.135234 3 O s
37 2.251668 2 N s 211 -2.241672 8 Cl s
Vector 130 Occ=0.000000D+00 E= 1.189497D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.706773 5 C py 192 -2.439193 7 Cl s
157 2.414236 6 Cl s 125 1.818452 5 C pz
93 1.773854 4 O py 97 -1.670612 4 O py
94 1.191671 4 O pz 43 1.178311 2 N py
98 -1.118157 4 O pz 44 0.789430 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204329D+00
MO Center= 7.2D-02, 5.5D-02, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.291223 5 C px 122 -6.264241 5 C s
227 -6.232929 8 Cl s 118 -4.801216 5 C s
157 4.789353 6 Cl s 192 4.779137 7 Cl s
95 2.941867 4 O s 41 2.780835 2 N s
14 -2.327513 1 O s 141 2.267834 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229716D+00
MO Center= 1.1D+00, -1.8D-01, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.188287 5 C s 41 -6.343724 2 N s
157 -5.140512 6 Cl s 192 -5.141292 7 Cl s
211 -4.601550 8 Cl s 123 -3.765703 5 C px
227 2.694493 8 Cl s 119 2.602444 5 C px
38 2.363661 2 N px 42 -2.179346 2 N px
Vector 133 Occ=0.000000D+00 E= 1.257806D+00
MO Center= -6.1D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.181730 6 Cl s 176 -4.185289 7 Cl s
120 4.124170 5 C py 121 2.764317 5 C pz
157 -2.560572 6 Cl s 192 2.557789 7 Cl s
124 -2.090004 5 C py 190 1.531439 7 Cl py
125 -1.400308 5 C pz 140 -1.281113 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281806D+00
MO Center= 2.5D-01, -6.4D-02, 2.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.451864 5 C s 211 3.529356 8 Cl s
95 -3.041920 4 O s 157 -2.659383 6 Cl s
192 -2.654957 7 Cl s 121 2.517079 5 C pz
38 2.504158 2 N px 119 -2.450207 5 C px
91 -2.166274 4 O s 118 -1.908068 5 C s
Vector 135 Occ=0.000000D+00 E= 1.309270D+00
MO Center= 6.6D-02, -8.5D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.182352 5 C s 157 -7.131958 6 Cl s
192 -7.129937 7 Cl s 14 6.434143 1 O s
41 -6.297785 2 N s 123 -4.988544 5 C px
68 -4.514748 3 O s 119 -3.838196 5 C px
141 -3.666004 6 Cl s 176 -3.663326 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.380735D+00
MO Center= -1.9D-01, -7.5D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.109573 5 C s 37 -4.031093 2 N s
118 3.606158 5 C s 121 2.839368 5 C pz
157 -2.705071 6 Cl s 192 -2.701908 7 Cl s
40 2.205436 2 N pz 98 2.172797 4 O pz
120 -2.128833 5 C py 91 -1.716757 4 O s
Vector 137 Occ=0.000000D+00 E= 1.448879D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.585830 3 O d 0 192 0.530312 7 Cl s
23 0.514806 1 O d -2 157 -0.485246 6 Cl s
26 -0.361259 1 O d 1 120 0.344306 5 C py
81 0.295075 3 O d 2 78 0.289982 3 O d -1
141 0.263804 6 Cl s 176 -0.255977 7 Cl s
Vector 138 Occ=0.000000D+00 E= 1.466915D+00
MO Center= -5.2D-01, -4.3D-01, 8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.741556 5 C s 41 -3.717251 2 N s
157 -3.713520 6 Cl s 192 -3.707297 7 Cl s
123 -2.781446 5 C px 10 1.844738 1 O s
119 -1.674357 5 C px 37 -1.512474 2 N s
68 1.166583 3 O s 64 -1.008481 3 O s
Vector 139 Occ=0.000000D+00 E= 1.492172D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.762623 5 C s 41 6.458107 2 N s
68 -5.163760 3 O s 14 -4.495243 1 O s
64 4.454338 3 O s 10 4.192230 1 O s
37 -3.984278 2 N s 95 3.161946 4 O s
157 2.019887 6 Cl s 192 2.016030 7 Cl s
Vector 140 Occ=0.000000D+00 E= 1.507238D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.349015 5 C py 192 -1.258408 7 Cl s
157 1.232141 6 Cl s 141 1.080591 6 Cl s
176 -1.083137 7 Cl s 124 1.024087 5 C py
121 0.908821 5 C pz 125 0.688424 5 C pz
190 0.590209 7 Cl py 97 -0.582536 4 O py
Vector 141 Occ=0.000000D+00 E= 1.605430D+00
MO Center= -4.4D-01, -8.5D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -4.661888 4 O s 68 4.413260 3 O s
123 -3.364893 5 C px 14 -3.317330 1 O s
42 3.078791 2 N px 122 2.803532 5 C s
227 2.639067 8 Cl s 91 2.375404 4 O s
157 -2.034396 6 Cl s 192 -2.033076 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.628967D+00
MO Center= -9.0D-01, -7.8D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.754077 1 O s 68 -6.926769 3 O s
122 6.789027 5 C s 95 -5.536391 4 O s
44 -3.721995 2 N pz 43 2.926845 2 N py
64 2.927031 3 O s 157 -2.531660 6 Cl s
192 -2.528561 7 Cl s 42 -2.091210 2 N px
Vector 143 Occ=0.000000D+00 E= 1.702168D+00
MO Center= -6.7D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.975774 3 O s 10 3.689581 1 O s
68 3.382793 3 O s 41 -2.925001 2 N s
40 -2.579368 2 N pz 38 -2.390500 2 N px
39 2.221222 2 N py 122 2.153258 5 C s
14 -1.800599 1 O s 44 1.666342 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.724783D+00
MO Center= -5.0D-01, -5.8D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.014702 1 O s 122 -3.712846 5 C s
64 -3.405378 3 O s 38 -3.239001 2 N px
40 -3.228485 2 N pz 39 2.829608 2 N py
37 -1.681674 2 N s 157 1.649769 6 Cl s
192 1.651058 7 Cl s 91 1.549066 4 O s
Vector 145 Occ=0.000000D+00 E= 1.799669D+00
MO Center= -5.3D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.889801 5 C s 91 -4.254036 4 O s
118 3.890172 5 C s 95 -3.340889 4 O s
37 -3.107416 2 N s 38 2.761552 2 N px
157 -2.722556 6 Cl s 192 -2.721919 7 Cl s
14 2.574009 1 O s 121 2.210524 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819433D+00
MO Center= 7.1D-02, -5.0D-01, 7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.072749 4 O py 120 -1.026456 5 C py
94 0.709577 4 O pz 121 -0.713041 5 C pz
124 0.659199 5 C py 133 -0.661373 5 C d 0
39 -0.565718 2 N py 157 0.512763 6 Cl s
108 -0.489971 4 O d 2 104 -0.481581 4 O d -2
Vector 147 Occ=0.000000D+00 E= 1.831372D+00
MO Center= -4.8D-01, -8.0D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.261936 5 C s 37 3.980084 2 N s
41 -3.557464 2 N s 192 -2.465659 7 Cl s
157 -2.449870 6 Cl s 10 -1.976102 1 O s
123 -1.848580 5 C px 14 1.639262 1 O s
64 -1.481193 3 O s 42 -1.340022 2 N px
Vector 148 Occ=0.000000D+00 E= 1.857184D+00
MO Center= -3.0D-01, -5.2D-01, 8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.013492 5 C py 157 0.958225 6 Cl s
192 -0.943817 7 Cl s 39 0.770166 2 N py
106 -0.698319 4 O d 0 125 0.674042 5 C pz
133 -0.624016 5 C d 0 40 0.510038 2 N pz
66 -0.486482 3 O py 77 -0.480148 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.055741D+00
MO Center= -7.6D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.630528 2 N d 0 12 0.606039 1 O py
39 -0.601422 2 N py 50 0.583327 2 N d -2
124 -0.517806 5 C py 25 -0.493436 1 O d 0
79 0.491308 3 O d 0 157 -0.475681 6 Cl s
192 0.477565 7 Cl s 27 -0.465467 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.152244D+00
MO Center= 4.0D-01, -4.0D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.083479 5 C s 95 -2.712641 4 O s
94 2.586513 4 O pz 118 2.536032 5 C s
41 2.447611 2 N s 121 1.899930 5 C pz
157 -1.884963 6 Cl s 192 -1.885972 7 Cl s
38 -1.611510 2 N px 93 -1.590622 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226472D+00
MO Center= 1.1D+00, 3.5D-01, -8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.364719 8 Cl py 219 1.255658 8 Cl py
225 0.931726 8 Cl py 223 -0.916470 8 Cl pz
220 0.843241 8 Cl pz 151 -0.792177 6 Cl px
186 0.751428 7 Cl px 148 0.701982 6 Cl px
183 -0.676133 7 Cl px 226 0.625635 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.227576D+00
MO Center= -4.3D-01, 5.0D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.340040 6 Cl py 149 -1.207525 6 Cl py
188 1.073692 7 Cl pz 185 -0.978395 7 Cl pz
155 -0.878604 6 Cl py 186 0.780686 7 Cl px
183 -0.734431 7 Cl px 191 -0.712895 7 Cl pz
189 -0.589122 7 Cl px 159 0.503233 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241580D+00
MO Center= 4.5D-01, 2.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.864386 5 C s 41 -2.958642 2 N s
37 2.695883 2 N s 91 -2.582008 4 O s
157 -2.328356 6 Cl s 192 -2.326619 7 Cl s
227 -2.061169 8 Cl s 68 1.719566 3 O s
38 1.557369 2 N px 92 1.439006 4 O px
Vector 154 Occ=0.000000D+00 E= 2.257410D+00
MO Center= -6.6D-01, -4.9D-01, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.768157 2 N d 0 54 0.760153 2 N d 2
25 0.692839 1 O d 0 50 0.653899 2 N d -2
53 -0.651983 2 N d 1 77 0.649321 3 O d -2
66 0.615207 3 O py 12 -0.575597 1 O py
80 -0.501723 3 O d 1 67 0.414627 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.261211D+00
MO Center= 3.0D-01, 3.0D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.035492 4 O s 37 -1.303078 2 N s
14 -0.978301 1 O s 188 -0.932895 7 Cl pz
95 0.909038 4 O s 185 0.858204 7 Cl pz
223 -0.850837 8 Cl pz 118 -0.817382 5 C s
220 0.766325 8 Cl pz 92 -0.750880 4 O px
Vector 156 Occ=0.000000D+00 E= 2.267296D+00
MO Center= 4.2D-01, 4.8D-02, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.335789 5 C s 91 -4.068908 4 O s
157 -3.899472 6 Cl s 192 -3.898213 7 Cl s
37 3.299523 2 N s 123 -2.585416 5 C px
95 -2.327610 4 O s 118 2.028882 5 C s
92 1.609254 4 O px 121 1.554904 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279589D+00
MO Center= 5.9D-01, 4.1D-01, -8.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.717683 6 Cl px 222 -0.686127 8 Cl py
186 -0.663550 7 Cl px 148 -0.642557 6 Cl px
219 0.630676 8 Cl py 183 0.598881 7 Cl px
223 -0.461219 8 Cl pz 220 0.423947 8 Cl pz
231 0.361675 8 Cl d -2 165 0.358573 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.306126D+00
MO Center= -2.1D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.243826 5 C s 37 2.636274 2 N s
227 -2.546007 8 Cl s 91 -2.106989 4 O s
123 1.818789 5 C px 64 -1.623420 3 O s
118 1.136453 5 C s 125 -0.979068 5 C pz
186 0.850820 7 Cl px 10 -0.798446 1 O s
Vector 159 Occ=0.000000D+00 E= 2.344767D+00
MO Center= 7.0D-01, 4.3D-01, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.604854 8 Cl d 0 199 0.426406 7 Cl d 1
238 -0.401015 8 Cl d 0 164 -0.387526 6 Cl d 1
235 0.346312 8 Cl d 2 157 0.344442 6 Cl s
192 -0.336460 7 Cl s 196 0.291644 7 Cl d -2
232 0.287070 8 Cl d -1 153 0.277951 6 Cl pz
Vector 160 Occ=0.000000D+00 E= 2.348854D+00
MO Center= -2.8D-01, 5.9D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.987473 6 Cl pz 187 0.941555 7 Cl py
150 -0.787921 6 Cl pz 120 0.775363 5 C py
184 -0.736722 7 Cl py 121 0.518842 5 C pz
141 0.507242 6 Cl s 176 -0.507302 7 Cl s
161 0.448568 6 Cl d -2 156 -0.443693 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.354992D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.421342 5 C s 123 -1.521036 5 C px
157 -1.463711 6 Cl s 192 -1.464292 7 Cl s
64 -1.161087 3 O s 37 0.992195 2 N s
227 0.870700 8 Cl s 232 -0.711182 8 Cl d -1
65 -0.590286 3 O px 38 -0.557960 2 N px
Vector 162 Occ=0.000000D+00 E= 2.366604D+00
MO Center= 2.7D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.625967 5 C s 227 -1.127169 8 Cl s
38 -1.096558 2 N px 64 -0.982662 3 O s
94 0.895557 4 O pz 95 -0.872046 4 O s
188 -0.820689 7 Cl pz 152 0.762671 6 Cl py
157 -0.748288 6 Cl s 192 -0.742792 7 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368787D+00
MO Center= -8.8D-02, 5.3D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.088868 6 Cl pz 192 1.053272 7 Cl s
157 -1.046591 6 Cl s 187 1.036045 7 Cl py
150 -0.837899 6 Cl pz 184 -0.763014 7 Cl py
124 -0.757257 5 C py 120 0.627547 5 C py
141 0.544204 6 Cl s 176 -0.544813 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382720D+00
MO Center= 3.4D-02, 1.3D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.741701 5 C s 41 -2.169442 2 N s
64 2.139469 3 O s 37 -2.033638 2 N s
157 -1.956493 6 Cl s 192 -1.949095 7 Cl s
123 -1.605952 5 C px 38 1.480793 2 N px
10 1.309752 1 O s 95 -1.222341 4 O s
Vector 165 Occ=0.000000D+00 E= 2.408622D+00
MO Center= 2.7D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.087477 7 Cl s 157 1.066630 6 Cl s
124 0.895970 5 C py 188 -0.761037 7 Cl pz
152 -0.727201 6 Cl py 151 -0.619687 6 Cl px
125 0.602053 5 C pz 185 0.593519 7 Cl pz
149 0.535399 6 Cl py 141 -0.493578 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.441255D+00
MO Center= -2.4D-01, 2.1D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.083152 5 C s 157 -6.634944 6 Cl s
192 -6.632862 7 Cl s 123 -5.597641 5 C px
41 -5.208409 2 N s 37 4.213888 2 N s
64 -2.809022 3 O s 227 2.315238 8 Cl s
95 -2.196902 4 O s 91 -1.728110 4 O s
Vector 167 Occ=0.000000D+00 E= 2.464151D+00
MO Center= 3.9D-01, 3.2D-01, -6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.999905 8 Cl s 123 -4.025107 5 C px
41 -3.237979 2 N s 91 -2.520951 4 O s
95 -1.889169 4 O s 118 1.783407 5 C s
125 1.742869 5 C pz 10 1.240067 1 O s
40 -1.219484 2 N pz 68 1.098220 3 O s
Vector 168 Occ=0.000000D+00 E= 2.485442D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.613016 5 C d 0 163 -0.591188 6 Cl d 0
222 0.579125 8 Cl py 151 -0.572748 6 Cl px
168 0.569803 6 Cl d 0 197 -0.554042 7 Cl d -1
202 0.547840 7 Cl d -1 186 0.507595 7 Cl px
124 -0.483799 5 C py 219 -0.453103 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.493143D+00
MO Center= -2.8D-01, -1.8D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.220396 5 C s 10 -3.484108 1 O s
68 3.366257 3 O s 64 3.001561 3 O s
38 2.619463 2 N px 14 -2.396497 1 O s
41 -2.308638 2 N s 157 -2.063910 6 Cl s
192 -2.064869 7 Cl s 40 2.016802 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.513931D+00
MO Center= -4.2D-01, -3.6D-01, 6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.605818 2 N s 122 5.084025 5 C s
10 -4.394092 1 O s 64 -4.052780 3 O s
65 -2.407059 3 O px 13 2.270358 1 O pz
123 -1.974078 5 C px 157 -1.865357 6 Cl s
192 -1.865969 7 Cl s 41 -1.783396 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529396D+00
MO Center= 4.9D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.529099 8 Cl d -2 165 0.498417 6 Cl d 2
189 0.483321 7 Cl px 236 0.445457 8 Cl d -2
154 -0.422423 6 Cl px 196 0.418469 7 Cl d -2
170 -0.407296 6 Cl d 2 225 -0.405565 8 Cl py
186 -0.391533 7 Cl px 234 0.364878 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552160D+00
MO Center= 9.7D-01, 1.1D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.901993 2 N s 10 -2.909191 1 O s
227 -2.451293 8 Cl s 38 1.833043 2 N px
123 1.488289 5 C px 157 1.485598 6 Cl s
192 1.487172 7 Cl s 13 1.250202 1 O pz
92 0.961794 4 O px 12 -0.908590 1 O py
Vector 173 Occ=0.000000D+00 E= 2.557607D+00
MO Center= -1.8D-01, 5.9D-01, -8.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.714385 6 Cl s 192 -1.706805 7 Cl s
124 0.758727 5 C py 190 0.730727 7 Cl py
167 0.560974 6 Cl d -1 155 0.553725 6 Cl py
162 -0.552121 6 Cl d -1 205 0.553951 7 Cl d 2
125 0.508653 5 C pz 200 -0.503621 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.569411D+00
MO Center= 6.9D-01, 2.0D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.490418 2 N s 227 2.941541 8 Cl s
10 -2.853732 1 O s 123 -2.322716 5 C px
157 -1.463740 6 Cl s 192 -1.468396 7 Cl s
14 -1.433797 1 O s 13 1.393954 1 O pz
40 1.163019 2 N pz 95 -1.100112 4 O s
Vector 175 Occ=0.000000D+00 E= 2.622139D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.796222 5 C s 64 4.473299 3 O s
10 -3.625278 1 O s 68 2.966378 3 O s
65 2.895102 3 O px 38 2.820883 2 N px
40 2.787199 2 N pz 14 -2.538854 1 O s
39 -2.449020 2 N py 157 2.020571 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.642902D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.704909 5 C py 121 1.809727 5 C pz
141 1.578505 6 Cl s 176 -1.579896 7 Cl s
116 -0.774225 5 C py 187 0.722032 7 Cl py
151 0.642641 6 Cl px 112 0.583698 5 C py
119 0.551661 5 C px 192 -0.538625 7 Cl s
Vector 177 Occ=0.000000D+00 E= 2.658975D+00
MO Center= -2.0D-01, 1.7D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.706567 5 C s 157 -2.982022 6 Cl s
192 -2.983128 7 Cl s 41 -2.827083 2 N s
118 2.569836 5 C s 64 -2.332349 3 O s
123 -2.073365 5 C px 121 1.949013 5 C pz
38 -1.733803 2 N px 91 -1.679745 4 O s
Vector 178 Occ=0.000000D+00 E= 2.704554D+00
MO Center= -6.8D-01, -5.3D-01, 9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.348900 5 C s 227 -2.186802 8 Cl s
68 -1.746266 3 O s 37 -1.691910 2 N s
10 1.449019 1 O s 121 1.396680 5 C pz
42 -1.386466 2 N px 53 -1.389846 2 N d 1
11 -1.226520 1 O px 157 -1.220360 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.798090D+00
MO Center= 6.6D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.426874 5 C s 119 -3.824623 5 C px
211 2.400626 8 Cl s 157 -1.506044 6 Cl s
192 -1.505511 7 Cl s 121 1.401297 5 C pz
221 -1.337221 8 Cl px 227 -1.313351 8 Cl s
115 1.176738 5 C px 91 -1.071983 4 O s
Vector 180 Occ=0.000000D+00 E= 2.936312D+00
MO Center= 1.7D-01, 2.2D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.758610 5 C s 91 -3.519946 4 O s
37 2.439684 2 N s 141 -2.044798 6 Cl s
176 -2.044891 7 Cl s 94 1.771009 4 O pz
95 -1.747428 4 O s 64 -1.634951 3 O s
68 -1.498559 3 O s 187 1.410646 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.257495D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.807029 6 Cl s 176 -2.810899 7 Cl s
120 2.495409 5 C py 187 1.943467 7 Cl py
121 1.659193 5 C pz 153 1.498506 6 Cl pz
116 1.474225 5 C py 151 1.322084 6 Cl px
117 0.979954 5 C pz 184 -0.921091 7 Cl py
Vector 182 Occ=0.000000D+00 E= 3.258860D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.625343 5 C s 91 -4.564183 4 O s
121 3.164496 5 C pz 95 -2.987857 4 O s
227 -2.160894 8 Cl s 94 2.027401 4 O pz
211 1.947442 8 Cl s 117 1.927718 5 C pz
120 -1.937106 5 C py 118 1.844719 5 C s
Vector 183 Occ=0.000000D+00 E= 3.333693D+00
MO Center= 3.9D-01, 2.0D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.362839 5 C px 211 -3.091055 8 Cl s
141 2.136676 6 Cl s 176 2.137635 7 Cl s
221 2.077349 8 Cl px 122 -1.791328 5 C s
115 1.641933 5 C px 187 -1.500858 7 Cl py
153 1.206858 6 Cl pz 91 -1.170140 4 O s
Vector 184 Occ=0.000000D+00 E= 3.406163D+00
MO Center= 3.1D-01, 1.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.885545 5 C d 0 128 -0.780835 5 C d 0
131 -0.728506 5 C d -2 126 0.676453 5 C d -2
132 0.507797 5 C d -1 127 -0.452521 5 C d -1
93 -0.370813 4 O py 222 0.299641 8 Cl py
168 0.294479 6 Cl d 0 134 0.281002 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.448622D+00
MO Center= 2.8D-01, 1.9D-01, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.921458 1 O s 129 0.882362 5 C d 1
134 -0.761955 5 C d 1 131 -0.741624 5 C d -2
40 -0.700501 2 N pz 119 0.698651 5 C px
38 -0.690259 2 N px 126 0.666999 5 C d -2
91 -0.658227 4 O s 39 0.611479 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473907D+00
MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.597016 5 C d -2 130 0.577768 5 C d 2
129 -0.551136 5 C d 1 128 0.513903 5 C d 0
135 -0.462846 5 C d 2 133 -0.445660 5 C d 0
116 -0.428277 5 C py 131 -0.428088 5 C d -2
134 0.414987 5 C d 1 184 0.333145 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.520344D+00
MO Center= 3.7D-01, 1.4D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.659396 5 C s 41 -1.174416 2 N s
135 -0.987051 5 C d 2 130 0.967467 5 C d 2
119 -0.958272 5 C px 132 0.673056 5 C d -1
92 0.656153 4 O px 38 0.641564 2 N px
211 0.622170 8 Cl s 94 -0.587519 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619084D+00
MO Center= 3.7D-01, -6.4D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.819597 4 O s 94 -1.660799 4 O pz
117 -1.534646 5 C pz 41 -1.367724 2 N s
93 1.158179 4 O py 116 1.027883 5 C py
95 0.983928 4 O s 37 -0.978300 2 N s
118 -0.871478 5 C s 127 0.873726 5 C d -1
Vector 189 Occ=0.000000D+00 E= 3.680311D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.365318 2 N py 31 -1.025320 2 N py
36 0.916347 2 N pz 124 -0.890145 5 C py
157 -0.736114 6 Cl s 192 0.729054 7 Cl s
32 -0.688104 2 N pz 39 -0.670728 2 N py
125 -0.597080 5 C pz 40 -0.449992 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.146523D+00
MO Center= -5.3D-01, -7.9D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.274496 5 C s 91 -1.995189 4 O s
34 1.755608 2 N px 64 1.575704 3 O s
92 1.459263 4 O px 96 -1.171590 4 O px
227 -1.090353 8 Cl s 30 -1.034179 2 N px
36 -1.009744 2 N pz 123 0.935054 5 C px
Vector 191 Occ=0.000000D+00 E= 4.349880D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.107090 5 C s 157 -1.898400 6 Cl s
192 -1.896859 7 Cl s 123 -1.617039 5 C px
36 -1.540580 2 N pz 10 1.466863 1 O s
64 -1.452498 3 O s 14 1.338194 1 O s
68 -1.342956 3 O s 35 1.282044 2 N py
Vector 192 Occ=0.000000D+00 E= 4.608454D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.308844 2 N s 10 -1.382475 1 O s
95 1.325449 4 O s 227 -1.266467 8 Cl s
64 -1.146553 3 O s 123 1.064190 5 C px
51 -0.952231 2 N d -1 41 -0.846660 2 N s
42 -0.787889 2 N px 46 0.737189 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.617999D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.831764 2 N d 0 52 -0.688240 2 N d 0
49 0.541939 2 N d 2 54 -0.487597 2 N d 2
8 0.414077 1 O py 46 0.374281 2 N d -1
120 -0.375764 5 C py 141 -0.315163 6 Cl s
176 0.313855 7 Cl s 4 -0.297716 1 O py
Vector 194 Occ=0.000000D+00 E= 4.655427D+00
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.882606 2 N d -2 50 -0.672069 2 N d -2
48 -0.550196 2 N d 1 53 0.442387 2 N d 1
157 -0.389344 6 Cl s 192 0.389531 7 Cl s
120 -0.351440 5 C py 62 -0.340218 3 O py
47 -0.268051 2 N d 0 93 0.260495 4 O py
Vector 195 Occ=0.000000D+00 E= 4.825901D+00
MO Center= -8.9D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.651752 5 C s 14 1.303306 1 O s
227 -1.265045 8 Cl s 10 -1.256611 1 O s
68 -1.184786 3 O s 64 1.040516 3 O s
157 -1.030899 6 Cl s 192 -1.030721 7 Cl s
95 -0.987561 4 O s 52 0.818230 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.905646D+00
MO Center= -7.3D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.708514 2 N s 41 -1.358585 2 N s
91 -1.327613 4 O s 92 1.279636 4 O px
122 1.250149 5 C s 68 0.965475 3 O s
53 0.941930 2 N d 1 38 0.884727 2 N px
95 -0.829785 4 O s 48 -0.749317 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950207D+00
MO Center= -8.6D-01, -8.0D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.960877 5 C py 62 0.853628 3 O py
157 0.827930 6 Cl s 192 -0.825948 7 Cl s
58 -0.689067 3 O py 8 0.681346 1 O py
89 -0.676221 4 O py 125 0.644959 5 C pz
66 -0.632182 3 O py 63 0.572515 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.969602D+00
MO Center= -8.6D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004633 1 O py 4 -0.819830 1 O py
157 -0.751550 6 Cl s 192 0.754336 7 Cl s
9 0.673541 1 O pz 12 -0.664237 1 O py
62 -0.628479 3 O py 124 -0.580867 5 C py
5 -0.549770 1 O pz 58 0.517956 3 O py
Vector 199 Occ=0.000000D+00 E= 5.018921D+00
MO Center= -1.3D-01, -6.0D-01, 9.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.299157 5 C py 89 -1.153714 4 O py
157 1.117013 6 Cl s 192 -1.115500 7 Cl s
93 0.962675 4 O py 85 0.890169 4 O py
125 0.872020 5 C pz 90 -0.774619 4 O pz
97 -0.734662 4 O py 62 -0.655287 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130288D+00
MO Center= -5.1D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.597232 3 O s 7 1.329778 1 O px
122 1.260152 5 C s 38 1.102466 2 N px
10 -1.022430 1 O s 3 -0.924643 1 O px
54 -0.822947 2 N d 2 52 0.758698 2 N d 0
40 0.715377 2 N pz 39 -0.706250 2 N py
Vector 201 Occ=0.000000D+00 E= 5.145114D+00
MO Center= -1.3D+00, -5.8D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.242862 5 C s 42 -1.938037 2 N px
157 -1.905016 6 Cl s 192 -1.905612 7 Cl s
227 -1.592255 8 Cl s 41 -1.443938 2 N s
68 -1.338818 3 O s 63 -1.123269 3 O pz
10 1.085176 1 O s 14 1.000989 1 O s
Vector 202 Occ=0.000000D+00 E= 5.278548D+00
MO Center= -1.4D-03, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.214392 5 C s 41 -1.665889 2 N s
91 1.649207 4 O s 157 -1.583192 6 Cl s
192 -1.583039 7 Cl s 64 -1.448031 3 O s
88 -1.284554 4 O px 37 1.119435 2 N s
38 -1.110765 2 N px 53 -1.063090 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.581990D+00
MO Center= 1.3D-01, -5.9D-01, 8.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.378839 4 O pz 95 1.030456 4 O s
10 -0.957043 1 O s 86 -0.933565 4 O pz
41 -0.870273 2 N s 53 -0.834599 2 N d 1
89 -0.791692 4 O py 40 0.702225 2 N pz
88 -0.654718 4 O px 117 0.558724 5 C pz
Vector 204 Occ=0.000000D+00 E= 5.899972D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.047416 2 N s 122 2.699246 5 C s
10 -2.243276 1 O s 64 -2.059467 3 O s
61 -1.253130 3 O px 41 -1.189267 2 N s
9 1.047704 1 O pz 95 -1.035147 4 O s
34 -0.809436 2 N px 57 0.767723 3 O px
Vector 205 Occ=0.000000D+00 E= 6.262231D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.556110 1 O s 64 -3.335824 3 O s
36 -1.741630 2 N pz 34 -1.659471 2 N px
38 -1.542895 2 N px 35 1.508962 2 N py
40 -1.417759 2 N pz 39 1.267681 2 N py
122 -1.271101 5 C s 9 -1.225605 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.642809D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.703740 1 O d -2 74 0.545617 3 O d 0
21 -0.463609 1 O d 1 23 -0.341754 1 O d -2
76 0.278380 3 O d 2 73 0.270449 3 O d -1
79 -0.259665 3 O d 0 22 0.230822 1 O d 2
26 0.223974 1 O d 1 19 -0.152592 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.656520D+00
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.534435 3 O d 0 72 -0.489201 3 O d -2
18 -0.452598 1 O d -2 192 -0.423930 7 Cl s
157 0.420981 6 Cl s 99 -0.352287 4 O d -2
73 0.313459 3 O d -1 20 0.305534 1 O d 0
124 0.304603 5 C py 79 -0.268334 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.720082D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.690228 5 C s 64 -1.382352 3 O s
10 1.275860 1 O s 41 -1.153786 2 N s
38 -0.922156 2 N px 22 0.853783 1 O d 2
40 -0.830484 2 N pz 123 -0.813088 5 C px
157 -0.791903 6 Cl s 192 -0.791253 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.745983D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.186602 5 C s 157 -1.949786 6 Cl s
192 -1.949577 7 Cl s 123 -1.838694 5 C px
41 -1.770032 2 N s 10 -0.884924 1 O s
73 -0.822172 3 O d -1 37 0.800095 2 N s
227 0.777269 8 Cl s 91 -0.756827 4 O s
Vector 210 Occ=0.000000D+00 E= 6.819330D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.535765 4 O d -2 120 -0.470601 5 C py
102 -0.423173 4 O d 1 20 0.413386 1 O d 0
141 -0.371165 6 Cl s 176 0.370692 7 Cl s
103 0.344898 4 O d 2 76 0.333265 3 O d 2
104 -0.330323 4 O d -2 72 0.314746 3 O d -2
Vector 211 Occ=0.000000D+00 E= 6.857073D+00
MO Center= -3.4D-01, -6.9D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.625732 4 O d -2 72 -0.486120 3 O d -2
101 -0.437139 4 O d 0 104 -0.393653 4 O d -2
77 0.332460 3 O d -2 102 -0.324987 4 O d 1
75 0.306054 3 O d 1 20 -0.303360 1 O d 0
100 -0.288504 4 O d -1 106 0.286292 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.871432D+00
MO Center= -4.9D-01, -7.1D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.919280 5 C s 95 -1.554169 4 O s
157 -1.232876 6 Cl s 192 -1.234578 7 Cl s
123 -1.009172 5 C px 37 0.860310 2 N s
118 0.762650 5 C s 91 -0.679056 4 O s
41 -0.660730 2 N s 10 -0.618479 1 O s
Vector 213 Occ=0.000000D+00 E= 6.888731D+00
MO Center= -8.9D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668190 1 O d 0 22 0.497465 1 O d 2
25 -0.476130 1 O d 0 39 -0.405802 2 N py
157 -0.367833 6 Cl s 192 0.362880 7 Cl s
27 -0.353049 1 O d 2 76 -0.334376 3 O d 2
124 -0.330141 5 C py 74 -0.322223 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969805D+00
MO Center= -5.8D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.775727 4 O d 0 120 -0.567497 5 C py
106 -0.551972 4 O d 0 103 0.500866 4 O d 2
121 -0.381312 5 C pz 72 -0.367856 3 O d -2
108 -0.353228 4 O d 2 100 0.348647 4 O d -1
141 -0.332090 6 Cl s 176 0.331997 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.997021D+00
MO Center= -3.1D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.792513 5 C s 95 -1.374296 4 O s
157 -1.158747 6 Cl s 192 -1.158759 7 Cl s
64 -0.896746 3 O s 123 -0.801776 5 C px
118 0.696280 5 C s 38 -0.654161 2 N px
91 -0.650657 4 O s 10 0.615468 1 O s
Vector 216 Occ=0.000000D+00 E= 7.072582D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.681004 5 C s 37 2.296479 2 N s
95 -2.306959 4 O s 157 -1.741756 6 Cl s
192 -1.740703 7 Cl s 118 1.708752 5 C s
91 -1.540195 4 O s 123 -1.014401 5 C px
121 0.816603 5 C pz 38 0.734214 2 N px
Vector 217 Occ=0.000000D+00 E= 7.192122D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.264302 2 N s 14 -2.882005 1 O s
10 -2.142251 1 O s 122 -1.418980 5 C s
40 1.358616 2 N pz 13 1.307906 1 O pz
64 -1.145134 3 O s 12 -1.005010 1 O py
44 1.007016 2 N pz 41 0.946068 2 N s
Vector 218 Occ=0.000000D+00 E= 7.200354D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.466654 3 O s 122 -2.720837 5 C s
37 -2.493220 2 N s 64 2.215915 3 O s
14 -1.970669 1 O s 38 1.885420 2 N px
65 1.560790 3 O px 157 1.158301 6 Cl s
192 1.158724 7 Cl s 42 1.136631 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278609D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.474517 5 C s 37 1.423170 2 N s
91 -1.382073 4 O s 122 1.117308 5 C s
14 -1.030568 1 O s 95 -1.005656 4 O s
123 -0.894033 5 C px 119 0.743588 5 C px
10 -0.717749 1 O s 68 0.711644 3 O s
Vector 220 Occ=0.000000D+00 E= 7.410545D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.618489 5 C s 94 1.526599 4 O pz
37 -1.395276 2 N s 41 1.313977 2 N s
95 -1.089140 4 O s 93 -0.885440 4 O py
121 0.773301 5 C pz 107 0.736752 4 O d 1
108 0.719215 4 O d 2 102 -0.696954 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.744911D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.263891 6 Cl s 174 -2.264803 7 Cl s
138 -1.893388 6 Cl s 173 1.894152 7 Cl s
140 -1.481193 6 Cl s 175 1.481767 7 Cl s
157 -1.404136 6 Cl s 192 1.405636 7 Cl s
141 1.307466 6 Cl s 176 -1.307863 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.760818D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.210197 8 Cl s 227 -2.988277 8 Cl s
123 2.821393 5 C px 208 -2.679666 8 Cl s
122 -2.524676 5 C s 157 2.208857 6 Cl s
192 2.207607 7 Cl s 210 -2.131596 8 Cl s
211 1.945863 8 Cl s 41 1.509034 2 N s
Vector 223 Occ=0.000000D+00 E= 9.778784D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.139365 5 C s 41 -2.790682 2 N s
123 -2.613775 5 C px 139 -2.279207 6 Cl s
157 -2.271860 6 Cl s 174 -2.278288 7 Cl s
192 -2.271811 7 Cl s 138 1.897959 6 Cl s
173 1.897192 7 Cl s 141 -1.600055 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350894D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.213567 5 C s 109 2.029128 5 C s
122 1.430368 5 C s 114 0.736675 5 C s
118 -0.598190 5 C s 157 -0.560949 6 Cl s
192 -0.560990 7 Cl s 91 -0.556640 4 O s
94 0.360413 4 O pz 41 -0.348782 2 N s
Vector 225 Occ=0.000000D+00 E= 2.583465D+01
MO Center= -3.7D-01, 6.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.249755 6 Cl py 143 2.228813 6 Cl py
182 1.900400 7 Cl pz 179 1.882714 7 Cl pz
149 -1.587183 6 Cl py 180 1.372356 7 Cl px
177 1.359582 7 Cl px 185 -1.340728 7 Cl pz
183 -0.968054 7 Cl px 152 0.841631 6 Cl py
Vector 226 Occ=0.000000D+00 E= 2.584666D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.341343 8 Cl py 213 2.319890 8 Cl py
219 -1.653690 8 Cl py 217 1.572865 8 Cl pz
214 1.558454 8 Cl pz 180 -1.253397 7 Cl px
177 -1.241799 7 Cl px 145 1.209836 6 Cl px
142 1.198639 6 Cl px 220 -1.110915 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589272D+01
MO Center= 1.1D+00, 4.0D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.827760 8 Cl pz 214 -1.811780 8 Cl pz
122 1.756568 5 C s 180 -1.503505 7 Cl px
216 1.498910 8 Cl py 177 -1.490259 7 Cl px
213 1.485833 8 Cl py 145 -1.430287 6 Cl px
142 -1.417699 6 Cl px 215 -1.320727 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600557D+01
MO Center= -2.3D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.687503 5 C s 182 -2.198290 7 Cl pz
179 -2.181379 7 Cl pz 146 1.634572 6 Cl py
143 1.622094 6 Cl py 185 1.571951 7 Cl pz
147 -1.550675 6 Cl pz 144 -1.538511 6 Cl pz
149 -1.170181 6 Cl py 157 -1.159789 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607139D+01
MO Center= 1.5D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.676833 6 Cl pz 144 1.665037 6 Cl pz
182 -1.435761 7 Cl pz 179 -1.425674 7 Cl pz
216 1.400432 8 Cl py 213 1.390704 8 Cl py
180 1.233549 7 Cl px 177 1.224881 7 Cl px
150 -1.206360 6 Cl pz 145 -1.165027 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607554D+01
MO Center= 4.4D-01, 5.1D-01, -8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.757752 7 Cl px 177 1.745485 7 Cl px
217 -1.711872 8 Cl pz 214 -1.700145 8 Cl pz
145 1.447290 6 Cl px 142 1.437234 6 Cl px
146 -1.317369 6 Cl py 143 -1.308157 6 Cl py
183 -1.265603 7 Cl px 220 1.235061 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.709406D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.249921 7 Cl py 181 2.243933 7 Cl py
184 -1.762740 7 Cl py 144 1.726760 6 Cl pz
147 1.722193 6 Cl pz 142 1.633016 6 Cl px
145 1.628838 6 Cl px 150 -1.352378 6 Cl pz
187 1.342862 7 Cl py 148 -1.276367 6 Cl px
Vector 232 Occ=0.000000D+00 E= 2.730922D+01
MO Center= 1.5D+00, 3.3D-01, -9.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -3.014596 8 Cl px 215 -3.001744 8 Cl px
122 2.756305 5 C s 227 -2.517296 8 Cl s
218 2.379818 8 Cl px 118 -1.818714 5 C s
221 -1.804393 8 Cl px 211 1.499527 8 Cl s
123 1.273728 5 C px 142 0.984886 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746833D+01
MO Center= -6.0D-02, 5.7D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.421258 5 C s 157 -2.307770 6 Cl s
192 -2.307778 7 Cl s 178 -2.292211 7 Cl py
181 -2.279847 7 Cl py 123 -2.007595 5 C px
144 1.869157 6 Cl pz 147 1.859206 6 Cl pz
184 1.822228 7 Cl py 119 1.743083 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545490D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302968 2 N s 28 2.151203 2 N s
64 -0.580916 3 O s 33 0.566538 2 N s
10 -0.510080 1 O s 37 0.400620 2 N s
41 -0.389975 2 N s 38 -0.272446 2 N px
65 -0.257601 3 O px 13 0.215337 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986186D+01
MO Center= -9.3D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.854397 1 O s 1 1.775912 1 O s
56 -1.363707 3 O s 55 1.305882 3 O s
122 0.960579 5 C s 41 -0.724815 2 N s
83 -0.458691 4 O s 10 -0.452896 1 O s
14 0.438454 1 O s 82 0.439330 4 O s
Vector 236 Occ=0.000000D+00 E= 4.988995D+01
MO Center= -2.1D-01, -5.9D-01, 9.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.956377 4 O s 82 1.872213 4 O s
56 1.230046 3 O s 55 -1.177081 3 O s
91 -0.805209 4 O s 118 0.479738 5 C s
2 -0.420668 1 O s 1 0.402619 1 O s
68 -0.400434 3 O s 37 0.345941 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993919D+01
MO Center= -7.8D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.465439 3 O s 55 -1.400719 3 O s
2 -1.378572 1 O s 1 1.317764 1 O s
83 1.217943 4 O s 82 -1.164175 4 O s
91 0.517066 4 O s 64 0.512197 3 O s
14 0.462386 1 O s 68 -0.454400 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157417D+02
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356500 6 Cl s 172 -1.357101 7 Cl s
136 -1.090469 6 Cl s 171 1.090953 7 Cl s
138 -1.030600 6 Cl s 173 1.031057 7 Cl s
139 0.706169 6 Cl s 174 -0.706481 7 Cl s
140 -0.336116 6 Cl s 175 0.336260 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157581D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.851513 8 Cl s 206 -1.488265 8 Cl s
208 -1.407730 8 Cl s 209 0.966178 8 Cl s
227 -0.611188 8 Cl s 123 0.479942 5 C px
210 -0.466037 8 Cl s 211 0.425034 8 Cl s
137 -0.357511 6 Cl s 157 0.358501 6 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157924D+02
MO Center= -2.8D-01, 6.2D-01, -8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.309573 6 Cl s 172 -1.309335 7 Cl s
122 1.254579 5 C s 136 1.052509 6 Cl s
171 1.052319 7 Cl s 138 0.996835 6 Cl s
173 0.996654 7 Cl s 123 -0.737458 5 C px
41 -0.689602 2 N s 139 -0.686290 6 Cl s
center of mass
--------------
x = 0.01330769 y = 0.01650672 z = -0.02868708
moments of inertia (a.u.)
------------------
1741.864445071504 -176.519897358881 356.025174931224
-176.519897358881 1900.117802819071 272.463532391317
356.025174931224 272.463532391317 1532.235562841900
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.037091 -0.095873 -0.095873 0.154656
1 0 1 0 0.065099 -0.000190 -0.000190 0.065478
1 0 0 1 -0.086026 0.031086 0.031086 -0.148199
2 2 0 0 -48.341010 -231.453810 -231.453810 414.566609
2 1 1 0 0.572380 -43.438854 -43.438854 87.450087
2 1 0 1 -0.409331 88.111284 88.111284 -176.631898
2 0 2 0 -47.945324 -192.464644 -192.464644 336.983964
2 0 1 1 1.396316 69.414721 69.414721 -137.433127
2 0 0 2 -48.847362 -285.083283 -285.083283 521.319203
Line search:
step= 1.00 grad=-4.4D-06 hess= 1.5D-06 energy= -1699.141849 mode=accept
new step= 1.00 predicted energy= -1699.141849
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.53051334 -1.57267894 2.50486160
2 N 7.0000 -0.82388852 -0.89324567 1.58143415
3 O 8.0000 -1.84034116 -0.42364945 1.19280802
4 O 8.0000 0.45151845 -0.60335520 0.76062686
5 C 6.0000 0.34961663 0.17764979 -0.37140998
6 Cl 17.0000 -0.70264057 -0.55669437 -1.63316791
7 Cl 17.0000 -0.20972641 1.85088008 -0.01648134
8 Cl 17.0000 2.03625219 0.23634012 -0.97307867
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 654.8809417964
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1546558666 0.0654779803 -0.1481991656
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 832.1
Time prior to 1st pass: 832.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418492014 -2.35D+03 3.45D-06 2.58D-07 840.3
d= 0,ls=0.0,diis 2 -1699.1418490397 1.62D-07 2.73D-06 2.01D-06 848.4
Total DFT energy = -1699.141849039652
One electron energy = -3644.992383917631
Coulomb energy = 1413.662692007830
Exchange-Corr. energy = -122.693098926251
Nuclear repulsion energy = 654.880941796400
Numeric. integr. density = 88.000001612997
Total iterative time = 16.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015935D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 4.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.654027 6 Cl s 136 0.411579 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 4.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.654027 7 Cl s 171 0.411579 7 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924745D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551282 3 O s 56 0.469701 3 O s
Vector 5 Occ=2.000000D+00 E=-1.924661D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551301 4 O s 83 0.469693 4 O s
Vector 6 Occ=2.000000D+00 E=-1.924419D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551285 1 O s 2 0.469712 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465572D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557537 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043227D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563357 5 C s 110 0.463509 5 C s
Vector 9 Occ=2.000000D+00 E=-9.507705D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610144 8 Cl s 208 0.497732 8 Cl s
207 -0.326969 8 Cl s 206 -0.121798 8 Cl s
210 0.060532 8 Cl s 227 0.045424 8 Cl s
123 -0.042170 5 C px 122 0.036357 5 C s
157 -0.032867 6 Cl s 192 -0.032862 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503215D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.608946 6 Cl s 138 0.496745 6 Cl s
137 -0.326325 6 Cl s 136 -0.121559 6 Cl s
140 0.060636 6 Cl s 122 0.051423 5 C s
174 0.038079 7 Cl s 192 -0.036681 7 Cl s
173 0.031174 7 Cl s 141 -0.030966 6 Cl s
Vector 11 Occ=2.000000D+00 E=-9.503210D+00
MO Center= -2.1D-01, 1.8D+00, -2.3D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.608958 7 Cl s 173 0.496741 7 Cl s
172 -0.326325 7 Cl s 171 -0.121559 7 Cl s
175 0.060562 7 Cl s 122 0.045340 5 C s
139 -0.038270 6 Cl s 157 -0.035948 6 Cl s
138 -0.031107 6 Cl s 176 -0.030695 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.273327D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.159759 8 Cl px 214 -0.417532 8 Cl pz
215 0.313630 8 Cl px 217 -0.112913 8 Cl pz
218 0.050023 8 Cl px 213 0.042906 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.268586D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.860689 6 Cl pz 142 0.707097 6 Cl px
143 0.522557 6 Cl py 147 0.232751 6 Cl pz
145 0.191215 6 Cl px 146 0.141311 6 Cl py
178 0.079984 7 Cl py 150 0.037121 6 Cl pz
148 0.030501 6 Cl px 177 -0.025536 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.268581D+00
MO Center= -2.1D-01, 1.8D+00, -2.4D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.145794 7 Cl py 177 -0.365517 7 Cl px
181 0.309849 7 Cl py 179 0.259598 7 Cl pz
180 -0.098843 7 Cl px 182 0.070201 7 Cl pz
144 -0.060087 6 Cl pz 142 -0.049348 6 Cl px
184 0.049422 7 Cl py 143 -0.036497 6 Cl py
Vector 15 Occ=2.000000D+00 E=-7.261959D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.942630 8 Cl pz 213 -0.707481 8 Cl py
212 0.365529 8 Cl px 217 0.254814 8 Cl pz
216 -0.191247 8 Cl py 215 0.098808 8 Cl px
220 0.039798 8 Cl pz 219 -0.029873 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.261733D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.010114 8 Cl py 214 0.677973 8 Cl pz
216 0.273052 8 Cl py 212 0.206711 8 Cl px
217 0.183268 8 Cl pz 215 0.055878 8 Cl px
219 0.042641 8 Cl py 220 0.028620 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.257561D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 7.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.859347 6 Cl py 144 -0.811020 6 Cl pz
142 0.352114 6 Cl px 146 0.232299 6 Cl py
147 -0.219236 6 Cl pz 145 0.095184 6 Cl px
179 0.046335 7 Cl pz 149 0.036312 6 Cl py
150 -0.034261 6 Cl pz
Vector 18 Occ=2.000000D+00 E=-7.257556D+00
MO Center= -2.1D-01, 1.8D+00, -1.9D-02, r^2= 7.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.159286 7 Cl pz 178 -0.340853 7 Cl py
182 0.313379 7 Cl pz 177 -0.245132 7 Cl px
181 -0.092141 7 Cl py 180 -0.066265 7 Cl px
185 0.048983 7 Cl pz 143 -0.034464 6 Cl py
144 0.032401 6 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.257382D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.945861 6 Cl px 143 -0.712610 6 Cl py
144 -0.344421 6 Cl pz 145 0.255685 6 Cl px
146 -0.192632 6 Cl py 147 -0.093104 6 Cl pz
148 0.039946 6 Cl px 177 -0.037132 7 Cl px
149 -0.030099 6 Cl py
Vector 20 Occ=2.000000D+00 E=-7.257377D+00
MO Center= -2.1D-01, 1.8D+00, -1.8D-02, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.151834 7 Cl px 179 0.329634 7 Cl pz
180 0.311363 7 Cl px 178 0.292765 7 Cl py
182 0.089106 7 Cl pz 181 0.079140 7 Cl py
183 0.048646 7 Cl px 142 0.030566 6 Cl px
Vector 21 Occ=2.000000D+00 E=-1.340532D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420660 2 N s 60 0.266796 3 O s
6 0.263615 1 O s 10 0.177413 1 O s
64 0.175653 3 O s 29 -0.146692 2 N s
37 0.116545 2 N s 41 0.114564 2 N s
87 0.096511 4 O s 91 0.096323 4 O s
Vector 22 Occ=2.000000D+00 E=-1.175965D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357342 1 O s 60 -0.355378 3 O s
64 -0.264313 3 O s 10 0.261925 1 O s
34 0.136400 2 N px 36 0.136400 2 N pz
2 -0.123372 1 O s 56 0.122893 3 O s
35 -0.119499 2 N py 30 0.098749 2 N px
Vector 23 Occ=2.000000D+00 E=-1.132310D+00
MO Center= 2.5D-01, -4.4D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.474397 4 O s 91 0.409360 4 O s
114 0.224835 5 C s 83 -0.165378 4 O s
82 -0.103339 4 O s 122 -0.099148 5 C s
60 -0.097087 3 O s 95 -0.093270 4 O s
6 -0.083566 1 O s 110 -0.080184 5 C s
Vector 24 Occ=2.000000D+00 E=-9.392111D-01
MO Center= 3.6D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.539166 5 C s 123 -0.290454 5 C px
157 -0.279131 6 Cl s 192 -0.279099 7 Cl s
210 -0.279616 8 Cl s 211 -0.266824 8 Cl s
140 -0.257388 6 Cl s 175 -0.257373 7 Cl s
141 -0.250028 6 Cl s 176 -0.250021 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.644688D-01
MO Center= 9.4D-01, 3.4D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.476510 8 Cl s 211 0.428048 8 Cl s
209 -0.310850 8 Cl s 140 -0.264404 6 Cl s
175 -0.264256 7 Cl s 141 -0.240498 6 Cl s
176 -0.240364 7 Cl s 139 0.173188 6 Cl s
174 0.173092 7 Cl s 208 -0.167780 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.612313D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.431118 6 Cl s 175 -0.431213 7 Cl s
141 0.390846 6 Cl s 176 -0.390930 7 Cl s
139 -0.281861 6 Cl s 174 0.281923 7 Cl s
138 -0.152261 6 Cl s 173 0.152294 7 Cl s
157 -0.105944 6 Cl s 192 0.105908 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.559590D-01
MO Center= -9.4D-02, -5.7D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.261105 2 N s 33 0.252171 2 N s
210 0.203638 8 Cl s 10 -0.198244 1 O s
6 -0.196709 1 O s 64 -0.193127 3 O s
211 0.192991 8 Cl s 122 -0.182857 5 C s
60 -0.166412 3 O s 90 0.165854 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.543838D-01
MO Center= -9.3D-01, -6.8D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312505 3 O s 60 0.281615 3 O s
33 -0.263610 2 N s 10 0.257171 1 O s
6 0.221660 1 O s 37 -0.190809 2 N s
114 -0.176842 5 C s 61 -0.131243 3 O px
34 0.123375 2 N px 118 -0.115822 5 C s
Vector 29 Occ=2.000000D+00 E=-6.259310D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277325 2 N py 36 0.186129 2 N pz
31 0.183453 2 N py 39 0.160831 2 N py
62 0.153617 3 O py 8 0.151771 1 O py
32 0.123128 2 N pz 66 0.111384 3 O py
40 0.107945 2 N pz 12 0.107287 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085577D-01
MO Center= -2.2D-01, -1.5D-01, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.492598 5 C s 114 -0.260431 5 C s
118 -0.237083 5 C s 141 0.204371 6 Cl s
176 0.204369 7 Cl s 140 0.190427 6 Cl s
175 0.190427 7 Cl s 87 0.169495 4 O s
91 0.165630 4 O s 10 -0.162209 1 O s
Vector 31 Occ=2.000000D+00 E=-5.953543D-01
MO Center= -9.9D-01, -8.1D-01, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.285183 1 O s 64 -0.277513 3 O s
6 0.212183 1 O s 60 -0.207435 3 O s
61 0.199185 3 O px 9 0.180948 1 O pz
34 -0.154944 2 N px 57 0.140427 3 O px
36 -0.133048 2 N pz 5 0.128199 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.302067D-01
MO Center= 8.3D-01, -1.1D-01, -9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.250107 8 Cl px 211 0.223354 8 Cl s
122 -0.181535 5 C s 115 -0.173733 5 C px
210 0.169220 8 Cl s 212 -0.166855 8 Cl px
117 0.154506 5 C pz 88 -0.144574 4 O px
91 -0.142742 4 O s 90 -0.131725 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.245135D-01
MO Center= -4.3D-02, 2.4D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207333 5 C py 187 -0.201798 7 Cl py
141 0.173060 6 Cl s 176 -0.173044 7 Cl s
151 -0.164470 6 Cl px 153 -0.159897 6 Cl pz
89 0.143823 4 O py 117 0.139232 5 C pz
140 0.137686 6 Cl s 175 -0.137673 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.862700D-01
MO Center= 6.0D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299315 5 C s 91 -0.210063 4 O s
123 -0.187497 5 C px 115 0.182141 5 C px
87 -0.177970 4 O s 221 -0.157557 8 Cl px
157 -0.151648 6 Cl s 192 -0.151614 7 Cl s
152 -0.143751 6 Cl py 187 0.142547 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.079648D-01
MO Center= 3.8D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.245300 4 O px 92 0.218030 4 O px
84 0.168470 4 O px 7 0.161485 1 O px
11 0.143463 1 O px 223 0.139893 8 Cl pz
61 0.138391 3 O px 221 0.130280 8 Cl px
186 -0.127517 7 Cl px 222 -0.120703 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.016974D-01
MO Center= -8.8D-01, -8.0D-01, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.253634 1 O py 62 -0.223699 3 O py
12 0.216925 1 O py 66 -0.195121 3 O py
4 0.173525 1 O py 9 0.170028 1 O pz
58 -0.153547 3 O py 63 -0.150057 3 O pz
13 0.145422 1 O pz 67 -0.130879 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.958000D-01
MO Center= 3.4D-02, -1.9D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.259718 4 O py 93 0.239145 4 O py
85 0.179049 4 O py 90 0.174325 4 O pz
94 0.160503 4 O pz 151 0.159229 6 Cl px
62 -0.148933 3 O py 222 -0.143975 8 Cl py
66 -0.127343 3 O py 186 -0.122829 7 Cl px
Vector 38 Occ=2.000000D+00 E=-3.857889D-01
MO Center= -8.2D-01, -8.0D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.321018 1 O px 11 0.276360 1 O px
3 0.221068 1 O px 63 0.216961 3 O pz
67 0.188460 3 O pz 59 0.150426 3 O pz
62 -0.129894 3 O py 186 0.126714 7 Cl px
151 0.109240 6 Cl px 66 -0.106384 3 O py
Vector 39 Occ=2.000000D+00 E=-3.722201D-01
MO Center= -1.9D-01, 3.8D-01, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.305075 7 Cl pz 152 -0.261382 6 Cl py
153 0.212222 6 Cl pz 179 -0.189912 7 Cl pz
191 0.186937 7 Cl pz 143 0.162770 6 Cl py
155 -0.162292 6 Cl py 122 0.156760 5 C s
185 0.143159 7 Cl pz 144 -0.132544 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.675905D-01
MO Center= 6.5D-01, 2.4D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288532 8 Cl py 153 0.246679 6 Cl pz
187 0.246080 7 Cl py 223 0.193784 8 Cl pz
225 0.182170 8 Cl py 213 -0.179447 8 Cl py
144 -0.156975 6 Cl pz 178 -0.157514 7 Cl py
156 0.140648 6 Cl pz 190 0.138030 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.577528D-01
MO Center= 2.0D-01, 1.0D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288274 8 Cl pz 186 -0.219616 7 Cl px
151 -0.200670 6 Cl px 214 -0.178789 8 Cl pz
222 -0.178754 8 Cl py 226 0.174708 8 Cl pz
63 0.160761 3 O pz 88 -0.149289 4 O px
67 0.144413 3 O pz 92 -0.140719 4 O px
Vector 42 Occ=2.000000D+00 E=-3.396975D-01
MO Center= 6.8D-01, 3.6D-01, -7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.263419 8 Cl pz 151 0.235485 6 Cl px
186 0.232181 7 Cl px 221 0.221394 8 Cl px
222 -0.221978 8 Cl py 226 0.176939 8 Cl pz
188 -0.171364 7 Cl pz 214 -0.161966 8 Cl pz
153 -0.161147 6 Cl pz 154 0.152909 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.374046D-01
MO Center= -1.6D-01, 4.7D-01, -6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.381104 7 Cl pz 152 0.335901 6 Cl py
191 0.250291 7 Cl pz 179 -0.233367 7 Cl pz
155 0.219841 6 Cl py 143 -0.205244 6 Cl py
153 -0.177146 6 Cl pz 185 0.177120 7 Cl pz
149 0.155639 6 Cl py 222 0.147878 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.264837D-01
MO Center= 3.2D-01, 5.1D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.336291 7 Cl px 222 -0.281594 8 Cl py
151 -0.276945 6 Cl px 189 0.230037 7 Cl px
177 -0.204909 7 Cl px 152 0.194631 6 Cl py
225 -0.191605 8 Cl py 154 -0.189251 6 Cl px
223 -0.189072 8 Cl pz 213 0.171136 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.168813D-01
MO Center= -9.6D-01, -9.1D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367339 2 N py 35 0.317673 2 N py
157 -0.251695 6 Cl s 192 0.249458 7 Cl s
40 0.246960 2 N pz 66 -0.245173 3 O py
12 -0.242872 1 O py 36 0.213670 2 N pz
62 -0.211445 3 O py 8 -0.210057 1 O py
Vector 46 Occ=0.000000D+00 E=-8.722157D-02
MO Center= 1.4D-01, -4.6D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.080003 2 N s 227 -1.079033 8 Cl s
123 0.943213 5 C px 37 0.590068 2 N s
157 0.523304 6 Cl s 192 0.525035 7 Cl s
68 -0.385803 3 O s 228 0.307354 8 Cl px
91 -0.291696 4 O s 33 0.267786 2 N s
Vector 47 Occ=0.000000D+00 E=-7.167333D-02
MO Center= 1.5D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.382091 5 C s 157 -1.671016 6 Cl s
192 -1.671267 7 Cl s 227 -1.131107 8 Cl s
118 0.871391 5 C s 125 -0.581286 5 C pz
194 0.504087 7 Cl py 124 0.452793 5 C py
114 0.441949 5 C s 228 0.414581 8 Cl px
Vector 48 Occ=0.000000D+00 E=-1.581366D-02
MO Center= -1.8D-01, 4.8D-01, -6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.238385 6 Cl s 192 -1.233677 7 Cl s
124 0.797555 5 C py 194 0.575049 7 Cl py
125 0.534737 5 C pz 120 0.472668 5 C py
160 0.459744 6 Cl pz 158 0.416097 6 Cl px
121 0.316842 5 C pz 190 0.316913 7 Cl py
Vector 49 Occ=0.000000D+00 E=-1.256024D-02
MO Center= 3.8D-01, 6.8D-02, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.564574 5 C s 123 -1.516311 5 C px
227 1.496088 8 Cl s 157 -1.466257 6 Cl s
192 -1.470973 7 Cl s 194 0.712353 7 Cl py
95 -0.650981 4 O s 160 -0.641560 6 Cl pz
14 -0.565538 1 O s 228 -0.542853 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.100510D-02
MO Center= 7.1D-01, 2.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.434903 8 Cl s 123 -3.583304 5 C px
122 -3.392153 5 C s 41 -2.690447 2 N s
228 -1.497619 8 Cl px 157 -1.111873 6 Cl s
192 -1.111828 7 Cl s 68 1.010322 3 O s
14 0.997282 1 O s 125 0.898260 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.727213D-02
MO Center= 3.7D-01, -2.8D-02, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.921348 2 N s 14 -2.276840 1 O s
122 1.357551 5 C s 157 -1.078470 6 Cl s
192 -1.070146 7 Cl s 44 1.021701 2 N pz
68 -0.857686 3 O s 125 -0.847819 5 C pz
228 -0.793114 8 Cl px 124 0.694884 5 C py
Vector 52 Occ=0.000000D+00 E= 3.838450D-02
MO Center= -4.9D-02, 3.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.909903 6 Cl s 192 -1.911298 7 Cl s
124 1.416121 5 C py 194 1.234325 7 Cl py
125 0.947859 5 C pz 160 0.893475 6 Cl pz
159 0.729810 6 Cl py 158 0.666571 6 Cl px
195 0.427801 7 Cl pz 190 -0.346475 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.368320D-02
MO Center= -5.3D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.924090 5 C s 123 -2.759811 5 C px
157 -2.674731 6 Cl s 192 -2.674251 7 Cl s
14 2.396803 1 O s 227 2.204143 8 Cl s
41 -1.637123 2 N s 44 -1.488680 2 N pz
68 -1.381746 3 O s 194 1.339327 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.059249D-02
MO Center= -8.4D-02, -1.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.684105 5 C s 125 -3.058274 5 C pz
124 2.047818 5 C py 157 -1.832258 6 Cl s
192 -1.835628 7 Cl s 227 -1.786217 8 Cl s
14 1.715412 1 O s 44 -1.422362 2 N pz
195 1.317628 7 Cl pz 159 -1.280962 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.416547D-02
MO Center= 3.9D-01, 3.1D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.979416 5 C py 157 2.578696 6 Cl s
192 -2.561471 7 Cl s 125 2.006811 5 C pz
229 -0.939843 8 Cl py 158 0.761487 6 Cl px
193 -0.758895 7 Cl px 230 -0.629112 8 Cl pz
123 0.616859 5 C px 195 0.494054 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.523481D-02
MO Center= 4.9D-01, 5.0D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.908105 5 C s 157 -3.351892 6 Cl s
192 -3.365628 7 Cl s 123 -2.805164 5 C px
68 -2.252551 3 O s 42 -1.867177 2 N px
41 1.385110 2 N s 95 1.076665 4 O s
124 0.953747 5 C py 159 -0.778548 6 Cl py
Vector 57 Occ=0.000000D+00 E= 8.391151D-02
MO Center= -1.1D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.298196 5 C px 68 -2.798786 3 O s
227 -2.482278 8 Cl s 42 -2.355704 2 N px
95 1.546627 4 O s 14 1.304508 1 O s
41 1.193848 2 N s 228 1.180190 8 Cl px
125 -1.086647 5 C pz 43 0.991308 2 N py
Vector 58 Occ=0.000000D+00 E= 9.106020D-02
MO Center= 4.6D-01, 3.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.996369 6 Cl s 192 -1.994111 7 Cl s
124 1.383680 5 C py 125 0.930796 5 C pz
229 0.569773 8 Cl py 154 0.546912 6 Cl px
190 0.503853 7 Cl py 120 0.460587 5 C py
225 -0.438429 8 Cl py 158 -0.434226 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.796412D-02
MO Center= 1.7D-01, 7.0D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.611703 5 C s 227 -8.072759 8 Cl s
41 7.497357 2 N s 125 -4.812400 5 C pz
123 4.311756 5 C px 124 2.347885 5 C py
157 -2.179920 6 Cl s 192 -2.179613 7 Cl s
95 -1.912167 4 O s 14 -1.776853 1 O s
Vector 60 Occ=0.000000D+00 E= 1.090818D-01
MO Center= 3.0D-01, 1.8D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.986223 5 C s 157 -10.801220 6 Cl s
192 -10.801556 7 Cl s 123 -7.974820 5 C px
41 -3.856746 2 N s 194 3.581332 7 Cl py
160 -3.072918 6 Cl pz 124 2.423085 5 C py
44 2.105065 2 N pz 159 -1.718091 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.185139D-01
MO Center= 3.3D-01, 1.7D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.172579 5 C s 227 -11.143465 8 Cl s
157 -9.626775 6 Cl s 192 -9.617572 7 Cl s
125 -5.304957 5 C pz 228 3.639906 8 Cl px
124 3.299335 5 C py 95 -3.173156 4 O s
42 2.682177 2 N px 158 -2.551629 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.189671D-01
MO Center= 7.2D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.891130 8 Cl py 124 1.751170 5 C py
192 -1.479249 7 Cl s 157 1.466849 6 Cl s
193 1.426188 7 Cl px 230 -1.270495 8 Cl pz
125 1.170152 5 C pz 158 -1.147869 6 Cl px
160 0.991250 6 Cl pz 194 0.781335 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.206265D-01
MO Center= -2.7D-01, 5.3D-01, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.733985 5 C py 157 5.962632 6 Cl s
192 -5.954487 7 Cl s 125 4.518566 5 C pz
195 -1.886997 7 Cl pz 159 -1.692056 6 Cl py
160 1.518549 6 Cl pz 123 1.385660 5 C px
193 -1.388745 7 Cl px 158 1.273079 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.271555D-01
MO Center= -3.3D-01, -6.2D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.208733 5 C s 157 -10.237438 6 Cl s
192 -10.256106 7 Cl s 227 -7.282493 8 Cl s
68 -5.712662 3 O s 95 -4.048082 4 O s
14 3.859210 1 O s 44 -3.446761 2 N pz
123 -2.799148 5 C px 43 2.762645 2 N py
Vector 65 Occ=0.000000D+00 E= 1.360109D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.984102 6 Cl s 192 -5.962779 7 Cl s
124 4.780275 5 C py 125 3.216030 5 C pz
43 -1.727947 2 N py 158 1.672586 6 Cl px
194 1.644813 7 Cl py 193 -1.200529 7 Cl px
44 -1.153347 2 N pz 160 1.080915 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.458560D-01
MO Center= 3.2D-01, 1.6D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.105666 5 C s 157 -9.198914 6 Cl s
192 -9.205803 7 Cl s 227 -7.048570 8 Cl s
41 -4.187431 2 N s 42 -3.557036 2 N px
194 2.701901 7 Cl py 123 2.420234 5 C px
158 -2.318019 6 Cl px 68 -1.941897 3 O s
Vector 67 Occ=0.000000D+00 E= 1.611514D-01
MO Center= -1.1D+00, -3.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.190666 5 C px 227 -11.407228 8 Cl s
157 8.581636 6 Cl s 192 8.570784 7 Cl s
122 -7.900436 5 C s 125 -3.209025 5 C pz
95 2.965914 4 O s 160 2.908182 6 Cl pz
194 -2.836086 7 Cl py 41 2.731734 2 N s
Vector 68 Occ=0.000000D+00 E= 1.710939D-01
MO Center= -2.9D-01, 4.1D-02, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.404701 6 Cl s 192 -5.415975 7 Cl s
194 2.258213 7 Cl py 160 1.808310 6 Cl pz
124 1.321923 5 C py 158 1.148986 6 Cl px
159 0.924323 6 Cl py 125 0.877843 5 C pz
141 -0.755890 6 Cl s 176 0.756664 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.778344D-01
MO Center= 4.3D-01, -3.8D-03, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.263116 2 N s 122 -8.800013 5 C s
125 -5.966809 5 C pz 123 3.445138 5 C px
124 3.298065 5 C py 44 -1.795923 2 N pz
14 -1.750536 1 O s 230 1.732415 8 Cl pz
42 1.317831 2 N px 195 1.309799 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.950355D-01
MO Center= -3.1D-01, 1.2D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 35.838450 5 C s 227 -16.440883 8 Cl s
157 -9.942285 6 Cl s 192 -9.942837 7 Cl s
125 -7.042828 5 C pz 228 4.366722 8 Cl px
124 4.286760 5 C py 41 -2.660373 2 N s
123 2.170335 5 C px 159 -1.999291 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.236602D-01
MO Center= -4.0D-02, -2.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.449420 5 C s 123 -22.645736 5 C px
157 -18.501298 6 Cl s 192 -18.514020 7 Cl s
227 15.601395 8 Cl s 41 -11.035817 2 N s
194 4.672983 7 Cl py 68 4.019398 3 O s
160 -4.021226 6 Cl pz 44 3.336247 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.408545D-01
MO Center= -9.4D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.284733 6 Cl s 192 -7.251640 7 Cl s
124 4.085422 5 C py 125 2.740378 5 C pz
194 2.150233 7 Cl py 160 2.013889 6 Cl pz
16 -1.382697 1 O py 70 1.084714 3 O py
17 -0.926990 1 O pz 43 0.867501 2 N py
Vector 73 Occ=0.000000D+00 E= 2.473561D-01
MO Center= -3.2D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.211196 5 C s 157 -18.637342 6 Cl s
192 -18.654296 7 Cl s 123 -14.122639 5 C px
41 -7.583973 2 N s 194 4.752703 7 Cl py
227 4.286858 8 Cl s 160 -3.922334 6 Cl pz
42 3.173077 2 N px 124 2.732418 5 C py
Vector 74 Occ=0.000000D+00 E= 2.528609D-01
MO Center= -3.8D-01, -8.0D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.568930 5 C s 227 -12.829213 8 Cl s
41 -9.216842 2 N s 123 6.276977 5 C px
42 -5.130204 2 N px 14 4.507460 1 O s
228 2.742471 8 Cl px 157 -2.422269 6 Cl s
124 -2.255632 5 C py 98 2.095249 4 O pz
Vector 75 Occ=0.000000D+00 E= 2.530442D-01
MO Center= -5.3D-01, -4.8D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.009827 7 Cl s 157 -5.636721 6 Cl s
124 -5.445009 5 C py 125 -3.847441 5 C pz
43 2.567281 2 N py 122 -2.362528 5 C s
123 -2.077024 5 C px 44 1.946829 2 N pz
70 -1.849159 3 O py 227 1.783106 8 Cl s
Vector 76 Occ=0.000000D+00 E= 2.621468D-01
MO Center= -3.7D-01, -8.3D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.689674 8 Cl s 123 -10.257758 5 C px
122 -7.616067 5 C s 125 5.410062 5 C pz
44 -4.279084 2 N pz 228 -3.001318 8 Cl px
43 2.936260 2 N py 14 2.737146 1 O s
68 -2.145539 3 O s 41 -2.133296 2 N s
Vector 77 Occ=0.000000D+00 E= 2.724228D-01
MO Center= -3.9D-01, -4.7D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.960116 8 Cl s 123 -11.528824 5 C px
41 -7.704537 2 N s 122 -6.399872 5 C s
95 3.302340 4 O s 228 -2.905650 8 Cl px
14 2.798365 1 O s 125 2.513071 5 C pz
192 -2.382155 7 Cl s 157 -2.367863 6 Cl s
Vector 78 Occ=0.000000D+00 E= 2.957962D-01
MO Center= 8.5D-02, -6.5D-01, 9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.116700 5 C py 157 6.433124 6 Cl s
192 -6.410490 7 Cl s 125 4.776149 5 C pz
97 -2.913446 4 O py 43 2.853866 2 N py
98 -1.954512 4 O pz 44 1.915357 2 N pz
70 -1.526602 3 O py 123 1.469982 5 C px
Vector 79 Occ=0.000000D+00 E= 3.008707D-01
MO Center= 2.8D-01, -3.0D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.663137 5 C s 41 -20.662353 2 N s
157 -17.443813 6 Cl s 192 -17.441749 7 Cl s
123 -9.851415 5 C px 68 5.545797 3 O s
44 4.973743 2 N pz 96 -4.366365 4 O px
194 4.329281 7 Cl py 160 -3.430625 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.125433D-01
MO Center= -3.4D-01, -8.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.534036 5 C s 157 -11.311161 6 Cl s
192 -11.338164 7 Cl s 123 -5.376940 5 C px
68 -5.289136 3 O s 41 4.889535 2 N s
14 -4.535478 1 O s 42 -3.657960 2 N px
95 -3.654417 4 O s 194 2.908713 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.326013D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.940482 5 C py 125 1.976629 5 C pz
194 -1.142176 7 Cl py 43 -1.008501 2 N py
190 0.963654 7 Cl py 229 -0.941707 8 Cl py
160 -0.879641 6 Cl pz 159 -0.846353 6 Cl py
97 -0.792627 4 O py 156 0.738771 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.341113D-01
MO Center= 7.2D-03, 7.2D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.795054 4 O s 42 -3.761361 2 N px
44 3.623544 2 N pz 227 -2.565522 8 Cl s
14 -2.387971 1 O s 228 1.846350 8 Cl px
43 -1.660179 2 N py 71 -1.618106 3 O pz
15 1.605335 1 O px 68 -1.327227 3 O s
Vector 83 Occ=0.000000D+00 E= 3.409770D-01
MO Center= -3.9D-01, -2.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.624914 5 C s 123 -12.931743 5 C px
227 11.257635 8 Cl s 68 -10.353768 3 O s
157 -8.705318 6 Cl s 192 -8.703365 7 Cl s
125 5.925822 5 C pz 42 -5.380603 2 N px
98 4.563756 4 O pz 95 -3.732402 4 O s
Vector 84 Occ=0.000000D+00 E= 3.656970D-01
MO Center= -2.7D-01, -3.7D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.322288 5 C s 157 -13.794972 6 Cl s
192 -13.790687 7 Cl s 123 -10.095506 5 C px
95 -9.440494 4 O s 14 6.979517 1 O s
41 -6.236474 2 N s 44 -3.724317 2 N pz
194 3.648612 7 Cl py 160 -3.393160 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.785830D-01
MO Center= -3.8D-01, 4.0D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.081853 7 Cl s 157 1.071423 6 Cl s
155 0.944204 6 Cl py 190 0.875448 7 Cl py
195 -0.861546 7 Cl pz 191 0.774645 7 Cl pz
159 -0.738300 6 Cl py 154 0.555835 6 Cl px
124 0.525717 5 C py 43 0.518596 2 N py
Vector 86 Occ=0.000000D+00 E= 3.969351D-01
MO Center= -1.7D-01, -4.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.646188 8 Cl s 123 9.818395 5 C px
95 8.742684 4 O s 68 -7.735895 3 O s
42 -7.657577 2 N px 14 6.275626 1 O s
157 2.928661 6 Cl s 192 2.928044 7 Cl s
118 -2.858522 5 C s 228 2.457867 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.028983D-01
MO Center= -3.4D-01, 4.1D-01, -5.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.619598 5 C s 41 -6.523321 2 N s
157 -4.188663 6 Cl s 192 -4.191763 7 Cl s
123 -4.108027 5 C px 125 3.337502 5 C pz
227 3.038954 8 Cl s 95 2.633367 4 O s
42 -2.447384 2 N px 96 -2.075980 4 O px
Vector 88 Occ=0.000000D+00 E= 4.094893D-01
MO Center= 4.0D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.923408 5 C py 190 1.348522 7 Cl py
121 1.290448 5 C pz 154 1.123952 6 Cl px
43 1.106856 2 N py 156 0.957898 6 Cl pz
141 0.909979 6 Cl s 176 -0.910678 7 Cl s
124 -0.814541 5 C py 44 0.749104 2 N pz
Vector 89 Occ=0.000000D+00 E= 4.208883D-01
MO Center= 1.3D+00, 3.4D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.534476 8 Cl s 123 -8.227727 5 C px
14 -4.115871 1 O s 41 -3.354764 2 N s
157 -2.933308 6 Cl s 192 -2.932890 7 Cl s
98 2.110841 4 O pz 125 2.033959 5 C pz
44 1.890512 2 N pz 95 1.803289 4 O s
Vector 90 Occ=0.000000D+00 E= 4.238347D-01
MO Center= 2.0D-01, 4.3D-01, -6.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.996255 7 Cl px 43 0.952264 2 N py
124 -0.902434 5 C py 225 0.884513 8 Cl py
154 -0.802365 6 Cl px 193 -0.692895 7 Cl px
156 0.669493 6 Cl pz 158 0.650289 6 Cl px
44 0.619969 2 N pz 125 -0.606618 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.272441D-01
MO Center= 3.0D-02, 4.7D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.487736 1 O s 227 4.238582 8 Cl s
44 -3.347857 2 N pz 95 -3.080442 4 O s
68 -2.906208 3 O s 122 -2.868899 5 C s
123 -2.437010 5 C px 43 2.320737 2 N py
121 1.756583 5 C pz 125 1.644653 5 C pz
Vector 92 Occ=0.000000D+00 E= 4.275965D-01
MO Center= 7.9D-01, 4.6D-01, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.267895 8 Cl py 229 -1.243488 8 Cl py
193 1.100098 7 Cl px 189 -0.943447 7 Cl px
158 -0.871278 6 Cl px 226 0.856797 8 Cl pz
230 -0.837677 8 Cl pz 154 0.811199 6 Cl px
160 0.651530 6 Cl pz 159 0.579227 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323662D-01
MO Center= 3.8D-01, 2.2D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.140107 8 Cl s 14 -8.378874 1 O s
123 -8.208239 5 C px 42 7.019572 2 N px
122 -6.558425 5 C s 68 6.505215 3 O s
95 -3.081353 4 O s 43 -2.639165 2 N py
224 -2.132682 8 Cl px 41 2.093958 2 N s
Vector 94 Occ=0.000000D+00 E= 4.372183D-01
MO Center= -1.4D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.583857 5 C py 156 -1.330797 6 Cl pz
190 -1.116832 7 Cl py 195 -1.095522 7 Cl pz
191 1.084293 7 Cl pz 125 1.052617 5 C pz
159 -0.985933 6 Cl py 120 -0.899135 5 C py
155 0.748385 6 Cl py 160 0.731212 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.450601D-01
MO Center= 7.7D-01, 1.0D-01, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.616719 5 C s 157 -11.494246 6 Cl s
192 -11.491216 7 Cl s 95 -8.401760 4 O s
14 7.250508 1 O s 123 -5.743830 5 C px
227 -5.182899 8 Cl s 68 -4.264865 3 O s
44 -4.057771 2 N pz 43 3.096825 2 N py
Vector 96 Occ=0.000000D+00 E= 4.590262D-01
MO Center= 4.0D-01, 3.8D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.939457 2 N py 70 -0.787386 3 O py
44 0.645774 2 N pz 71 -0.530079 3 O pz
97 -0.506285 4 O py 238 0.419774 8 Cl d 0
225 0.386142 8 Cl py 192 0.359328 7 Cl s
204 0.356683 7 Cl d 1 98 -0.347666 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.712309D-01
MO Center= -3.7D-01, -3.6D-01, 6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.451488 5 C s 157 -13.113959 6 Cl s
192 -13.098832 7 Cl s 123 -11.172913 5 C px
14 9.066382 1 O s 68 -9.024882 3 O s
41 -6.898988 2 N s 227 6.651332 8 Cl s
95 -5.470493 4 O s 125 4.942847 5 C pz
Vector 98 Occ=0.000000D+00 E= 4.733999D-01
MO Center= 2.2D-01, 3.1D-01, -5.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.615175 5 C s 157 -9.422428 6 Cl s
192 -9.424087 7 Cl s 123 -5.417163 5 C px
14 -3.655373 1 O s 124 2.947558 5 C py
98 2.930673 4 O pz 125 -2.738760 5 C pz
227 2.423978 8 Cl s 194 1.836332 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.813943D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.840828 5 C s 68 -6.991363 3 O s
157 -4.964012 6 Cl s 192 -4.957353 7 Cl s
14 4.718094 1 O s 44 -3.357467 2 N pz
95 -3.039675 4 O s 42 -2.983943 2 N px
43 2.865499 2 N py 227 -2.219176 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.824535D-01
MO Center= -1.4D-01, 5.5D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.632699 6 Cl pz 225 0.582752 8 Cl py
191 -0.540180 7 Cl pz 195 0.454587 7 Cl pz
203 0.435192 7 Cl d 0 190 0.389910 7 Cl py
226 0.388959 8 Cl pz 43 -0.365077 2 N py
159 0.354513 6 Cl py 189 0.353284 7 Cl px
Vector 101 Occ=0.000000D+00 E= 5.367525D-01
MO Center= -4.6D-01, 1.4D-01, -7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.654206 5 C px 68 5.060885 3 O s
227 -4.898190 8 Cl s 95 4.622466 4 O s
14 -4.232608 1 O s 122 -3.940473 5 C s
157 2.888511 6 Cl s 192 2.869324 7 Cl s
44 2.418738 2 N pz 69 1.963863 3 O px
Vector 102 Occ=0.000000D+00 E= 5.404655D-01
MO Center= -1.3D-01, 3.0D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.785102 5 C s 123 -13.405318 5 C px
157 -12.758637 6 Cl s 192 -12.784427 7 Cl s
41 -9.736263 2 N s 227 7.589370 8 Cl s
95 -6.371476 4 O s 194 3.067598 7 Cl py
98 2.800546 4 O pz 160 -2.774567 6 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.434993D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.869501 6 Cl s 192 -5.831960 7 Cl s
124 4.103673 5 C py 125 2.757242 5 C pz
120 1.658530 5 C py 160 1.338585 6 Cl pz
155 1.316866 6 Cl py 194 1.311131 7 Cl py
191 1.238667 7 Cl pz 121 1.109418 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.955444D-01
MO Center= 5.9D-01, -1.1D-01, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.384136 5 C s 41 -11.813728 2 N s
157 -6.463369 6 Cl s 192 -6.461526 7 Cl s
98 3.923918 4 O pz 68 3.680607 3 O s
96 -3.501457 4 O px 123 -3.423332 5 C px
42 -1.986856 2 N px 44 1.925926 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.387238D-01
MO Center= 3.8D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.111856 7 Cl px 225 -1.057786 8 Cl py
154 -0.878925 6 Cl px 193 -0.804558 7 Cl px
155 0.761303 6 Cl py 229 0.746650 8 Cl py
226 -0.709915 8 Cl pz 158 0.664740 6 Cl px
159 -0.502016 6 Cl py 230 0.501114 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.461606D-01
MO Center= -1.2D-01, 4.3D-01, -6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.763848 6 Cl s 192 -3.762261 7 Cl s
190 1.062455 7 Cl py 120 1.046435 5 C py
124 1.035653 5 C py 194 0.976157 7 Cl py
154 0.873588 6 Cl px 160 0.846154 6 Cl pz
156 0.770777 6 Cl pz 121 0.702572 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.661844D-01
MO Center= 4.7D-01, 4.4D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.364130 5 C s 157 -11.760099 6 Cl s
192 -11.756902 7 Cl s 123 -9.156192 5 C px
227 6.832020 8 Cl s 41 -6.638008 2 N s
194 2.753060 7 Cl py 98 2.708781 4 O pz
95 -2.322858 4 O s 160 -2.223685 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.976186D-01
MO Center= 9.3D-03, 3.5D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.830659 5 C s 123 -9.137765 5 C px
227 8.455422 8 Cl s 41 -6.474202 2 N s
157 -6.267946 6 Cl s 192 -6.270550 7 Cl s
125 3.065035 5 C pz 98 1.778409 4 O pz
194 1.633718 7 Cl py 95 -1.585310 4 O s
Vector 109 Occ=0.000000D+00 E= 7.261209D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.324222 6 Cl s 192 -3.314435 7 Cl s
124 2.741716 5 C py 125 1.838892 5 C pz
39 1.634584 2 N py 40 1.101208 2 N pz
43 -1.038284 2 N py 158 0.728523 6 Cl px
44 -0.696225 2 N pz 35 -0.621138 2 N py
Vector 110 Occ=0.000000D+00 E= 7.356168D-01
MO Center= 4.6D-01, -9.0D-02, -6.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.103614 8 Cl s 123 -8.474828 5 C px
157 -4.473655 6 Cl s 192 -4.468751 7 Cl s
118 -2.901203 5 C s 14 -2.467358 1 O s
40 2.006234 2 N pz 228 -1.763354 8 Cl px
68 1.705065 3 O s 95 1.619374 4 O s
Vector 111 Occ=0.000000D+00 E= 8.148379D-01
MO Center= 2.1D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.579853 5 C py 121 1.731504 5 C pz
141 1.165926 6 Cl s 176 -1.166288 7 Cl s
124 -0.761445 5 C py 225 -0.692113 8 Cl py
191 -0.687936 7 Cl pz 155 -0.639000 6 Cl py
116 -0.609137 5 C py 192 0.577092 7 Cl s
Vector 112 Occ=0.000000D+00 E= 8.370281D-01
MO Center= -7.3D-01, -3.9D-01, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.338891 2 N s 68 -5.256522 3 O s
123 4.144961 5 C px 227 -4.041997 8 Cl s
38 -2.967857 2 N px 125 -2.369911 5 C pz
14 -2.220083 1 O s 121 1.953855 5 C pz
118 1.891565 5 C s 122 -1.872436 5 C s
Vector 113 Occ=0.000000D+00 E= 8.625255D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.028000 6 Cl s 192 -4.011410 7 Cl s
124 2.314219 5 C py 125 1.564054 5 C pz
194 0.924908 7 Cl py 120 0.825730 5 C py
160 0.763407 6 Cl pz 97 -0.655956 4 O py
190 0.635014 7 Cl py 158 0.622382 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.794811D-01
MO Center= -5.1D-01, -4.6D-01, 8.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.326347 5 C s 41 -10.208864 2 N s
157 -7.341843 6 Cl s 192 -7.351828 7 Cl s
123 -6.241952 5 C px 37 3.908236 2 N s
44 3.116156 2 N pz 118 -2.902107 5 C s
95 2.682886 4 O s 42 -2.340341 2 N px
Vector 115 Occ=0.000000D+00 E= 9.029115D-01
MO Center= -2.0D-01, -1.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.294629 5 C s 95 -8.428526 4 O s
157 -7.164346 6 Cl s 192 -7.170634 7 Cl s
123 -4.563470 5 C px 121 4.470659 5 C pz
118 4.094983 5 C s 120 -3.127491 5 C py
68 3.090214 3 O s 91 -2.684398 4 O s
Vector 116 Occ=0.000000D+00 E= 9.111381D-01
MO Center= 1.7D-01, -3.4D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.303840 5 C s 123 -4.735805 5 C px
118 -4.632728 5 C s 37 4.132973 2 N s
157 -3.853367 6 Cl s 192 -3.849901 7 Cl s
10 -3.714671 1 O s 14 -3.399105 1 O s
119 -3.263653 5 C px 68 3.239389 3 O s
Vector 117 Occ=0.000000D+00 E= 9.564526D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.505695 5 C s 95 -5.485205 4 O s
157 -2.697498 6 Cl s 192 -2.692935 7 Cl s
38 2.426518 2 N px 64 1.905580 3 O s
227 -1.908070 8 Cl s 14 1.845199 1 O s
123 -1.779474 5 C px 37 -1.689536 2 N s
Vector 118 Occ=0.000000D+00 E= 9.761489D-01
MO Center= 1.7D-01, -4.6D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.810194 5 C s 157 -5.692957 6 Cl s
192 -5.699680 7 Cl s 41 -3.316324 2 N s
123 -3.144604 5 C px 227 -1.949944 8 Cl s
95 -1.469420 4 O s 194 1.348295 7 Cl py
119 1.336075 5 C px 14 1.289969 1 O s
Vector 119 Occ=0.000000D+00 E= 1.001125D+00
MO Center= -1.1D+00, -7.7D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.459944 5 C py 157 1.344748 6 Cl s
192 -1.343715 7 Cl s 66 -1.123539 3 O py
12 1.027742 1 O py 125 0.981523 5 C pz
70 0.823696 3 O py 67 -0.754120 3 O pz
16 -0.704687 1 O py 13 0.687142 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.015417D+00
MO Center= 4.3D-02, -4.4D-01, 6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.027134 5 C py 125 1.357730 5 C pz
97 -1.300005 4 O py 192 -1.205388 7 Cl s
157 1.176302 6 Cl s 98 -0.883678 4 O pz
120 0.693935 5 C py 131 0.654998 5 C d -2
93 0.538836 4 O py 121 0.473347 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.026812D+00
MO Center= 1.4D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.055750 5 C s 37 4.025312 2 N s
95 3.039603 4 O s 14 -2.854764 1 O s
157 2.574633 6 Cl s 192 2.562980 7 Cl s
10 -1.896662 1 O s 98 1.803632 4 O pz
96 -1.656028 4 O px 41 -1.608164 2 N s
Vector 122 Occ=0.000000D+00 E= 1.055605D+00
MO Center= -2.3D-01, -6.7D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.139591 1 O py 43 1.136481 2 N py
157 1.060566 6 Cl s 192 -1.063457 7 Cl s
16 -1.017979 1 O py 13 0.772671 1 O pz
44 0.764924 2 N pz 17 -0.679502 1 O pz
141 -0.662738 6 Cl s 176 0.660375 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.059444D+00
MO Center= -4.7D-01, -4.1D-01, 7.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.347741 5 C s 68 -6.327158 3 O s
37 6.192520 2 N s 157 -4.951642 6 Cl s
192 -4.944367 7 Cl s 118 4.737291 5 C s
95 -4.303224 4 O s 64 -3.640899 3 O s
42 -3.145838 2 N px 123 -3.156923 5 C px
Vector 124 Occ=0.000000D+00 E= 1.083139D+00
MO Center= -5.0D-01, -9.1D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.619220 2 N s 37 6.183657 2 N s
95 -5.371986 4 O s 118 5.047024 5 C s
68 -4.344864 3 O s 14 -2.590579 1 O s
122 -2.066868 5 C s 11 1.880902 1 O px
10 -1.850416 1 O s 44 -1.708841 2 N pz
Vector 125 Occ=0.000000D+00 E= 1.087804D+00
MO Center= -6.5D-01, -5.1D-01, 9.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.372026 2 N py 66 1.008120 3 O py
70 -0.886310 3 O py 12 0.848971 1 O py
16 -0.837331 1 O py 124 -0.756060 5 C py
44 0.710449 2 N pz 176 0.705509 7 Cl s
141 -0.643574 6 Cl s 133 0.631555 5 C d 0
Vector 126 Occ=0.000000D+00 E= 1.090565D+00
MO Center= -7.9D-01, -6.2D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.639860 5 C s 14 9.509541 1 O s
68 -8.617041 3 O s 157 -5.850569 6 Cl s
192 -5.870099 7 Cl s 38 -5.175714 2 N px
40 -4.927199 2 N pz 123 -4.780893 5 C px
10 4.724608 1 O s 64 -4.488092 3 O s
Vector 127 Occ=0.000000D+00 E= 1.106291D+00
MO Center= -6.7D-01, 1.4D-01, -1.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.679050 6 Cl s 192 -2.648848 7 Cl s
141 -1.698670 6 Cl s 176 1.691244 7 Cl s
140 1.451086 6 Cl s 175 -1.448771 7 Cl s
194 1.197411 7 Cl py 160 1.006927 6 Cl pz
124 0.897076 5 C py 190 -0.710811 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133139D+00
MO Center= -3.2D-01, -3.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.415325 5 C s 95 -4.920172 4 O s
118 4.668445 5 C s 157 -4.531663 6 Cl s
192 -4.534535 7 Cl s 37 4.096271 2 N s
121 2.865972 5 C pz 14 -2.819166 1 O s
91 -2.791697 4 O s 41 2.367572 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159039D+00
MO Center= -7.1D-01, -4.0D-01, 8.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.063801 8 Cl s 42 5.373468 2 N px
123 -5.254795 5 C px 95 -5.005208 4 O s
14 -4.564954 1 O s 118 4.415143 5 C s
122 -3.505697 5 C s 68 3.135344 3 O s
37 2.252102 2 N s 211 -2.241624 8 Cl s
Vector 130 Occ=0.000000D+00 E= 1.189496D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.706764 5 C py 192 -2.439119 7 Cl s
157 2.414275 6 Cl s 125 1.818448 5 C pz
93 1.773857 4 O py 97 -1.670619 4 O py
94 1.191667 4 O pz 43 1.178329 2 N py
98 -1.118176 4 O pz 44 0.789436 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204328D+00
MO Center= 7.2D-02, 5.5D-02, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.291140 5 C px 122 -6.263969 5 C s
227 -6.232910 8 Cl s 118 -4.801066 5 C s
157 4.789231 6 Cl s 192 4.779032 7 Cl s
95 2.941837 4 O s 41 2.780823 2 N s
14 -2.327577 1 O s 141 2.267817 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229715D+00
MO Center= 1.1D+00, -1.8D-01, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.187790 5 C s 41 -6.343602 2 N s
157 -5.140386 6 Cl s 192 -5.141140 7 Cl s
211 -4.601702 8 Cl s 123 -3.765685 5 C px
227 2.694604 8 Cl s 119 2.602580 5 C px
38 2.363592 2 N px 42 -2.179238 2 N px
Vector 133 Occ=0.000000D+00 E= 1.257806D+00
MO Center= -6.1D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.181778 6 Cl s 176 -4.185315 7 Cl s
120 4.124173 5 C py 121 2.764369 5 C pz
157 -2.560602 6 Cl s 192 2.557915 7 Cl s
124 -2.090038 5 C py 190 1.531439 7 Cl py
125 -1.400366 5 C pz 140 -1.281142 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281802D+00
MO Center= 2.5D-01, -6.4D-02, 2.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.452108 5 C s 211 3.529287 8 Cl s
95 -3.042005 4 O s 157 -2.659449 6 Cl s
192 -2.655068 7 Cl s 121 2.516974 5 C pz
38 2.504219 2 N px 119 -2.450225 5 C px
91 -2.166197 4 O s 118 -1.908145 5 C s
Vector 135 Occ=0.000000D+00 E= 1.309270D+00
MO Center= 6.6D-02, -8.5D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.182372 5 C s 157 -7.132006 6 Cl s
192 -7.129958 7 Cl s 14 6.434143 1 O s
41 -6.297821 2 N s 123 -4.988618 5 C px
68 -4.514837 3 O s 119 -3.838136 5 C px
141 -3.666010 6 Cl s 176 -3.663368 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.380735D+00
MO Center= -1.9D-01, -7.5D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.110217 5 C s 37 -4.031225 2 N s
118 3.606033 5 C s 121 2.839358 5 C pz
157 -2.705305 6 Cl s 192 -2.702149 7 Cl s
40 2.205421 2 N pz 98 2.172875 4 O pz
120 -2.128803 5 C py 91 -1.716676 4 O s
Vector 137 Occ=0.000000D+00 E= 1.448879D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.585866 3 O d 0 192 0.530395 7 Cl s
23 0.514752 1 O d -2 157 -0.485489 6 Cl s
26 -0.361227 1 O d 1 120 0.344113 5 C py
81 0.295079 3 O d 2 78 0.290011 3 O d -1
141 0.263631 6 Cl s 176 -0.255830 7 Cl s
Vector 138 Occ=0.000000D+00 E= 1.466912D+00
MO Center= -5.2D-01, -4.3D-01, 8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.741633 5 C s 41 -3.717292 2 N s
157 -3.713532 6 Cl s 192 -3.707328 7 Cl s
123 -2.781498 5 C px 10 1.844714 1 O s
119 -1.674433 5 C px 37 -1.512222 2 N s
68 1.166545 3 O s 64 -1.008525 3 O s
Vector 139 Occ=0.000000D+00 E= 1.492174D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.762522 5 C s 41 6.458140 2 N s
68 -5.164232 3 O s 14 -4.494747 1 O s
64 4.454635 3 O s 10 4.191874 1 O s
37 -3.984161 2 N s 95 3.161801 4 O s
157 2.019897 6 Cl s 192 2.016009 7 Cl s
Vector 140 Occ=0.000000D+00 E= 1.507241D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.349053 5 C py 192 -1.258346 7 Cl s
157 1.232054 6 Cl s 141 1.080614 6 Cl s
176 -1.083162 7 Cl s 124 1.024057 5 C py
121 0.908843 5 C pz 125 0.688401 5 C pz
190 0.590196 7 Cl py 97 -0.582543 4 O py
Vector 141 Occ=0.000000D+00 E= 1.605431D+00
MO Center= -4.4D-01, -8.5D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -4.661976 4 O s 68 4.412720 3 O s
123 -3.364930 5 C px 14 -3.317183 1 O s
42 3.078595 2 N px 122 2.803694 5 C s
227 2.639067 8 Cl s 91 2.375395 4 O s
157 -2.034472 6 Cl s 192 -2.033144 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.628967D+00
MO Center= -9.0D-01, -7.8D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.754366 1 O s 68 -6.926648 3 O s
122 6.789186 5 C s 95 -5.536316 4 O s
44 -3.722047 2 N pz 43 2.926882 2 N py
64 2.926711 3 O s 157 -2.531670 6 Cl s
192 -2.528582 7 Cl s 42 -2.091220 2 N px
Vector 143 Occ=0.000000D+00 E= 1.702170D+00
MO Center= -6.7D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.975257 3 O s 10 3.689202 1 O s
68 3.382921 3 O s 41 -2.925046 2 N s
40 -2.579016 2 N pz 38 -2.390033 2 N px
39 2.220891 2 N py 122 2.153633 5 C s
14 -1.800783 1 O s 44 1.666432 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.724782D+00
MO Center= -5.0D-01, -5.8D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.015260 1 O s 122 -3.712648 5 C s
64 -3.405696 3 O s 38 -3.239162 2 N px
40 -3.228783 2 N pz 39 2.829841 2 N py
37 -1.681996 2 N s 157 1.649610 6 Cl s
192 1.650904 7 Cl s 91 1.548965 4 O s
Vector 145 Occ=0.000000D+00 E= 1.799673D+00
MO Center= -5.3D-01, -8.2D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.889401 5 C s 91 -4.254009 4 O s
118 3.890164 5 C s 95 -3.341041 4 O s
37 -3.107716 2 N s 38 2.761702 2 N px
157 -2.722380 6 Cl s 192 -2.721752 7 Cl s
14 2.574032 1 O s 121 2.210544 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819433D+00
MO Center= 7.1D-02, -5.0D-01, 7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.072737 4 O py 120 -1.026458 5 C py
94 0.709585 4 O pz 121 -0.713002 5 C pz
124 0.659216 5 C py 133 -0.661368 5 C d 0
39 -0.565706 2 N py 157 0.512715 6 Cl s
108 -0.489974 4 O d 2 104 -0.481579 4 O d -2
Vector 147 Occ=0.000000D+00 E= 1.831373D+00
MO Center= -4.8D-01, -8.0D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.262887 5 C s 37 3.979747 2 N s
41 -3.557686 2 N s 192 -2.465982 7 Cl s
157 -2.450219 6 Cl s 10 -1.975963 1 O s
123 -1.848690 5 C px 14 1.639592 1 O s
64 -1.481124 3 O s 42 -1.340011 2 N px
Vector 148 Occ=0.000000D+00 E= 1.857182D+00
MO Center= -3.0D-01, -5.2D-01, 8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.013485 5 C py 157 0.958231 6 Cl s
192 -0.943808 7 Cl s 39 0.770158 2 N py
106 -0.698316 4 O d 0 125 0.674055 5 C pz
133 -0.624019 5 C d 0 40 0.510049 2 N pz
66 -0.486476 3 O py 77 -0.480151 3 O d -2
Vector 149 Occ=0.000000D+00 E= 2.055741D+00
MO Center= -7.6D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.630506 2 N d 0 12 0.606031 1 O py
39 -0.601433 2 N py 50 0.583336 2 N d -2
124 -0.517814 5 C py 25 -0.493430 1 O d 0
79 0.491306 3 O d 0 157 -0.475697 6 Cl s
192 0.477575 7 Cl s 27 -0.465465 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.152243D+00
MO Center= 4.0D-01, -4.0D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.083250 5 C s 95 -2.712591 4 O s
94 2.586533 4 O pz 118 2.535993 5 C s
41 2.447739 2 N s 121 1.899915 5 C pz
157 -1.884888 6 Cl s 192 -1.885896 7 Cl s
38 -1.611559 2 N px 93 -1.590629 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226477D+00
MO Center= 1.1D+00, 3.5D-01, -8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.364680 8 Cl py 219 1.255625 8 Cl py
225 0.931765 8 Cl py 223 -0.916456 8 Cl pz
220 0.843231 8 Cl pz 151 -0.792613 6 Cl px
186 0.752175 7 Cl px 148 0.702412 6 Cl px
183 -0.676834 7 Cl px 226 0.625672 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.227574D+00
MO Center= -4.3D-01, 5.0D-01, -6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.340238 6 Cl py 149 -1.207691 6 Cl py
188 1.074078 7 Cl pz 185 -0.978744 7 Cl pz
155 -0.878674 6 Cl py 186 0.779931 7 Cl px
183 -0.733753 7 Cl px 191 -0.713141 7 Cl pz
189 -0.588562 7 Cl px 159 0.503172 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241579D+00
MO Center= 4.5D-01, 2.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.865403 5 C s 41 -2.958791 2 N s
37 2.696247 2 N s 91 -2.582642 4 O s
157 -2.328720 6 Cl s 192 -2.326994 7 Cl s
227 -2.061320 8 Cl s 68 1.719588 3 O s
38 1.557522 2 N px 92 1.439220 4 O px
Vector 154 Occ=0.000000D+00 E= 2.257411D+00
MO Center= -6.6D-01, -4.9D-01, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.768152 2 N d 0 54 0.760137 2 N d 2
25 0.692848 1 O d 0 50 0.653880 2 N d -2
53 -0.651988 2 N d 1 77 0.649312 3 O d -2
66 0.615196 3 O py 12 -0.575592 1 O py
80 -0.501705 3 O d 1 67 0.414612 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.261211D+00
MO Center= 3.0D-01, 3.0D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.035632 4 O s 37 -1.303156 2 N s
14 -0.978335 1 O s 188 -0.932872 7 Cl pz
95 0.909114 4 O s 185 0.858188 7 Cl pz
223 -0.850952 8 Cl pz 118 -0.817453 5 C s
220 0.766439 8 Cl pz 92 -0.750903 4 O px
Vector 156 Occ=0.000000D+00 E= 2.267296D+00
MO Center= 4.2D-01, 4.8D-02, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.335289 5 C s 91 -4.068591 4 O s
157 -3.899361 6 Cl s 192 -3.898109 7 Cl s
37 3.299151 2 N s 123 -2.585446 5 C px
95 -2.327447 4 O s 118 2.028738 5 C s
92 1.609095 4 O px 121 1.554827 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279590D+00
MO Center= 5.9D-01, 4.1D-01, -8.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.717688 6 Cl px 222 -0.686109 8 Cl py
186 -0.663551 7 Cl px 148 -0.642558 6 Cl px
219 0.630659 8 Cl py 183 0.598881 7 Cl px
223 -0.461203 8 Cl pz 220 0.423932 8 Cl pz
231 0.361674 8 Cl d -2 165 0.358584 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.306128D+00
MO Center= -2.1D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.243569 5 C s 37 2.636091 2 N s
227 -2.545930 8 Cl s 91 -2.106771 4 O s
123 1.818803 5 C px 64 -1.623461 3 O s
118 1.136348 5 C s 125 -0.979034 5 C pz
186 0.850850 7 Cl px 10 -0.798326 1 O s
Vector 159 Occ=0.000000D+00 E= 2.344771D+00
MO Center= 7.0D-01, 4.3D-01, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.604817 8 Cl d 0 199 0.426371 7 Cl d 1
238 -0.400981 8 Cl d 0 164 -0.387564 6 Cl d 1
235 0.346310 8 Cl d 2 157 0.344320 6 Cl s
192 -0.336319 7 Cl s 196 0.291690 7 Cl d -2
232 0.287043 8 Cl d -1 153 0.278129 6 Cl pz
Vector 160 Occ=0.000000D+00 E= 2.348853D+00
MO Center= -2.8D-01, 5.9D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.987436 6 Cl pz 187 0.941512 7 Cl py
150 -0.787891 6 Cl pz 120 0.775374 5 C py
184 -0.736688 7 Cl py 121 0.518807 5 C pz
141 0.507241 6 Cl s 176 -0.507294 7 Cl s
161 0.448619 6 Cl d -2 156 -0.443669 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.354997D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.422535 5 C s 123 -1.521310 5 C px
157 -1.464190 6 Cl s 192 -1.464717 7 Cl s
64 -1.161348 3 O s 37 0.992385 2 N s
227 0.870599 8 Cl s 232 -0.711128 8 Cl d -1
65 -0.590420 3 O px 38 -0.558135 2 N px
Vector 162 Occ=0.000000D+00 E= 2.366604D+00
MO Center= 2.7D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.624988 5 C s 227 -1.127397 8 Cl s
38 -1.096600 2 N px 64 -0.982678 3 O s
94 0.895564 4 O pz 95 -0.871899 4 O s
188 -0.820727 7 Cl pz 152 0.762700 6 Cl py
157 -0.747842 6 Cl s 192 -0.742229 7 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368788D+00
MO Center= -8.8D-02, 5.3D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.088883 6 Cl pz 192 1.053238 7 Cl s
157 -1.046608 6 Cl s 187 1.036039 7 Cl py
150 -0.837910 6 Cl pz 184 -0.763009 7 Cl py
124 -0.757259 5 C py 120 0.627579 5 C py
141 0.544224 6 Cl s 176 -0.544824 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382720D+00
MO Center= 3.4D-02, 1.3D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.741437 5 C s 41 -2.169274 2 N s
64 2.139563 3 O s 37 -2.033826 2 N s
157 -1.956335 6 Cl s 192 -1.948927 7 Cl s
123 -1.605766 5 C px 38 1.480749 2 N px
10 1.309706 1 O s 95 -1.222347 4 O s
Vector 165 Occ=0.000000D+00 E= 2.408624D+00
MO Center= 2.7D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.087546 7 Cl s 157 1.066529 6 Cl s
124 0.895963 5 C py 188 -0.761059 7 Cl pz
152 -0.727199 6 Cl py 151 -0.619682 6 Cl px
125 0.602053 5 C pz 185 0.593538 7 Cl pz
149 0.535398 6 Cl py 141 -0.493579 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.441254D+00
MO Center= -2.4D-01, 2.1D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.083327 5 C s 157 -6.635095 6 Cl s
192 -6.633002 7 Cl s 123 -5.598010 5 C px
41 -5.208737 2 N s 37 4.214019 2 N s
64 -2.809148 3 O s 227 2.315626 8 Cl s
95 -2.197075 4 O s 91 -1.728261 4 O s
Vector 167 Occ=0.000000D+00 E= 2.464152D+00
MO Center= 3.9D-01, 3.2D-01, -6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.999780 8 Cl s 123 -4.024752 5 C px
41 -3.237696 2 N s 91 -2.520809 4 O s
95 -1.889026 4 O s 118 1.783337 5 C s
125 1.742819 5 C pz 10 1.239790 1 O s
40 -1.219239 2 N pz 68 1.098399 3 O s
Vector 168 Occ=0.000000D+00 E= 2.485441D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.613004 5 C d 0 163 -0.591194 6 Cl d 0
222 0.579144 8 Cl py 151 -0.572706 6 Cl px
168 0.569808 6 Cl d 0 197 -0.554046 7 Cl d -1
202 0.547842 7 Cl d -1 186 0.507571 7 Cl px
124 -0.483826 5 C py 219 -0.453120 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.493145D+00
MO Center= -2.8D-01, -1.8D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.219384 5 C s 10 -3.483141 1 O s
68 3.366369 3 O s 64 3.002445 3 O s
38 2.619746 2 N px 14 -2.396169 1 O s
41 -2.308077 2 N s 157 -2.063492 6 Cl s
192 -2.064447 7 Cl s 40 2.016583 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.513932D+00
MO Center= -4.2D-01, -3.6D-01, 6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.605762 2 N s 122 5.084921 5 C s
10 -4.394702 1 O s 64 -4.052173 3 O s
65 -2.406752 3 O px 13 2.270672 1 O pz
123 -1.974255 5 C px 157 -1.865717 6 Cl s
192 -1.866347 7 Cl s 41 -1.783854 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529398D+00
MO Center= 4.9D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.529086 8 Cl d -2 165 0.498424 6 Cl d 2
189 0.483335 7 Cl px 236 0.445442 8 Cl d -2
154 -0.422421 6 Cl px 196 0.418468 7 Cl d -2
170 -0.407305 6 Cl d 2 225 -0.405539 8 Cl py
186 -0.391551 7 Cl px 234 0.364866 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552163D+00
MO Center= 9.7D-01, 1.1D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.901705 2 N s 10 -2.908817 1 O s
227 -2.451635 8 Cl s 38 1.832876 2 N px
123 1.488585 5 C px 157 1.485758 6 Cl s
192 1.487314 7 Cl s 13 1.250010 1 O pz
92 0.961776 4 O px 12 -0.908455 1 O py
Vector 173 Occ=0.000000D+00 E= 2.557606D+00
MO Center= -1.8D-01, 5.9D-01, -8.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.714437 6 Cl s 192 -1.706835 7 Cl s
124 0.758738 5 C py 190 0.730758 7 Cl py
167 0.560963 6 Cl d -1 155 0.553724 6 Cl py
162 -0.552106 6 Cl d -1 205 0.553949 7 Cl d 2
125 0.508652 5 C pz 200 -0.503619 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.569414D+00
MO Center= 6.9D-01, 2.0D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.490968 2 N s 227 2.941358 8 Cl s
10 -2.853872 1 O s 123 -2.322686 5 C px
157 -1.463756 6 Cl s 192 -1.468498 7 Cl s
14 -1.433711 1 O s 13 1.394008 1 O pz
40 1.162943 2 N pz 95 -1.100215 4 O s
Vector 175 Occ=0.000000D+00 E= 2.622138D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.795920 5 C s 64 4.473131 3 O s
10 -3.625722 1 O s 68 2.966428 3 O s
65 2.894989 3 O px 38 2.820915 2 N px
40 2.787334 2 N pz 14 -2.538973 1 O s
39 -2.449117 2 N py 157 2.020459 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.642898D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.704872 5 C py 121 1.809662 5 C pz
141 1.578434 6 Cl s 176 -1.579834 7 Cl s
116 -0.774246 5 C py 187 0.721983 7 Cl py
151 0.642619 6 Cl px 112 0.583698 5 C py
119 0.551623 5 C px 192 -0.538532 7 Cl s
Vector 177 Occ=0.000000D+00 E= 2.658974D+00
MO Center= -2.0D-01, 1.7D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.706536 5 C s 157 -2.981963 6 Cl s
192 -2.983080 7 Cl s 41 -2.827070 2 N s
118 2.569743 5 C s 64 -2.332293 3 O s
123 -2.073270 5 C px 121 1.949006 5 C pz
38 -1.733793 2 N px 91 -1.679675 4 O s
Vector 178 Occ=0.000000D+00 E= 2.704554D+00
MO Center= -6.8D-01, -5.3D-01, 9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.348636 5 C s 227 -2.186766 8 Cl s
68 -1.746276 3 O s 37 -1.692025 2 N s
10 1.449133 1 O s 121 1.396587 5 C pz
42 -1.386457 2 N px 53 -1.389841 2 N d 1
11 -1.226539 1 O px 157 -1.220265 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.798086D+00
MO Center= 6.5D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.426879 5 C s 119 -3.824595 5 C px
211 2.400544 8 Cl s 157 -1.506041 6 Cl s
192 -1.505508 7 Cl s 121 1.401329 5 C pz
221 -1.337161 8 Cl px 227 -1.313351 8 Cl s
115 1.176766 5 C px 91 -1.072094 4 O s
Vector 180 Occ=0.000000D+00 E= 2.936309D+00
MO Center= 1.7D-01, 2.2D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.758679 5 C s 91 -3.519981 4 O s
37 2.439695 2 N s 141 -2.044753 6 Cl s
176 -2.044846 7 Cl s 94 1.771033 4 O pz
95 -1.747459 4 O s 64 -1.634955 3 O s
68 -1.498573 3 O s 187 1.410620 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.257486D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.807087 6 Cl s 176 -2.810876 7 Cl s
120 2.495301 5 C py 187 1.943453 7 Cl py
121 1.659432 5 C pz 153 1.498522 6 Cl pz
116 1.474131 5 C py 151 1.322121 6 Cl px
117 0.980083 5 C pz 184 -0.921087 7 Cl py
Vector 182 Occ=0.000000D+00 E= 3.258851D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.625409 5 C s 91 -4.564226 4 O s
121 3.164430 5 C pz 95 -2.987909 4 O s
227 -2.160895 8 Cl s 94 2.027424 4 O pz
211 1.947374 8 Cl s 120 -1.937331 5 C py
117 1.927646 5 C pz 118 1.844698 5 C s
Vector 183 Occ=0.000000D+00 E= 3.333685D+00
MO Center= 3.9D-01, 2.0D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.362908 5 C px 211 -3.091154 8 Cl s
141 2.136656 6 Cl s 176 2.137623 7 Cl s
221 2.077418 8 Cl px 122 -1.791471 5 C s
115 1.641932 5 C px 187 -1.500851 7 Cl py
153 1.206852 6 Cl pz 91 -1.170006 4 O s
Vector 184 Occ=0.000000D+00 E= 3.406151D+00
MO Center= 3.1D-01, 1.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.885549 5 C d 0 128 -0.780834 5 C d 0
131 -0.728505 5 C d -2 126 0.676451 5 C d -2
132 0.507800 5 C d -1 127 -0.452521 5 C d -1
93 -0.370813 4 O py 222 0.299645 8 Cl py
168 0.294480 6 Cl d 0 134 0.281002 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.448609D+00
MO Center= 2.8D-01, 1.9D-01, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.921463 1 O s 129 0.882353 5 C d 1
134 -0.761941 5 C d 1 131 -0.741632 5 C d -2
40 -0.700503 2 N pz 119 0.698726 5 C px
38 -0.690274 2 N px 126 0.667000 5 C d -2
91 -0.658237 4 O s 39 0.611484 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473894D+00
MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.597015 5 C d -2 130 0.577764 5 C d 2
129 -0.551131 5 C d 1 128 0.513904 5 C d 0
135 -0.462840 5 C d 2 133 -0.445661 5 C d 0
116 -0.428286 5 C py 131 -0.428085 5 C d -2
134 0.414981 5 C d 1 184 0.333152 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.520332D+00
MO Center= 3.7D-01, 1.4D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.659350 5 C s 41 -1.174393 2 N s
135 -0.987036 5 C d 2 130 0.967463 5 C d 2
119 -0.958222 5 C px 132 0.673048 5 C d -1
92 0.656144 4 O px 38 0.641542 2 N px
211 0.622122 8 Cl s 94 -0.587491 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619075D+00
MO Center= 3.7D-01, -6.4D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.819648 4 O s 94 -1.660824 4 O pz
117 -1.534662 5 C pz 41 -1.367740 2 N s
93 1.158196 4 O py 116 1.027893 5 C py
95 0.983951 4 O s 37 -0.978315 2 N s
118 -0.871509 5 C s 127 0.873718 5 C d -1
Vector 189 Occ=0.000000D+00 E= 3.680293D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.365318 2 N py 31 -1.025318 2 N py
36 0.916348 2 N pz 124 -0.890148 5 C py
157 -0.736118 6 Cl s 192 0.729057 7 Cl s
32 -0.688103 2 N pz 39 -0.670730 2 N py
125 -0.597082 5 C pz 40 -0.449992 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.146508D+00
MO Center= -5.3D-01, -7.9D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.274404 5 C s 91 -1.995191 4 O s
34 1.755633 2 N px 64 1.575740 3 O s
92 1.459259 4 O px 96 -1.171584 4 O px
227 -1.090353 8 Cl s 30 -1.034188 2 N px
36 -1.009726 2 N pz 123 0.935074 5 C px
Vector 191 Occ=0.000000D+00 E= 4.349876D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.107072 5 C s 157 -1.898410 6 Cl s
192 -1.896869 7 Cl s 123 -1.617062 5 C px
36 -1.540627 2 N pz 10 1.466983 1 O s
64 -1.452463 3 O s 14 1.338142 1 O s
68 -1.342943 3 O s 35 1.282072 2 N py
Vector 192 Occ=0.000000D+00 E= 4.608447D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.308880 2 N s 10 -1.382408 1 O s
95 1.325414 4 O s 227 -1.266442 8 Cl s
64 -1.146616 3 O s 123 1.064144 5 C px
51 -0.952235 2 N d -1 41 -0.846708 2 N s
42 -0.787910 2 N px 46 0.737213 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.617988D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.831783 2 N d 0 52 -0.688248 2 N d 0
49 0.541946 2 N d 2 54 -0.487599 2 N d 2
8 0.414021 1 O py 46 0.374286 2 N d -1
120 -0.375754 5 C py 141 -0.315156 6 Cl s
176 0.313850 7 Cl s 4 -0.297672 1 O py
Vector 194 Occ=0.000000D+00 E= 4.655408D+00
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.882610 2 N d -2 50 -0.672077 2 N d -2
48 -0.550202 2 N d 1 53 0.442393 2 N d 1
157 -0.389339 6 Cl s 192 0.389526 7 Cl s
120 -0.351449 5 C py 62 -0.340213 3 O py
47 -0.268036 2 N d 0 93 0.260496 4 O py
Vector 195 Occ=0.000000D+00 E= 4.825899D+00
MO Center= -8.9D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.651879 5 C s 14 1.303293 1 O s
227 -1.265061 8 Cl s 10 -1.256613 1 O s
68 -1.184818 3 O s 64 1.040660 3 O s
157 -1.030939 6 Cl s 192 -1.030763 7 Cl s
95 -0.987575 4 O s 52 0.818275 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.905630D+00
MO Center= -7.3D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.708493 2 N s 41 -1.358557 2 N s
91 -1.327630 4 O s 92 1.279633 4 O px
122 1.250125 5 C s 68 0.965478 3 O s
53 0.941957 2 N d 1 38 0.884746 2 N px
95 -0.829817 4 O s 48 -0.749330 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950214D+00
MO Center= -8.6D-01, -8.0D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.961513 5 C py 62 0.854314 3 O py
157 0.828754 6 Cl s 192 -0.826785 7 Cl s
58 -0.689633 3 O py 8 0.680256 1 O py
89 -0.676421 4 O py 125 0.645389 5 C pz
66 -0.632583 3 O py 63 0.572975 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.969625D+00
MO Center= -8.6D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.005355 1 O py 4 -0.820409 1 O py
157 -0.750453 6 Cl s 192 0.753238 7 Cl s
9 0.674026 1 O pz 12 -0.664743 1 O py
62 -0.627662 3 O py 124 -0.579600 5 C py
5 -0.550159 1 O pz 58 0.517293 3 O py
Vector 199 Occ=0.000000D+00 E= 5.018920D+00
MO Center= -1.3D-01, -6.0D-01, 9.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.299252 5 C py 89 -1.153746 4 O py
157 1.117134 6 Cl s 192 -1.115621 7 Cl s
93 0.962700 4 O py 85 0.890194 4 O py
125 0.872084 5 C pz 90 -0.774640 4 O pz
97 -0.734687 4 O py 62 -0.655183 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130309D+00
MO Center= -5.1D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.597130 3 O s 7 1.329410 1 O px
122 1.254667 5 C s 38 1.102131 2 N px
10 -1.023335 1 O s 3 -0.924340 1 O px
54 -0.823156 2 N d 2 52 0.758932 2 N d 0
40 0.716205 2 N pz 39 -0.706737 2 N py
Vector 201 Occ=0.000000D+00 E= 5.145110D+00
MO Center= -1.3D+00, -5.8D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.243981 5 C s 42 -1.938219 2 N px
157 -1.905339 6 Cl s 192 -1.905934 7 Cl s
227 -1.592355 8 Cl s 41 -1.444226 2 N s
68 -1.338652 3 O s 63 -1.122824 3 O pz
10 1.084297 1 O s 14 1.000753 1 O s
Vector 202 Occ=0.000000D+00 E= 5.278548D+00
MO Center= -1.5D-03, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.214309 5 C s 41 -1.665864 2 N s
91 1.649160 4 O s 157 -1.583171 6 Cl s
192 -1.583016 7 Cl s 64 -1.448089 3 O s
88 -1.284533 4 O px 37 1.119487 2 N s
38 -1.110806 2 N px 53 -1.063094 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.581986D+00
MO Center= 1.3D-01, -5.9D-01, 8.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.378844 4 O pz 95 1.030459 4 O s
10 -0.957042 1 O s 86 -0.933569 4 O pz
41 -0.870264 2 N s 53 -0.834588 2 N d 1
89 -0.791696 4 O py 40 0.702226 2 N pz
88 -0.654716 4 O px 117 0.558724 5 C pz
Vector 204 Occ=0.000000D+00 E= 5.899979D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.047389 2 N s 122 2.699205 5 C s
10 -2.243083 1 O s 64 -2.059646 3 O s
61 -1.253192 3 O px 41 -1.189274 2 N s
9 1.047651 1 O pz 95 -1.035106 4 O s
34 -0.809522 2 N px 57 0.767751 3 O px
Vector 205 Occ=0.000000D+00 E= 6.262241D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.556184 1 O s 64 -3.335746 3 O s
36 -1.741646 2 N pz 34 -1.659432 2 N px
38 -1.542898 2 N px 35 1.508965 2 N py
40 -1.417757 2 N pz 39 1.267681 2 N py
122 -1.271189 5 C s 9 -1.225658 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.642832D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.703036 1 O d -2 74 0.546454 3 O d 0
21 -0.463232 1 O d 1 23 -0.341395 1 O d -2
76 0.278601 3 O d 2 73 0.270933 3 O d -1
79 -0.260092 3 O d 0 22 0.230805 1 O d 2
26 0.223778 1 O d 1 19 -0.152286 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.656528D+00
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.533603 3 O d 0 72 -0.489005 3 O d -2
18 -0.453648 1 O d -2 192 -0.423810 7 Cl s
157 0.420865 6 Cl s 99 -0.352257 4 O d -2
73 0.313052 3 O d -1 20 0.305661 1 O d 0
124 0.304661 5 C py 79 -0.267934 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.720120D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.688217 5 C s 64 -1.382525 3 O s
10 1.276257 1 O s 41 -1.152934 2 N s
38 -0.922416 2 N px 22 0.853676 1 O d 2
40 -0.830645 2 N pz 123 -0.812207 5 C px
157 -0.790967 6 Cl s 192 -0.790317 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.745976D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.187463 5 C s 157 -1.950183 6 Cl s
192 -1.949974 7 Cl s 123 -1.839092 5 C px
41 -1.770593 2 N s 10 -0.884352 1 O s
73 -0.822073 3 O d -1 37 0.800124 2 N s
227 0.777510 8 Cl s 91 -0.756968 4 O s
Vector 210 Occ=0.000000D+00 E= 6.819336D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.535776 4 O d -2 120 -0.470593 5 C py
102 -0.423181 4 O d 1 20 0.413244 1 O d 0
141 -0.371170 6 Cl s 176 0.370697 7 Cl s
103 0.344904 4 O d 2 76 0.333314 3 O d 2
104 -0.330333 4 O d -2 72 0.314746 3 O d -2
Vector 211 Occ=0.000000D+00 E= 6.857076D+00
MO Center= -3.4D-01, -6.9D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.625750 4 O d -2 72 -0.486266 3 O d -2
101 -0.437222 4 O d 0 104 -0.393663 4 O d -2
77 0.332560 3 O d -2 102 -0.324978 4 O d 1
75 0.306205 3 O d 1 20 -0.303105 1 O d 0
100 -0.288542 4 O d -1 106 0.286344 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.871436D+00
MO Center= -4.9D-01, -7.1D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.919211 5 C s 95 -1.554130 4 O s
157 -1.232864 6 Cl s 192 -1.234565 7 Cl s
123 -1.009186 5 C px 37 0.860311 2 N s
118 0.762619 5 C s 91 -0.679018 4 O s
41 -0.660723 2 N s 10 -0.618412 1 O s
Vector 213 Occ=0.000000D+00 E= 6.888754D+00
MO Center= -8.9D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668392 1 O d 0 22 0.497603 1 O d 2
25 -0.476272 1 O d 0 39 -0.405769 2 N py
157 -0.367846 6 Cl s 192 0.362904 7 Cl s
27 -0.353147 1 O d 2 76 -0.334260 3 O d 2
124 -0.330107 5 C py 74 -0.322196 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969805D+00
MO Center= -5.8D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.775737 4 O d 0 120 -0.567493 5 C py
106 -0.551979 4 O d 0 103 0.500866 4 O d 2
121 -0.381312 5 C pz 72 -0.367826 3 O d -2
108 -0.353229 4 O d 2 100 0.348654 4 O d -1
141 -0.332089 6 Cl s 176 0.331996 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.997039D+00
MO Center= -3.1D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.793142 5 C s 95 -1.374618 4 O s
157 -1.158957 6 Cl s 192 -1.158970 7 Cl s
64 -0.896733 3 O s 123 -0.801849 5 C px
118 0.696514 5 C s 38 -0.653938 2 N px
91 -0.650894 4 O s 10 0.615452 1 O s
Vector 216 Occ=0.000000D+00 E= 7.072592D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.680911 5 C s 37 2.296337 2 N s
95 -2.306893 4 O s 157 -1.741704 6 Cl s
192 -1.740650 7 Cl s 118 1.708674 5 C s
91 -1.540105 4 O s 123 -1.014347 5 C px
121 0.816553 5 C pz 38 0.734265 2 N px
Vector 217 Occ=0.000000D+00 E= 7.192150D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.266784 2 N s 14 -2.879954 1 O s
10 -2.142308 1 O s 122 -1.415970 5 C s
40 1.357792 2 N pz 13 1.307642 1 O pz
64 -1.147336 3 O s 12 -1.004883 1 O py
44 1.005992 2 N pz 41 0.946253 2 N s
Vector 218 Occ=0.000000D+00 E= 7.200350D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.467212 3 O s 122 -2.722006 5 C s
37 -2.489936 2 N s 64 2.214791 3 O s
14 -1.973462 1 O s 38 1.884939 2 N px
65 1.560371 3 O px 157 1.158635 6 Cl s
192 1.159055 7 Cl s 42 1.137053 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278609D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.474552 5 C s 37 1.423338 2 N s
91 -1.382091 4 O s 122 1.117249 5 C s
14 -1.030776 1 O s 95 -1.005642 4 O s
123 -0.894029 5 C px 119 0.743561 5 C px
10 -0.717886 1 O s 68 0.711754 3 O s
Vector 220 Occ=0.000000D+00 E= 7.410546D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.618486 5 C s 94 1.526598 4 O pz
37 -1.395335 2 N s 41 1.313951 2 N s
95 -1.089162 4 O s 93 -0.885440 4 O py
121 0.773298 5 C pz 107 0.736751 4 O d 1
108 0.719211 4 O d 2 102 -0.696952 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.744907D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.263991 6 Cl s 174 -2.264704 7 Cl s
138 -1.893471 6 Cl s 173 1.894069 7 Cl s
140 -1.481263 6 Cl s 175 1.481699 7 Cl s
157 -1.404039 6 Cl s 192 1.405736 7 Cl s
141 1.307538 6 Cl s 176 -1.307794 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.760831D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.210197 8 Cl s 227 -2.988272 8 Cl s
123 2.821392 5 C px 208 -2.679666 8 Cl s
122 -2.524684 5 C s 157 2.208858 6 Cl s
192 2.207610 7 Cl s 210 -2.131594 8 Cl s
211 1.945859 8 Cl s 41 1.509035 2 N s
Vector 223 Occ=0.000000D+00 E= 9.778780D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.139357 5 C s 41 -2.790680 2 N s
123 -2.613776 5 C px 139 -2.279108 6 Cl s
157 -2.271917 6 Cl s 174 -2.278387 7 Cl s
192 -2.271745 7 Cl s 138 1.897877 6 Cl s
173 1.897275 7 Cl s 141 -1.600000 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350892D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.213567 5 C s 109 2.029128 5 C s
122 1.430368 5 C s 114 0.736675 5 C s
118 -0.598190 5 C s 157 -0.560949 6 Cl s
192 -0.560990 7 Cl s 91 -0.556640 4 O s
94 0.360413 4 O pz 41 -0.348782 2 N s
Vector 225 Occ=0.000000D+00 E= 2.583465D+01
MO Center= -3.7D-01, 6.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.249773 6 Cl py 143 2.228831 6 Cl py
182 1.900295 7 Cl pz 179 1.882609 7 Cl pz
149 -1.587196 6 Cl py 180 1.372602 7 Cl px
177 1.359825 7 Cl px 185 -1.340654 7 Cl pz
183 -0.968227 7 Cl px 152 0.841638 6 Cl py
Vector 226 Occ=0.000000D+00 E= 2.584667D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.341403 8 Cl py 213 2.319949 8 Cl py
219 -1.653732 8 Cl py 217 1.572928 8 Cl pz
214 1.558515 8 Cl pz 180 -1.253120 7 Cl px
177 -1.241524 7 Cl px 145 1.209717 6 Cl px
142 1.198522 6 Cl px 220 -1.110958 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589273D+01
MO Center= 1.1D+00, 4.0D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.827661 8 Cl pz 214 -1.811681 8 Cl pz
122 1.756479 5 C s 180 -1.503602 7 Cl px
216 1.498878 8 Cl py 177 -1.490355 7 Cl px
213 1.485801 8 Cl py 145 -1.430343 6 Cl px
142 -1.417755 6 Cl px 215 -1.320719 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600557D+01
MO Center= -2.3D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.687528 5 C s 182 -2.198309 7 Cl pz
179 -2.181398 7 Cl pz 146 1.634631 6 Cl py
143 1.622153 6 Cl py 185 1.571965 7 Cl pz
147 -1.550684 6 Cl pz 144 -1.538520 6 Cl pz
149 -1.170224 6 Cl py 157 -1.159790 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607139D+01
MO Center= 1.5D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.676802 6 Cl pz 144 1.665006 6 Cl pz
182 -1.435820 7 Cl pz 179 -1.425733 7 Cl pz
216 1.400435 8 Cl py 213 1.390707 8 Cl py
180 1.233421 7 Cl px 177 1.224754 7 Cl px
150 -1.206338 6 Cl pz 145 -1.165070 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607555D+01
MO Center= 4.4D-01, 5.1D-01, -8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.757797 7 Cl px 177 1.745530 7 Cl px
217 -1.711915 8 Cl pz 214 -1.700188 8 Cl pz
145 1.447186 6 Cl px 142 1.437130 6 Cl px
146 -1.317321 6 Cl py 143 -1.308110 6 Cl py
183 -1.265636 7 Cl px 220 1.235091 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.709406D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.249910 7 Cl py 181 2.243922 7 Cl py
184 -1.762731 7 Cl py 144 1.726766 6 Cl pz
147 1.722199 6 Cl pz 142 1.633021 6 Cl px
145 1.628843 6 Cl px 150 -1.352382 6 Cl pz
187 1.342855 7 Cl py 148 -1.276371 6 Cl px
Vector 232 Occ=0.000000D+00 E= 2.730923D+01
MO Center= 1.5D+00, 3.3D-01, -9.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -3.014554 8 Cl px 215 -3.001703 8 Cl px
122 2.756459 5 C s 227 -2.517262 8 Cl s
218 2.379784 8 Cl px 118 -1.818735 5 C s
221 -1.804362 8 Cl px 211 1.499490 8 Cl s
123 1.273659 5 C px 142 0.984902 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746833D+01
MO Center= -6.0D-02, 5.7D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.421168 5 C s 157 -2.307756 6 Cl s
192 -2.307767 7 Cl s 178 -2.292188 7 Cl py
181 -2.279824 7 Cl py 123 -2.007641 5 C px
144 1.869134 6 Cl pz 147 1.859183 6 Cl pz
184 1.822210 7 Cl py 119 1.743114 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545487D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302968 2 N s 28 2.151203 2 N s
64 -0.580916 3 O s 33 0.566539 2 N s
10 -0.510081 1 O s 37 0.400621 2 N s
41 -0.389975 2 N s 38 -0.272446 2 N px
65 -0.257601 3 O px 13 0.215337 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986190D+01
MO Center= -9.3D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.853417 1 O s 1 1.774976 1 O s
56 -1.365161 3 O s 55 1.307273 3 O s
122 0.960611 5 C s 41 -0.724936 2 N s
83 -0.458325 4 O s 10 -0.452558 1 O s
14 0.438134 1 O s 82 0.438979 4 O s
Vector 236 Occ=0.000000D+00 E= 4.988995D+01
MO Center= -2.1D-01, -5.9D-01, 9.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.956759 4 O s 82 1.872578 4 O s
56 1.229157 3 O s 55 -1.176229 3 O s
91 -0.805465 4 O s 118 0.479933 5 C s
2 -0.421491 1 O s 1 0.403408 1 O s
68 -0.400190 3 O s 37 0.346136 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993922D+01
MO Center= -7.8D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464831 3 O s 55 -1.400137 3 O s
2 -1.379638 1 O s 1 1.318785 1 O s
83 1.217467 4 O s 82 -1.163720 4 O s
91 0.516769 4 O s 64 0.512057 3 O s
14 0.462640 1 O s 68 -0.454247 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157417D+02
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356562 6 Cl s 172 -1.357040 7 Cl s
136 -1.090519 6 Cl s 171 1.090903 7 Cl s
138 -1.030647 6 Cl s 173 1.031010 7 Cl s
139 0.706201 6 Cl s 174 -0.706449 7 Cl s
140 -0.336132 6 Cl s 175 0.336244 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157581D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.851392 8 Cl s 206 -1.488168 8 Cl s
208 -1.407637 8 Cl s 209 0.966115 8 Cl s
227 -0.611089 8 Cl s 123 0.479764 5 C px
210 -0.466005 8 Cl s 211 0.425001 8 Cl s
137 -0.357780 6 Cl s 157 0.358342 6 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157924D+02
MO Center= -2.8D-01, 6.2D-01, -8.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.309436 6 Cl s 172 -1.309301 7 Cl s
122 1.254639 5 C s 136 1.052399 6 Cl s
171 1.052291 7 Cl s 138 0.996731 6 Cl s
173 0.996629 7 Cl s 123 -0.737574 5 C px
41 -0.689643 2 N s 139 -0.686218 6 Cl s
center of mass
--------------
x = 0.01330769 y = 0.01650672 z = -0.02868708
moments of inertia (a.u.)
------------------
1741.864445071504 -176.519897358881 356.025174931224
-176.519897358881 1900.117802819071 272.463532391317
356.025174931224 272.463532391317 1532.235562841900
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.036980 -0.095818 -0.095818 0.154656
1 0 1 0 0.064894 -0.000292 -0.000292 0.065478
1 0 0 1 -0.085789 0.031205 0.031205 -0.148199
2 2 0 0 -48.341940 -231.454275 -231.454275 414.566609
2 1 1 0 0.572504 -43.438792 -43.438792 87.450087
2 1 0 1 -0.408837 88.111531 88.111531 -176.631898
2 0 2 0 -47.943505 -192.463735 -192.463735 336.983964
2 0 1 1 1.394900 69.414014 69.414014 -137.433127
2 0 0 2 -48.844915 -285.082059 -285.082059 521.319203
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002525 -2.971932 4.733502 0.000005 0.000037 0.000049
2 N -1.556924 -1.687990 2.988477 0.000024 -0.000106 -0.000117
3 O -3.477741 -0.800581 2.254080 0.000051 0.000038 0.000037
4 O 0.853246 -1.140176 1.437376 -0.000086 0.000033 0.000031
5 C 0.660680 0.335709 -0.701863 0.000417 -0.000086 0.000006
6 Cl -1.327798 -1.052000 -3.086240 -0.000133 -0.000039 -0.000103
7 Cl -0.396325 3.497656 -0.031145 -0.000101 0.000137 0.000024
8 Cl 3.847959 0.446618 -1.838852 -0.000177 -0.000015 0.000073
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 22.69 |
----------------------------------------
| WALL | 0.02 | 22.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -1699.14184904 -2.9D-06 0.00019 0.00007 0.00108 0.00286 878.6
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18339 0.00002
2 Stretch 2 3 1.18521 -0.00004
3 Stretch 2 4 1.54416 -0.00007
4 Stretch 4 5 1.37908 -0.00001
5 Stretch 5 6 1.79959 0.00016
6 Stretch 5 7 1.79959 0.00016
7 Stretch 5 8 1.79170 -0.00019
8 Bend 1 2 3 134.10357 -0.00000
9 Bend 1 2 4 108.53041 0.00002
10 Bend 2 4 5 118.79144 0.00001
11 Bend 3 2 4 117.36600 -0.00002
12 Bend 4 5 6 112.80819 0.00000
13 Bend 4 5 7 112.80695 -0.00001
14 Bend 4 5 8 102.98207 -0.00001
15 Bend 6 5 7 109.63034 -0.00004
16 Bend 6 5 8 109.16872 0.00002
17 Bend 7 5 8 109.16951 0.00003
18 Torsion 1 2 4 5 -179.96998 0.00007
19 Torsion 2 4 5 6 -62.45670 0.00002
20 Torsion 2 4 5 7 62.44654 -0.00003
21 Torsion 2 4 5 8 179.99509 -0.00000
22 Torsion 3 2 4 5 -0.01920 -0.00006
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 880.0
Time prior to 1st pass: 880.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418475210 -2.35D+03 2.99D-05 1.11D-05 887.5
d= 0,ls=0.0,diis 2 -1699.1418494266 -1.91D-06 5.45D-06 3.05D-07 895.7
d= 0,ls=0.0,diis 3 -1699.1418493788 4.78D-08 2.38D-06 9.20D-07 904.0
Total DFT energy = -1699.141849378774
One electron energy = -3645.007395860262
Coulomb energy = 1413.668819156220
Exchange-Corr. energy = -122.693188586961
Nuclear repulsion energy = 654.889915912229
Numeric. integr. density = 88.000001603559
Total iterative time = 23.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015934D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -2.7D-01, 1.5D+00, -2.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.610971 7 Cl s 171 0.384485 7 Cl s
137 0.233510 6 Cl s 136 0.146949 6 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -6.4D-01, -2.5D-01, -1.4D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.610972 6 Cl s 136 0.384485 6 Cl s
172 -0.233512 7 Cl s 171 -0.146949 7 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924749D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551282 3 O s 56 0.469701 3 O s
Vector 5 Occ=2.000000D+00 E=-1.924667D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551301 4 O s 83 0.469694 4 O s
Vector 6 Occ=2.000000D+00 E=-1.924410D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551286 1 O s 2 0.469712 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465568D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557537 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043228D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563357 5 C s 110 0.463508 5 C s
Vector 9 Occ=2.000000D+00 E=-9.507631D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610144 8 Cl s 208 0.497732 8 Cl s
207 -0.326969 8 Cl s 206 -0.121798 8 Cl s
210 0.060531 8 Cl s 227 0.045353 8 Cl s
123 -0.042125 5 C px 122 0.036402 5 C s
157 -0.032863 6 Cl s 192 -0.032870 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503285D+00
MO Center= -2.3D-01, 1.8D+00, -8.2D-02, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.597766 7 Cl s 173 0.487641 7 Cl s
172 -0.320342 7 Cl s 139 0.122103 6 Cl s
171 -0.119330 7 Cl s 138 0.099712 6 Cl s
137 -0.065486 6 Cl s 175 0.059607 7 Cl s
122 0.057218 5 C s 157 -0.036812 6 Cl s
Vector 11 Occ=2.000000D+00 E=-9.503284D+00
MO Center= -6.8D-01, -4.6D-01, -1.6D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.597805 6 Cl s 138 0.487627 6 Cl s
137 -0.320341 6 Cl s 174 -0.122289 7 Cl s
136 -0.119330 6 Cl s 173 -0.099647 7 Cl s
172 0.065479 7 Cl s 140 0.059370 6 Cl s
122 0.037770 5 C s 192 -0.034470 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.273253D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.159782 8 Cl px 214 -0.417494 8 Cl pz
215 0.313636 8 Cl px 217 -0.112903 8 Cl pz
218 0.050023 8 Cl px 213 0.042662 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.268655D+00
MO Center= -2.4D-01, 1.7D+00, -1.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.109918 7 Cl py 177 -0.353500 7 Cl px
181 0.300147 7 Cl py 179 0.251291 7 Cl pz
144 0.222516 6 Cl pz 142 0.182772 6 Cl px
143 0.135167 6 Cl py 180 -0.095595 7 Cl px
182 0.067954 7 Cl pz 147 0.060173 6 Cl pz
Vector 14 Occ=2.000000D+00 E=-7.268654D+00
MO Center= -6.7D-01, -4.0D-01, -1.5D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.833581 6 Cl pz 142 0.684625 6 Cl px
143 0.506415 6 Cl py 178 -0.296289 7 Cl py
147 0.225420 6 Cl pz 145 0.185137 6 Cl px
146 0.136947 6 Cl py 177 0.094345 7 Cl px
181 -0.080124 7 Cl py 179 -0.067092 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-7.261887D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.942396 8 Cl pz 213 -0.707924 8 Cl py
212 0.365275 8 Cl px 217 0.254750 8 Cl pz
216 -0.191367 8 Cl py 215 0.098740 8 Cl px
220 0.039787 8 Cl pz 219 -0.029891 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.261659D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009814 8 Cl py 214 0.678322 8 Cl pz
216 0.272971 8 Cl py 212 0.207034 8 Cl px
217 0.183362 8 Cl pz 215 0.055965 8 Cl px
219 0.042628 8 Cl py 220 0.028634 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.257630D+00
MO Center= -2.2D-01, 1.8D+00, -4.7D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.148621 7 Cl pz 178 -0.338171 7 Cl py
182 0.310496 7 Cl pz 177 -0.245274 7 Cl px
143 0.118124 6 Cl py 144 -0.111706 6 Cl pz
181 -0.091416 7 Cl py 180 -0.066303 7 Cl px
142 0.048640 6 Cl px 185 0.048532 7 Cl pz
Vector 18 Occ=2.000000D+00 E=-7.257629D+00
MO Center= -6.9D-01, -5.1D-01, -1.6D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.851405 6 Cl py 144 -0.804259 6 Cl pz
142 0.349466 6 Cl px 146 0.230152 6 Cl py
147 -0.217409 6 Cl pz 179 -0.159517 7 Cl pz
145 0.094468 6 Cl px 178 0.046919 7 Cl py
182 -0.043121 7 Cl pz 149 0.035977 6 Cl py
Vector 19 Occ=2.000000D+00 E=-7.257451D+00
MO Center= -2.2D-01, 1.8D+00, -4.2D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.143201 7 Cl px 179 0.329354 7 Cl pz
180 0.309030 7 Cl px 178 0.289532 7 Cl py
142 -0.117425 6 Cl px 143 0.088652 6 Cl py
182 0.089030 7 Cl pz 181 0.078266 7 Cl py
183 0.048281 7 Cl px 144 0.042597 6 Cl pz
Vector 20 Occ=2.000000D+00 E=-7.257450D+00
MO Center= -6.9D-01, -5.2D-01, -1.6D+00, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.939036 6 Cl px 143 -0.707791 6 Cl py
144 -0.341253 6 Cl pz 145 0.253840 6 Cl px
146 -0.191329 6 Cl py 177 0.143047 7 Cl px
147 -0.092248 6 Cl pz 179 0.041059 7 Cl pz
148 0.039658 6 Cl px 180 0.038668 7 Cl px
Vector 21 Occ=2.000000D+00 E=-1.340465D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420640 2 N s 60 0.266837 3 O s
6 0.263538 1 O s 10 0.177381 1 O s
64 0.175700 3 O s 29 -0.146685 2 N s
37 0.116555 2 N s 41 0.114581 2 N s
87 0.096598 4 O s 91 0.096400 4 O s
Vector 22 Occ=2.000000D+00 E=-1.175865D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357359 1 O s 60 -0.355389 3 O s
64 -0.264331 3 O s 10 0.261953 1 O s
34 0.136441 2 N px 36 0.136353 2 N pz
2 -0.123378 1 O s 56 0.122895 3 O s
35 -0.119470 2 N py 30 0.098772 2 N px
Vector 23 Occ=2.000000D+00 E=-1.132382D+00
MO Center= 2.5D-01, -4.4D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.474375 4 O s 91 0.409324 4 O s
114 0.224832 5 C s 83 -0.165370 4 O s
82 -0.103334 4 O s 122 -0.099278 5 C s
60 -0.097054 3 O s 95 -0.093292 4 O s
6 -0.083711 1 O s 110 -0.080184 5 C s
Vector 24 Occ=2.000000D+00 E=-9.392492D-01
MO Center= 3.6D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.539617 5 C s 123 -0.290013 5 C px
157 -0.279072 6 Cl s 192 -0.279111 7 Cl s
210 -0.278782 8 Cl s 211 -0.266086 8 Cl s
140 -0.257811 6 Cl s 175 -0.257826 7 Cl s
141 -0.250414 6 Cl s 176 -0.250421 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.644298D-01
MO Center= 9.4D-01, 3.4D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.477022 8 Cl s 211 0.428542 8 Cl s
209 -0.311193 8 Cl s 140 -0.263784 6 Cl s
175 -0.263909 7 Cl s 141 -0.239895 6 Cl s
176 -0.240009 7 Cl s 139 0.172774 6 Cl s
174 0.172855 7 Cl s 208 -0.167967 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.613512D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.431184 6 Cl s 175 -0.431103 7 Cl s
141 0.390888 6 Cl s 176 -0.390820 7 Cl s
139 -0.281904 6 Cl s 174 0.281852 7 Cl s
138 -0.152283 6 Cl s 173 0.152255 7 Cl s
157 -0.105980 6 Cl s 192 0.105996 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.559826D-01
MO Center= -9.3D-02, -5.7D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.261085 2 N s 33 0.252176 2 N s
210 0.203759 8 Cl s 10 -0.198214 1 O s
6 -0.196699 1 O s 64 -0.193111 3 O s
211 0.193091 8 Cl s 122 -0.183036 5 C s
60 -0.166399 3 O s 90 0.165915 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.543697D-01
MO Center= -9.3D-01, -6.8D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312618 3 O s 60 0.281706 3 O s
33 -0.263606 2 N s 10 0.256960 1 O s
6 0.221495 1 O s 37 -0.190843 2 N s
114 -0.176950 5 C s 61 -0.131474 3 O px
34 0.123302 2 N px 118 -0.115910 5 C s
Vector 29 Occ=2.000000D+00 E=-6.258850D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277279 2 N py 36 0.186155 2 N pz
31 0.183422 2 N py 39 0.160836 2 N py
62 0.153841 3 O py 8 0.151455 1 O py
32 0.123141 2 N pz 66 0.111541 3 O py
40 0.107972 2 N pz 12 0.107066 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085727D-01
MO Center= -2.2D-01, -1.5D-01, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.492676 5 C s 114 -0.260460 5 C s
118 -0.237115 5 C s 141 0.204551 6 Cl s
176 0.204560 7 Cl s 140 0.190569 6 Cl s
175 0.190574 7 Cl s 87 0.169477 4 O s
91 0.165597 4 O s 10 -0.161938 1 O s
Vector 31 Occ=2.000000D+00 E=-5.953267D-01
MO Center= -1.0D+00, -8.2D-01, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.285488 1 O s 64 -0.277384 3 O s
6 0.212470 1 O s 60 -0.207331 3 O s
61 0.199316 3 O px 9 0.180917 1 O pz
34 -0.154788 2 N px 57 0.140518 3 O px
36 -0.133263 2 N pz 5 0.128174 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.301982D-01
MO Center= 8.3D-01, -1.1D-01, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.249854 8 Cl px 211 0.223226 8 Cl s
122 -0.181413 5 C s 115 -0.173521 5 C px
210 0.169181 8 Cl s 212 -0.166678 8 Cl px
117 0.154629 5 C pz 88 -0.144665 4 O px
91 -0.142840 4 O s 90 -0.131805 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.245855D-01
MO Center= -4.4D-02, 2.4D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207348 5 C py 187 -0.201965 7 Cl py
141 0.173144 6 Cl s 176 -0.173144 7 Cl s
151 -0.164499 6 Cl px 153 -0.159960 6 Cl pz
89 0.143789 4 O py 117 0.139215 5 C pz
140 0.137719 6 Cl s 175 -0.137722 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.862721D-01
MO Center= 6.1D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299632 5 C s 91 -0.210035 4 O s
123 -0.187478 5 C px 115 0.182310 5 C px
87 -0.177959 4 O s 221 -0.157944 8 Cl px
157 -0.151732 6 Cl s 192 -0.151754 7 Cl s
152 -0.143809 6 Cl py 187 0.142555 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.079851D-01
MO Center= 3.6D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.245236 4 O px 92 0.217981 4 O px
84 0.168428 4 O px 7 0.161039 1 O px
11 0.143081 1 O px 223 0.139955 8 Cl pz
61 0.138610 3 O px 221 0.129978 8 Cl px
186 -0.127703 7 Cl px 222 -0.120451 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.016624D-01
MO Center= -8.8D-01, -8.0D-01, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.253314 1 O py 62 -0.223247 3 O py
12 0.216657 1 O py 66 -0.194736 3 O py
4 0.173304 1 O py 9 0.170360 1 O pz
58 -0.153239 3 O py 63 -0.150067 3 O pz
13 0.145706 1 O pz 67 -0.130915 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.958374D-01
MO Center= 3.0D-02, -1.9D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.259605 4 O py 93 0.239022 4 O py
85 0.178971 4 O py 90 0.174322 4 O pz
94 0.160522 4 O pz 151 0.158841 6 Cl px
62 -0.149384 3 O py 222 -0.143510 8 Cl py
66 -0.127719 3 O py 186 -0.122864 7 Cl px
Vector 38 Occ=2.000000D+00 E=-3.857440D-01
MO Center= -8.2D-01, -8.0D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.321066 1 O px 11 0.276415 1 O px
3 0.221103 1 O px 63 0.216485 3 O pz
67 0.188033 3 O pz 59 0.150104 3 O pz
62 -0.130305 3 O py 186 0.126701 7 Cl px
151 0.109326 6 Cl px 66 -0.106783 3 O py
Vector 39 Occ=2.000000D+00 E=-3.722664D-01
MO Center= -1.9D-01, 3.7D-01, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.305048 7 Cl pz 152 -0.261260 6 Cl py
153 0.212296 6 Cl pz 179 -0.189894 7 Cl pz
191 0.186931 7 Cl pz 143 0.162695 6 Cl py
155 -0.162217 6 Cl py 122 0.156444 5 C s
185 0.143146 7 Cl pz 144 -0.132594 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.676311D-01
MO Center= 6.5D-01, 2.4D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288333 8 Cl py 153 0.246678 6 Cl pz
187 0.245934 7 Cl py 223 0.193581 8 Cl pz
225 0.182003 8 Cl py 213 -0.179329 8 Cl py
144 -0.156970 6 Cl pz 178 -0.157417 7 Cl py
156 0.140654 6 Cl pz 190 0.137968 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.577413D-01
MO Center= 2.0D-01, 1.0D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288274 8 Cl pz 186 -0.219854 7 Cl px
151 -0.201007 6 Cl px 214 -0.178790 8 Cl pz
222 -0.178328 8 Cl py 226 0.174696 8 Cl pz
63 0.160701 3 O pz 88 -0.149075 4 O px
67 0.144350 3 O pz 92 -0.140497 4 O px
Vector 42 Occ=2.000000D+00 E=-3.396895D-01
MO Center= 6.9D-01, 3.6D-01, -7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.263822 8 Cl pz 151 0.235019 6 Cl px
186 0.231836 7 Cl px 222 -0.222762 8 Cl py
221 0.221397 8 Cl px 226 0.177204 8 Cl pz
188 -0.171815 7 Cl pz 214 -0.162220 8 Cl pz
153 -0.160538 6 Cl pz 154 0.152607 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.374542D-01
MO Center= -1.6D-01, 4.7D-01, -6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.380889 7 Cl pz 152 0.336440 6 Cl py
191 0.250127 7 Cl pz 179 -0.233229 7 Cl pz
155 0.220183 6 Cl py 143 -0.205570 6 Cl py
153 -0.177180 6 Cl pz 185 0.177014 7 Cl pz
149 0.155887 6 Cl py 222 0.147011 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.265039D-01
MO Center= 3.2D-01, 5.0D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.336000 7 Cl px 222 -0.282414 8 Cl py
151 -0.276999 6 Cl px 189 0.229851 7 Cl px
177 -0.204718 7 Cl px 152 0.193784 6 Cl py
225 -0.192136 8 Cl py 154 -0.189292 6 Cl px
223 -0.189568 8 Cl pz 213 0.171647 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.168950D-01
MO Center= -9.6D-01, -9.1D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367614 2 N py 35 0.318012 2 N py
192 0.252477 7 Cl s 157 -0.248966 6 Cl s
40 0.246189 2 N pz 66 -0.245170 3 O py
12 -0.243193 1 O py 36 0.212822 2 N pz
8 -0.210428 1 O py 31 0.211201 2 N py
Vector 46 Occ=0.000000D+00 E=-8.725047D-02
MO Center= 1.4D-01, -4.6D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.079159 2 N s 227 -1.081177 8 Cl s
123 0.943594 5 C px 37 0.589715 2 N s
157 0.522914 6 Cl s 192 0.520476 7 Cl s
68 -0.385594 3 O s 228 0.308186 8 Cl px
91 -0.291424 4 O s 33 0.267642 2 N s
Vector 47 Occ=0.000000D+00 E=-7.164451D-02
MO Center= 1.5D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.385575 5 C s 157 -1.674403 6 Cl s
192 -1.673982 7 Cl s 227 -1.127887 8 Cl s
118 0.871119 5 C s 125 -0.581333 5 C pz
194 0.504893 7 Cl py 124 0.452818 5 C py
114 0.441639 5 C s 228 0.413702 8 Cl px
Vector 48 Occ=0.000000D+00 E=-1.572350D-02
MO Center= -1.8D-01, 4.9D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.241750 7 Cl s 157 1.234900 6 Cl s
124 0.798444 5 C py 194 0.579551 7 Cl py
125 0.537067 5 C pz 120 0.472306 5 C py
160 0.458070 6 Cl pz 158 0.416089 6 Cl px
121 0.317838 5 C pz 190 0.317595 7 Cl py
Vector 49 Occ=0.000000D+00 E=-1.263556D-02
MO Center= 3.8D-01, 6.4D-02, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.577636 5 C s 123 -1.520127 5 C px
227 1.493918 8 Cl s 157 -1.477639 6 Cl s
192 -1.470858 7 Cl s 194 0.710741 7 Cl py
95 -0.650709 4 O s 160 -0.644764 6 Cl pz
14 -0.563616 1 O s 228 -0.541172 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.100496D-02
MO Center= 7.0D-01, 2.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.423636 8 Cl s 123 -3.573422 5 C px
122 -3.399818 5 C s 41 -2.686790 2 N s
228 -1.494649 8 Cl px 157 -1.104684 6 Cl s
192 -1.104799 7 Cl s 68 1.011380 3 O s
14 0.996829 1 O s 125 0.895448 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.727020D-02
MO Center= 3.7D-01, -2.3D-02, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.920261 2 N s 14 -2.274446 1 O s
122 1.354892 5 C s 192 -1.082599 7 Cl s
157 -1.067776 6 Cl s 44 1.020965 2 N pz
68 -0.858278 3 O s 125 -0.841876 5 C pz
228 -0.794962 8 Cl px 124 0.704533 5 C py
Vector 52 Occ=0.000000D+00 E= 3.837916D-02
MO Center= -4.9D-02, 3.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.913661 6 Cl s 192 -1.908319 7 Cl s
124 1.413089 5 C py 194 1.234127 7 Cl py
125 0.953660 5 C pz 160 0.891414 6 Cl pz
159 0.731926 6 Cl py 158 0.669742 6 Cl px
195 0.424436 7 Cl pz 190 -0.346615 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.367767D-02
MO Center= -5.2D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.922420 5 C s 123 -2.760604 5 C px
157 -2.674117 6 Cl s 192 -2.675559 7 Cl s
14 2.398261 1 O s 227 2.205686 8 Cl s
41 -1.641236 2 N s 44 -1.488801 2 N pz
68 -1.378758 3 O s 194 1.340114 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.058929D-02
MO Center= -8.8D-02, -1.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.707049 5 C s 125 -3.061523 5 C pz
124 2.045095 5 C py 157 -1.851918 6 Cl s
192 -1.847343 7 Cl s 227 -1.776788 8 Cl s
14 1.715210 1 O s 44 -1.421374 2 N pz
195 1.318596 7 Cl pz 159 -1.285114 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.416272D-02
MO Center= 3.9D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.989964 5 C py 192 -2.586594 7 Cl s
157 2.556890 6 Cl s 125 1.997568 5 C pz
229 -0.937420 8 Cl py 158 0.763116 6 Cl px
193 -0.755663 7 Cl px 230 -0.632865 8 Cl pz
123 0.600432 5 C px 195 0.499098 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.524186D-02
MO Center= 5.0D-01, 5.1D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.902399 5 C s 157 -3.366961 6 Cl s
192 -3.343613 7 Cl s 123 -2.805502 5 C px
68 -2.252952 3 O s 42 -1.869267 2 N px
41 1.387254 2 N s 95 1.078799 4 O s
124 0.927244 5 C py 159 -0.775950 6 Cl py
Vector 57 Occ=0.000000D+00 E= 8.390279D-02
MO Center= -1.1D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.297220 5 C px 68 -2.797866 3 O s
227 -2.473719 8 Cl s 42 -2.356055 2 N px
95 1.546890 4 O s 14 1.309292 1 O s
41 1.186770 2 N s 228 1.179283 8 Cl px
125 -1.083436 5 C pz 43 0.991170 2 N py
Vector 58 Occ=0.000000D+00 E= 9.107261D-02
MO Center= 4.6D-01, 3.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.997459 6 Cl s 192 -1.999737 7 Cl s
124 1.387500 5 C py 125 0.928670 5 C pz
229 0.568986 8 Cl py 154 0.547146 6 Cl px
190 0.504624 7 Cl py 120 0.461339 5 C py
225 -0.438313 8 Cl py 158 -0.434677 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.796012D-02
MO Center= 1.7D-01, 7.0D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.604700 5 C s 227 -8.082749 8 Cl s
41 7.504418 2 N s 125 -4.816705 5 C pz
123 4.328324 5 C px 124 2.347630 5 C py
157 -2.173077 6 Cl s 192 -2.174232 7 Cl s
95 -1.911889 4 O s 14 -1.772974 1 O s
Vector 60 Occ=0.000000D+00 E= 1.090993D-01
MO Center= 3.0D-01, 1.7D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.007597 5 C s 157 -10.810077 6 Cl s
192 -10.807951 7 Cl s 123 -7.967823 5 C px
41 -3.852479 2 N s 194 3.582211 7 Cl py
160 -3.073619 6 Cl pz 124 2.424591 5 C py
44 2.104272 2 N pz 159 -1.719019 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.185113D-01
MO Center= 3.3D-01, 1.7D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.172359 5 C s 227 -11.147733 8 Cl s
157 -9.611417 6 Cl s 192 -9.631693 7 Cl s
125 -5.297034 5 C pz 228 3.638862 8 Cl px
124 3.314281 5 C py 95 -3.170108 4 O s
42 2.680221 2 N px 158 -2.553495 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.189659D-01
MO Center= 7.2D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.888426 8 Cl py 124 1.725593 5 C py
157 1.478500 6 Cl s 192 -1.439766 7 Cl s
193 1.434315 7 Cl px 230 -1.265156 8 Cl pz
125 1.174375 5 C pz 158 -1.143789 6 Cl px
160 0.990695 6 Cl pz 194 0.772277 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.206100D-01
MO Center= -2.7D-01, 5.4D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.740485 5 C py 157 5.966596 6 Cl s
192 -5.968744 7 Cl s 125 4.531866 5 C pz
195 -1.890426 7 Cl pz 159 -1.689580 6 Cl py
160 1.517722 6 Cl pz 193 -1.380878 7 Cl px
123 1.370937 5 C px 158 1.273545 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.271612D-01
MO Center= -3.3D-01, -6.1D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.211676 5 C s 157 -10.256523 6 Cl s
192 -10.234868 7 Cl s 227 -7.291703 8 Cl s
68 -5.713703 3 O s 95 -4.045666 4 O s
14 3.859607 1 O s 44 -3.445078 2 N pz
123 -2.788478 5 C px 43 2.766580 2 N py
Vector 65 Occ=0.000000D+00 E= 1.360233D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -5.993120 7 Cl s 157 5.962593 6 Cl s
124 4.788972 5 C py 125 3.206754 5 C pz
43 -1.719801 2 N py 158 1.668323 6 Cl px
194 1.652395 7 Cl py 193 -1.202960 7 Cl px
44 -1.163719 2 N pz 160 1.077103 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.458373D-01
MO Center= 3.2D-01, 1.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.068214 5 C s 157 -9.197451 6 Cl s
192 -9.189275 7 Cl s 227 -7.027576 8 Cl s
41 -4.188260 2 N s 42 -3.555919 2 N px
194 2.697957 7 Cl py 123 2.420844 5 C px
158 -2.318197 6 Cl px 68 -1.942056 3 O s
Vector 67 Occ=0.000000D+00 E= 1.611219D-01
MO Center= -1.1D+00, -3.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.203921 5 C px 227 -11.395620 8 Cl s
157 8.595724 6 Cl s 192 8.607841 7 Cl s
122 -7.964592 5 C s 125 -3.207765 5 C pz
95 2.972739 4 O s 160 2.909492 6 Cl pz
194 -2.845294 7 Cl py 41 2.734932 2 N s
Vector 68 Occ=0.000000D+00 E= 1.710862D-01
MO Center= -2.9D-01, 4.2D-02, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.419942 6 Cl s 192 -5.408157 7 Cl s
194 2.256938 7 Cl py 160 1.809379 6 Cl pz
124 1.315005 5 C py 158 1.152302 6 Cl px
159 0.927821 6 Cl py 125 0.893816 5 C pz
141 -0.756862 6 Cl s 176 0.755895 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.778173D-01
MO Center= 4.3D-01, -5.2D-03, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.265317 2 N s 122 -8.844680 5 C s
125 -5.959873 5 C pz 123 3.446186 5 C px
124 3.298521 5 C py 44 -1.795653 2 N pz
14 -1.751003 1 O s 230 1.732541 8 Cl pz
42 1.317349 2 N px 195 1.309907 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.950267D-01
MO Center= -3.1D-01, 1.2D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 35.878239 5 C s 227 -16.416232 8 Cl s
157 -9.971014 6 Cl s 192 -9.969154 7 Cl s
125 -7.043605 5 C pz 228 4.361768 8 Cl px
124 4.285156 5 C py 41 -2.675422 2 N s
123 2.147148 5 C px 159 -2.004042 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.236257D-01
MO Center= -4.4D-02, -2.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.527906 5 C s 123 -22.630588 5 C px
157 -18.537404 6 Cl s 192 -18.521281 7 Cl s
227 15.560641 8 Cl s 41 -11.032604 2 N s
194 4.674456 7 Cl py 68 4.017469 3 O s
160 -4.027687 6 Cl pz 44 3.335218 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.408503D-01
MO Center= -9.4D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.262501 6 Cl s 192 -7.285641 7 Cl s
124 4.087001 5 C py 125 2.749063 5 C pz
194 2.158107 7 Cl py 160 2.008606 6 Cl pz
16 -1.380890 1 O py 70 1.084753 3 O py
17 -0.928791 1 O pz 43 0.870868 2 N py
Vector 73 Occ=0.000000D+00 E= 2.473760D-01
MO Center= -3.2D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.195053 5 C s 157 -18.643754 6 Cl s
192 -18.624072 7 Cl s 123 -14.093441 5 C px
41 -7.553023 2 N s 194 4.745716 7 Cl py
227 4.261654 8 Cl s 160 -3.920025 6 Cl pz
42 3.186475 2 N px 124 2.714584 5 C py
Vector 74 Occ=0.000000D+00 E= 2.528732D-01
MO Center= -3.6D-01, -6.4D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.233820 5 C s 227 -12.532378 8 Cl s
41 -9.037878 2 N s 123 6.562795 5 C px
42 -5.244231 2 N px 14 4.417113 1 O s
192 -3.043906 7 Cl s 228 2.593594 8 Cl px
230 -2.123171 8 Cl pz 69 1.995290 3 O px
Vector 75 Occ=0.000000D+00 E= 2.530433D-01
MO Center= -5.6D-01, -6.4D-01, 9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.049481 6 Cl s 124 5.928094 5 C py
192 -5.351566 7 Cl s 122 -4.247456 5 C s
125 3.643134 5 C pz 227 3.178987 8 Cl s
43 -3.081822 2 N py 41 2.286224 2 N s
70 1.761298 3 O py 44 -1.677423 2 N pz
Vector 76 Occ=0.000000D+00 E= 2.621767D-01
MO Center= -3.7D-01, -8.3D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.682235 8 Cl s 123 -10.258714 5 C px
122 -7.579715 5 C s 125 5.419817 5 C pz
44 -4.289881 2 N pz 228 -3.000959 8 Cl px
43 2.912668 2 N py 14 2.721862 1 O s
68 -2.143979 3 O s 41 -2.103261 2 N s
Vector 77 Occ=0.000000D+00 E= 2.724564D-01
MO Center= -3.9D-01, -4.7D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.984015 8 Cl s 123 -11.557527 5 C px
41 -7.692426 2 N s 122 -6.414807 5 C s
95 3.301145 4 O s 228 -2.911257 8 Cl px
14 2.804540 1 O s 125 2.503280 5 C pz
157 -2.393539 6 Cl s 192 -2.373399 7 Cl s
Vector 78 Occ=0.000000D+00 E= 2.957993D-01
MO Center= 8.6D-02, -6.5D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.124720 5 C py 157 6.425190 6 Cl s
192 -6.436026 7 Cl s 125 4.786015 5 C pz
97 -2.913161 4 O py 43 2.855189 2 N py
98 -1.958899 4 O pz 44 1.913534 2 N pz
70 -1.524259 3 O py 123 1.446724 5 C px
Vector 79 Occ=0.000000D+00 E= 3.008886D-01
MO Center= 2.8D-01, -3.0D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.655284 5 C s 41 -20.668665 2 N s
157 -17.445693 6 Cl s 192 -17.451574 7 Cl s
123 -9.855167 5 C px 68 5.552251 3 O s
44 4.980854 2 N pz 96 -4.368600 4 O px
194 4.331398 7 Cl py 160 -3.430497 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.125498D-01
MO Center= -3.4D-01, -8.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.566807 5 C s 157 -11.359755 6 Cl s
192 -11.323997 7 Cl s 123 -5.391391 5 C px
68 -5.291869 3 O s 41 4.881071 2 N s
14 -4.529739 1 O s 42 -3.660736 2 N px
95 -3.655482 4 O s 194 2.907783 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.325579D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.942755 5 C py 125 1.971927 5 C pz
194 -1.142236 7 Cl py 43 -1.008203 2 N py
190 0.961939 7 Cl py 229 -0.941480 8 Cl py
160 -0.878408 6 Cl pz 159 -0.846091 6 Cl py
97 -0.789805 4 O py 156 0.739408 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.341222D-01
MO Center= 6.3D-03, 7.4D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.813396 4 O s 42 -3.744664 2 N px
44 3.639464 2 N pz 227 -2.599278 8 Cl s
14 -2.402280 1 O s 228 1.851772 8 Cl px
43 -1.680915 2 N py 71 -1.619594 3 O pz
15 1.606882 1 O px 68 -1.287352 3 O s
Vector 83 Occ=0.000000D+00 E= 3.409643D-01
MO Center= -3.9D-01, -2.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.691725 5 C s 123 -12.943154 5 C px
227 11.235263 8 Cl s 68 -10.350964 3 O s
157 -8.724959 6 Cl s 192 -8.727558 7 Cl s
125 5.925952 5 C pz 42 -5.394825 2 N px
98 4.559234 4 O pz 95 -3.704849 4 O s
Vector 84 Occ=0.000000D+00 E= 3.656810D-01
MO Center= -2.7D-01, -3.7D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.329302 5 C s 157 -13.786981 6 Cl s
192 -13.795183 7 Cl s 123 -10.071728 5 C px
95 -9.426855 4 O s 14 6.975923 1 O s
41 -6.229532 2 N s 44 -3.718720 2 N pz
194 3.648160 7 Cl py 160 -3.387706 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.785257D-01
MO Center= -3.8D-01, 4.0D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.089698 6 Cl s 192 -1.063095 7 Cl s
155 0.944944 6 Cl py 190 0.876359 7 Cl py
195 -0.860924 7 Cl pz 191 0.774838 7 Cl pz
159 -0.738601 6 Cl py 154 0.555022 6 Cl px
124 0.527797 5 C py 43 0.502518 2 N py
Vector 86 Occ=0.000000D+00 E= 3.969202D-01
MO Center= -1.7D-01, -4.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.634279 8 Cl s 123 9.812929 5 C px
95 8.763083 4 O s 68 -7.734422 3 O s
42 -7.666047 2 N px 14 6.269332 1 O s
157 2.925730 6 Cl s 192 2.928527 7 Cl s
118 -2.856550 5 C s 228 2.456100 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.028683D-01
MO Center= -3.4D-01, 4.2D-01, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.608056 5 C s 41 -6.518683 2 N s
157 -4.194596 6 Cl s 192 -4.188430 7 Cl s
123 -4.124943 5 C px 125 3.335033 5 C pz
227 3.056067 8 Cl s 95 2.603876 4 O s
42 -2.412270 2 N px 96 -2.066425 4 O px
Vector 88 Occ=0.000000D+00 E= 4.094960D-01
MO Center= 4.0D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.922185 5 C py 190 1.346760 7 Cl py
121 1.293035 5 C pz 154 1.121239 6 Cl px
43 1.107093 2 N py 156 0.963191 6 Cl pz
141 0.912330 6 Cl s 176 -0.910351 7 Cl s
124 -0.813247 5 C py 189 -0.743791 7 Cl px
Vector 89 Occ=0.000000D+00 E= 4.209255D-01
MO Center= 1.3D+00, 3.6D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.542091 8 Cl s 123 -8.240875 5 C px
14 -4.110996 1 O s 41 -3.368559 2 N s
157 -2.946310 6 Cl s 192 -2.946223 7 Cl s
98 2.109359 4 O pz 125 2.041938 5 C pz
44 1.888722 2 N pz 95 1.805689 4 O s
Vector 90 Occ=0.000000D+00 E= 4.238087D-01
MO Center= 1.8D-01, 4.2D-01, -7.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.993951 7 Cl px 43 0.930027 2 N py
124 -0.903408 5 C py 225 0.880017 8 Cl py
154 -0.813725 6 Cl px 193 -0.692061 7 Cl px
156 0.683439 6 Cl pz 158 0.662558 6 Cl px
44 0.646710 2 N pz 125 -0.609966 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.272257D-01
MO Center= 3.2D-02, 4.8D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.481728 1 O s 227 4.226088 8 Cl s
44 -3.347235 2 N pz 95 -3.086983 4 O s
68 -2.898691 3 O s 122 -2.879599 5 C s
123 -2.428102 5 C px 43 2.323619 2 N py
121 1.759594 5 C pz 125 1.629503 5 C pz
Vector 92 Occ=0.000000D+00 E= 4.275917D-01
MO Center= 8.0D-01, 4.5D-01, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.284239 8 Cl py 229 -1.246549 8 Cl py
193 1.097315 7 Cl px 189 -0.927251 7 Cl px
158 -0.868940 6 Cl px 226 0.854710 8 Cl pz
230 -0.833545 8 Cl pz 154 0.823928 6 Cl px
160 0.652487 6 Cl pz 159 0.567777 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323356D-01
MO Center= 3.7D-01, 2.2D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.123905 8 Cl s 14 -8.375248 1 O s
123 -8.225585 5 C px 42 7.018941 2 N px
68 6.496988 3 O s 122 -6.482433 5 C s
95 -3.089804 4 O s 43 -2.628442 2 N py
224 -2.128988 8 Cl px 41 2.092163 2 N s
Vector 94 Occ=0.000000D+00 E= 4.371987D-01
MO Center= -1.4D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.589782 5 C py 156 -1.337391 6 Cl pz
190 -1.110284 7 Cl py 195 -1.095772 7 Cl pz
191 1.086861 7 Cl pz 125 1.080371 5 C pz
159 -0.988748 6 Cl py 120 -0.900927 5 C py
155 0.740362 6 Cl py 160 0.721420 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.450803D-01
MO Center= 7.7D-01, 1.0D-01, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.655103 5 C s 157 -11.508130 6 Cl s
192 -11.514469 7 Cl s 95 -8.401443 4 O s
14 7.250965 1 O s 123 -5.758462 5 C px
227 -5.176139 8 Cl s 68 -4.262563 3 O s
44 -4.052535 2 N pz 43 3.101573 2 N py
Vector 96 Occ=0.000000D+00 E= 4.590072D-01
MO Center= 4.1D-01, 3.8D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.963309 2 N py 70 -0.788177 3 O py
44 0.625349 2 N pz 71 -0.527279 3 O pz
97 -0.514107 4 O py 238 0.420424 8 Cl d 0
225 0.383963 8 Cl py 157 -0.367716 6 Cl s
204 0.355498 7 Cl d 1 98 -0.334245 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.711805D-01
MO Center= -3.7D-01, -3.6D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.469301 5 C s 157 -13.081179 6 Cl s
192 -13.103957 7 Cl s 123 -11.143177 5 C px
14 9.114749 1 O s 68 -9.052701 3 O s
41 -6.909267 2 N s 227 6.604189 8 Cl s
95 -5.474651 4 O s 125 4.959743 5 C pz
Vector 98 Occ=0.000000D+00 E= 4.734081D-01
MO Center= 2.2D-01, 3.2D-01, -5.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.852746 5 C s 157 -9.530176 6 Cl s
192 -9.527972 7 Cl s 123 -5.485877 5 C px
14 -3.586158 1 O s 98 2.949631 4 O pz
124 2.946199 5 C py 125 -2.714693 5 C pz
227 2.444288 8 Cl s 194 1.862432 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.813779D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.691077 5 C s 68 -6.974814 3 O s
157 -4.875246 6 Cl s 192 -4.887297 7 Cl s
14 4.711746 1 O s 44 -3.347600 2 N pz
95 -3.009424 4 O s 42 -2.981897 2 N px
43 2.856297 2 N py 227 -2.257351 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.824143D-01
MO Center= -1.4D-01, 5.4D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.629266 6 Cl pz 225 0.582067 8 Cl py
191 -0.539671 7 Cl pz 195 0.459040 7 Cl pz
203 0.434351 7 Cl d 0 190 0.393502 7 Cl py
226 0.394746 8 Cl pz 43 -0.363958 2 N py
189 0.350516 7 Cl px 159 0.344533 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.366721D-01
MO Center= -4.6D-01, 1.4D-01, -7.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.633493 5 C px 68 5.056682 3 O s
227 -4.878924 8 Cl s 95 4.617568 4 O s
14 -4.231376 1 O s 122 -3.935784 5 C s
192 2.887753 7 Cl s 157 2.854029 6 Cl s
44 2.415597 2 N pz 69 1.962612 3 O px
Vector 102 Occ=0.000000D+00 E= 5.403670D-01
MO Center= -1.3D-01, 3.0D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.830367 5 C s 123 -13.394487 5 C px
157 -12.789066 6 Cl s 192 -12.770663 7 Cl s
41 -9.749510 2 N s 227 7.561182 8 Cl s
95 -6.364601 4 O s 194 3.063895 7 Cl py
98 2.805758 4 O pz 160 -2.779044 6 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.434704D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.857349 6 Cl s 192 -5.861878 7 Cl s
124 4.116994 5 C py 125 2.758421 5 C pz
120 1.657682 5 C py 160 1.336360 6 Cl pz
155 1.314452 6 Cl py 194 1.317348 7 Cl py
191 1.241842 7 Cl pz 121 1.113946 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.955176D-01
MO Center= 5.9D-01, -1.1D-01, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.354993 5 C s 41 -11.808573 2 N s
157 -6.446158 6 Cl s 192 -6.446473 7 Cl s
98 3.916672 4 O pz 68 3.681601 3 O s
96 -3.502476 4 O px 123 -3.402050 5 C px
42 -1.987225 2 N px 44 1.929210 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.387215D-01
MO Center= 3.8D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.111654 7 Cl px 225 -1.057499 8 Cl py
154 -0.879316 6 Cl px 193 -0.804193 7 Cl px
155 0.761588 6 Cl py 229 0.746442 8 Cl py
226 -0.710345 8 Cl pz 158 0.664997 6 Cl px
159 -0.502114 6 Cl py 230 0.501444 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.462003D-01
MO Center= -1.2D-01, 4.3D-01, -6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.760457 6 Cl s 192 -3.766784 7 Cl s
190 1.062143 7 Cl py 120 1.046160 5 C py
124 1.035923 5 C py 194 0.977432 7 Cl py
154 0.873219 6 Cl px 160 0.845321 6 Cl pz
156 0.770590 6 Cl pz 121 0.702499 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.662011D-01
MO Center= 4.7D-01, 4.4D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.421869 5 C s 157 -11.787099 6 Cl s
192 -11.787164 7 Cl s 123 -9.180289 5 C px
227 6.846591 8 Cl s 41 -6.657224 2 N s
194 2.760369 7 Cl py 98 2.715075 4 O pz
95 -2.328454 4 O s 160 -2.228714 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.975646D-01
MO Center= 1.0D-02, 3.5D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.779678 5 C s 123 -9.112112 5 C px
227 8.434573 8 Cl s 41 -6.452040 2 N s
157 -6.245183 6 Cl s 192 -6.238980 7 Cl s
125 3.053929 5 C pz 98 1.767360 4 O pz
194 1.626097 7 Cl py 95 -1.571482 4 O s
Vector 109 Occ=0.000000D+00 E= 7.261503D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.331244 7 Cl s 157 3.313272 6 Cl s
124 2.743028 5 C py 125 1.844259 5 C pz
39 1.639010 2 N py 40 1.096276 2 N pz
43 -1.038358 2 N py 158 0.727330 6 Cl px
44 -0.696192 2 N pz 35 -0.621487 2 N py
Vector 110 Occ=0.000000D+00 E= 7.355259D-01
MO Center= 4.6D-01, -8.9D-02, -6.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.073315 8 Cl s 123 -8.446383 5 C px
157 -4.452375 6 Cl s 192 -4.456475 7 Cl s
118 -2.900380 5 C s 14 -2.467110 1 O s
40 2.005825 2 N pz 228 -1.758306 8 Cl px
68 1.708134 3 O s 95 1.625079 4 O s
Vector 111 Occ=0.000000D+00 E= 8.148969D-01
MO Center= 2.1D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.580637 5 C py 121 1.733762 5 C pz
141 1.167731 6 Cl s 176 -1.167067 7 Cl s
124 -0.757107 5 C py 225 -0.691713 8 Cl py
191 -0.688226 7 Cl pz 155 -0.637673 6 Cl py
116 -0.609139 5 C py 157 -0.573798 6 Cl s
Vector 112 Occ=0.000000D+00 E= 8.370611D-01
MO Center= -7.3D-01, -3.9D-01, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.334327 2 N s 68 -5.251752 3 O s
123 4.135490 5 C px 227 -4.031896 8 Cl s
38 -2.966832 2 N px 125 -2.381820 5 C pz
14 -2.221333 1 O s 121 1.947706 5 C pz
118 1.889179 5 C s 122 -1.881462 5 C s
Vector 113 Occ=0.000000D+00 E= 8.625456D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.034819 7 Cl s 157 4.005909 6 Cl s
124 2.325755 5 C py 125 1.545895 5 C pz
194 0.928670 7 Cl py 120 0.804307 5 C py
160 0.762676 6 Cl pz 97 -0.656454 4 O py
190 0.638189 7 Cl py 158 0.618726 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.794945D-01
MO Center= -5.1D-01, -4.6D-01, 8.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.309764 5 C s 41 -10.198977 2 N s
157 -7.340859 6 Cl s 192 -7.326486 7 Cl s
123 -6.219545 5 C px 37 3.906959 2 N s
44 3.114785 2 N pz 118 -2.902595 5 C s
95 2.692366 4 O s 42 -2.341730 2 N px
Vector 115 Occ=0.000000D+00 E= 9.029086D-01
MO Center= -2.0D-01, -1.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.339946 5 C s 95 -8.421997 4 O s
157 -7.192893 6 Cl s 192 -7.183604 7 Cl s
123 -4.579675 5 C px 121 4.470178 5 C pz
118 4.081934 5 C s 120 -3.124921 5 C py
68 3.099330 3 O s 91 -2.684361 4 O s
Vector 116 Occ=0.000000D+00 E= 9.111386D-01
MO Center= 1.7D-01, -3.4D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.283510 5 C s 123 -4.723130 5 C px
118 -4.640105 5 C s 37 4.136287 2 N s
157 -3.840514 6 Cl s 192 -3.843482 7 Cl s
10 -3.714215 1 O s 14 -3.401080 1 O s
119 -3.262804 5 C px 68 3.234455 3 O s
Vector 117 Occ=0.000000D+00 E= 9.564961D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.500458 5 C s 95 -5.486047 4 O s
157 -2.684485 6 Cl s 192 -2.691346 7 Cl s
38 2.426794 2 N px 227 -1.922010 8 Cl s
64 1.905047 3 O s 14 1.847036 1 O s
123 -1.764922 5 C px 37 -1.689973 2 N s
Vector 118 Occ=0.000000D+00 E= 9.761560D-01
MO Center= 1.7D-01, -4.5D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.807912 5 C s 157 -5.700885 6 Cl s
192 -5.691162 7 Cl s 41 -3.312709 2 N s
123 -3.140160 5 C px 227 -1.950838 8 Cl s
95 -1.464797 4 O s 194 1.347575 7 Cl py
119 1.336948 5 C px 14 1.287402 1 O s
Vector 119 Occ=0.000000D+00 E= 1.001182D+00
MO Center= -1.1D+00, -7.7D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.462401 5 C py 157 1.345909 6 Cl s
192 -1.347701 7 Cl s 66 -1.124222 3 O py
12 1.023956 1 O py 125 0.979961 5 C pz
70 0.824849 3 O py 67 -0.754447 3 O pz
16 -0.704404 1 O py 13 0.691424 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.015385D+00
MO Center= 4.3D-02, -4.4D-01, 6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.021913 5 C py 125 1.362400 5 C pz
97 -1.309612 4 O py 157 1.218632 6 Cl s
192 -1.172413 7 Cl s 98 -0.863813 4 O pz
120 0.702421 5 C py 131 0.653396 5 C d -2
93 0.548440 4 O py 121 0.459114 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.026763D+00
MO Center= 1.4D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.066418 5 C s 37 4.024915 2 N s
95 3.045775 4 O s 14 -2.853569 1 O s
192 2.581847 7 Cl s 157 2.564087 6 Cl s
10 -1.896833 1 O s 98 1.810705 4 O pz
96 -1.654650 4 O px 41 -1.610882 2 N s
Vector 122 Occ=0.000000D+00 E= 1.055649D+00
MO Center= -2.3D-01, -6.7D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.148652 1 O py 43 1.140129 2 N py
157 1.060356 6 Cl s 192 -1.060298 7 Cl s
16 -1.014037 1 O py 13 0.760292 1 O pz
44 0.761899 2 N pz 17 -0.686047 1 O pz
176 0.662804 7 Cl s 141 -0.658897 6 Cl s
Vector 123 Occ=0.000000D+00 E= 1.059434D+00
MO Center= -4.7D-01, -4.1D-01, 7.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.353491 5 C s 68 -6.324866 3 O s
37 6.197765 2 N s 157 -4.943033 6 Cl s
192 -4.953801 7 Cl s 118 4.741897 5 C s
95 -4.302958 4 O s 64 -3.637973 3 O s
42 -3.147736 2 N px 123 -3.151356 5 C px
Vector 124 Occ=0.000000D+00 E= 1.083138D+00
MO Center= -5.1D-01, -9.1D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.606056 2 N s 37 6.174281 2 N s
95 -5.390876 4 O s 118 5.038725 5 C s
68 -4.387998 3 O s 14 -2.535321 1 O s
122 -1.987751 5 C s 11 1.883701 1 O px
10 -1.821866 1 O s 44 -1.710236 2 N pz
Vector 125 Occ=0.000000D+00 E= 1.087804D+00
MO Center= -6.6D-01, -5.3D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.102082 2 N py 44 1.050781 2 N pz
66 0.891967 3 O py 70 -0.871227 3 O py
16 -0.864435 1 O py 39 -0.788768 2 N py
124 -0.769028 5 C py 141 -0.721928 6 Cl s
12 0.702994 1 O py 67 0.695672 3 O pz
Vector 126 Occ=0.000000D+00 E= 1.090557D+00
MO Center= -7.8D-01, -6.1D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.677797 5 C s 14 9.514695 1 O s
68 -8.584437 3 O s 157 -5.890533 6 Cl s
192 -5.863688 7 Cl s 38 -5.173550 2 N px
40 -4.957045 2 N pz 123 -4.799525 5 C px
10 4.729551 1 O s 64 -4.477433 3 O s
Vector 127 Occ=0.000000D+00 E= 1.106304D+00
MO Center= -6.7D-01, 1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.683825 7 Cl s 157 2.646880 6 Cl s
176 1.702985 7 Cl s 141 -1.693564 6 Cl s
140 1.450102 6 Cl s 175 -1.453055 7 Cl s
194 1.208629 7 Cl py 160 0.999327 6 Cl pz
124 0.898464 5 C py 190 -0.714575 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133121D+00
MO Center= -3.2D-01, -3.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.393715 5 C s 95 -4.906984 4 O s
118 4.662519 5 C s 157 -4.522366 6 Cl s
192 -4.520039 7 Cl s 37 4.093555 2 N s
121 2.859909 5 C pz 14 -2.822061 1 O s
91 -2.790585 4 O s 41 2.366188 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159035D+00
MO Center= -7.1D-01, -4.0D-01, 8.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.063449 8 Cl s 42 5.376264 2 N px
123 -5.261855 5 C px 95 -5.012482 4 O s
14 -4.562730 1 O s 118 4.418531 5 C s
122 -3.489813 5 C s 68 3.135537 3 O s
37 2.251756 2 N s 211 -2.236730 8 Cl s
Vector 130 Occ=0.000000D+00 E= 1.189503D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.705462 5 C py 157 2.448638 6 Cl s
192 -2.411191 7 Cl s 125 1.814864 5 C pz
93 1.775156 4 O py 97 -1.666253 4 O py
94 1.189960 4 O pz 43 1.174524 2 N py
98 -1.124423 4 O pz 44 0.791342 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204364D+00
MO Center= 7.1D-02, 5.5D-02, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.281596 5 C px 122 -6.290521 5 C s
227 -6.214379 8 Cl s 118 -4.800203 5 C s
157 4.782429 6 Cl s 192 4.796760 7 Cl s
95 2.936256 4 O s 41 2.782751 2 N s
14 -2.335566 1 O s 141 2.271648 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229748D+00
MO Center= 1.1D+00, -1.8D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.208423 5 C s 41 -6.343027 2 N s
157 -5.149661 6 Cl s 192 -5.145614 7 Cl s
211 -4.592788 8 Cl s 123 -3.763714 5 C px
227 2.689465 8 Cl s 119 2.598308 5 C px
38 2.366060 2 N px 42 -2.172016 2 N px
Vector 133 Occ=0.000000D+00 E= 1.257803D+00
MO Center= -6.0D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.188740 6 Cl s 176 -4.182743 7 Cl s
120 4.121563 5 C py 121 2.775409 5 C pz
157 -2.555230 6 Cl s 192 2.562682 7 Cl s
124 -2.086144 5 C py 190 1.529994 7 Cl py
125 -1.406158 5 C pz 140 -1.282051 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281764D+00
MO Center= 2.5D-01, -6.3D-02, 1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.433069 5 C s 211 3.537244 8 Cl s
95 -3.040387 4 O s 157 -2.640640 6 Cl s
192 -2.648357 7 Cl s 121 2.514231 5 C pz
38 2.500840 2 N px 119 -2.459548 5 C px
91 -2.164565 4 O s 118 -1.906833 5 C s
Vector 135 Occ=0.000000D+00 E= 1.309169D+00
MO Center= 6.6D-02, -8.4D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.178155 5 C s 157 -7.124262 6 Cl s
192 -7.126673 7 Cl s 14 6.436283 1 O s
41 -6.290787 2 N s 123 -4.972158 5 C px
68 -4.520730 3 O s 119 -3.832290 5 C px
141 -3.663714 6 Cl s 176 -3.667938 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.380819D+00
MO Center= -1.9D-01, -7.5D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.125718 5 C s 37 -4.030596 2 N s
118 3.606043 5 C s 121 2.838518 5 C pz
157 -2.707073 6 Cl s 192 -2.711593 7 Cl s
40 2.205014 2 N pz 98 2.172700 4 O pz
120 -2.128717 5 C py 91 -1.716539 4 O s
Vector 137 Occ=0.000000D+00 E= 1.448925D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.585014 3 O d 0 157 -0.544325 6 Cl s
23 0.514187 1 O d -2 192 0.475887 7 Cl s
26 -0.360819 1 O d 1 120 0.342672 5 C py
78 0.293053 3 O d -1 81 0.293944 3 O d 2
176 -0.265826 7 Cl s 141 0.254600 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.466923D+00
MO Center= -5.2D-01, -4.3D-01, 8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.746680 5 C s 41 -3.716059 2 N s
157 -3.706744 6 Cl s 192 -3.714349 7 Cl s
123 -2.773895 5 C px 10 1.841716 1 O s
119 -1.674116 5 C px 37 -1.513039 2 N s
68 1.170012 3 O s 64 -1.010750 3 O s
Vector 139 Occ=0.000000D+00 E= 1.492259D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.738933 5 C s 41 6.448843 2 N s
68 -5.164799 3 O s 14 -4.491519 1 O s
64 4.454539 3 O s 10 4.192479 1 O s
37 -3.984091 2 N s 95 3.158354 4 O s
157 2.004123 6 Cl s 192 2.010183 7 Cl s
Vector 140 Occ=0.000000D+00 E= 1.507183D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.352789 5 C py 157 1.266552 6 Cl s
192 -1.227972 7 Cl s 141 1.083875 6 Cl s
176 -1.080372 7 Cl s 124 1.023881 5 C py
121 0.903752 5 C pz 125 0.686064 5 C pz
190 0.587662 7 Cl py 97 -0.581669 4 O py
Vector 141 Occ=0.000000D+00 E= 1.605489D+00
MO Center= -4.3D-01, -8.5D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -4.685301 4 O s 68 4.385626 3 O s
123 -3.373062 5 C px 14 -3.283866 1 O s
42 3.071532 2 N px 122 2.841679 5 C s
227 2.635246 8 Cl s 91 2.379047 4 O s
157 -2.047280 6 Cl s 192 -2.049524 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.628975D+00
MO Center= -9.0D-01, -7.8D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.772758 1 O s 68 -6.946585 3 O s
122 6.787419 5 C s 95 -5.518732 4 O s
44 -3.726155 2 N pz 43 2.932481 2 N py
64 2.929815 3 O s 157 -2.520902 6 Cl s
192 -2.526702 7 Cl s 42 -2.105947 2 N px
Vector 143 Occ=0.000000D+00 E= 1.702151D+00
MO Center= -6.7D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.962141 3 O s 10 3.675023 1 O s
68 3.377169 3 O s 41 -2.930252 2 N s
40 -2.571218 2 N pz 38 -2.379542 2 N px
39 2.213245 2 N py 122 2.171530 5 C s
14 -1.792846 1 O s 44 1.665371 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.724693D+00
MO Center= -5.0D-01, -5.8D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.020439 1 O s 122 -3.701502 5 C s
64 -3.412582 3 O s 38 -3.242926 2 N px
40 -3.232273 2 N pz 39 2.835422 2 N py
37 -1.683266 2 N s 157 1.644650 6 Cl s
192 1.643821 7 Cl s 91 1.547819 4 O s
Vector 145 Occ=0.000000D+00 E= 1.799576D+00
MO Center= -5.2D-01, -8.1D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.870466 5 C s 91 -4.255048 4 O s
118 3.890081 5 C s 95 -3.341068 4 O s
37 -3.114746 2 N s 38 2.767926 2 N px
157 -2.712373 6 Cl s 192 -2.716628 7 Cl s
14 2.571266 1 O s 121 2.224360 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819529D+00
MO Center= 6.8D-02, -5.1D-01, 7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.057573 4 O py 120 -1.050391 5 C py
94 0.722631 4 O pz 121 -0.675453 5 C pz
124 0.668209 5 C py 133 -0.652794 5 C d 0
39 -0.558959 2 N py 192 -0.521644 7 Cl s
108 -0.492919 4 O d 2 104 -0.477378 4 O d -2
Vector 147 Occ=0.000000D+00 E= 1.831318D+00
MO Center= -4.8D-01, -8.0D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.279457 5 C s 37 3.973352 2 N s
41 -3.559972 2 N s 157 -2.475066 6 Cl s
192 -2.449642 7 Cl s 10 -1.976754 1 O s
123 -1.849760 5 C px 14 1.644308 1 O s
64 -1.475941 3 O s 42 -1.338850 2 N px
Vector 148 Occ=0.000000D+00 E= 1.857195D+00
MO Center= -3.0D-01, -5.2D-01, 8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.011769 5 C py 192 -0.963806 7 Cl s
157 0.943765 6 Cl s 39 0.763137 2 N py
106 -0.694636 4 O d 0 125 0.689646 5 C pz
133 -0.627195 5 C d 0 40 0.523640 2 N pz
135 -0.482553 5 C d 2 66 -0.477585 3 O py
Vector 149 Occ=0.000000D+00 E= 2.055794D+00
MO Center= -7.5D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.631004 2 N d 0 12 0.604331 1 O py
39 -0.602044 2 N py 50 0.581852 2 N d -2
124 -0.517786 5 C py 25 -0.494673 1 O d 0
79 0.491879 3 O d 0 157 -0.478895 6 Cl s
192 0.474998 7 Cl s 27 -0.465234 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.152323D+00
MO Center= 4.0D-01, -4.0D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.087496 5 C s 95 -2.713392 4 O s
94 2.586394 4 O pz 118 2.536078 5 C s
41 2.446534 2 N s 121 1.900423 5 C pz
157 -1.888672 6 Cl s 192 -1.886938 7 Cl s
38 -1.611460 2 N px 93 -1.590976 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226492D+00
MO Center= 1.1D+00, 3.5D-01, -8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.364336 8 Cl py 219 1.255375 8 Cl py
225 0.931368 8 Cl py 223 -0.915505 8 Cl pz
220 0.842374 8 Cl pz 151 -0.790402 6 Cl px
186 0.749829 7 Cl px 148 0.700335 6 Cl px
183 -0.674666 7 Cl px 226 0.625055 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.227538D+00
MO Center= -4.3D-01, 5.0D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.340338 6 Cl py 149 -1.207789 6 Cl py
188 1.070762 7 Cl pz 185 -0.975731 7 Cl pz
155 -0.879009 6 Cl py 186 0.781508 7 Cl px
183 -0.735106 7 Cl px 191 -0.711161 7 Cl pz
189 -0.589896 7 Cl px 159 0.502719 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241606D+00
MO Center= 4.5D-01, 2.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.869233 5 C s 41 -2.960012 2 N s
37 2.697998 2 N s 91 -2.585796 4 O s
157 -2.327559 6 Cl s 192 -2.330339 7 Cl s
227 -2.062634 8 Cl s 68 1.719029 3 O s
38 1.559255 2 N px 92 1.440745 4 O px
Vector 154 Occ=0.000000D+00 E= 2.257341D+00
MO Center= -6.6D-01, -4.9D-01, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.762724 2 N d 0 54 0.759844 2 N d 2
25 0.691470 1 O d 0 53 -0.658227 2 N d 1
50 0.650391 2 N d -2 77 0.651596 3 O d -2
66 0.617424 3 O py 12 -0.572099 1 O py
80 -0.498963 3 O d 1 67 0.412283 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.261204D+00
MO Center= 2.9D-01, 3.0D-01, -5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.995177 4 O s 37 -1.269027 2 N s
14 -0.975827 1 O s 188 -0.940939 7 Cl pz
95 0.888511 4 O s 185 0.864830 7 Cl pz
223 -0.848867 8 Cl pz 118 -0.797474 5 C s
220 0.764481 8 Cl pz 92 -0.734784 4 O px
Vector 156 Occ=0.000000D+00 E= 2.267239D+00
MO Center= 4.2D-01, 4.4D-02, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.323743 5 C s 91 -4.084827 4 O s
157 -3.887972 6 Cl s 192 -3.890468 7 Cl s
37 3.306592 2 N s 123 -2.574105 5 C px
95 -2.332806 4 O s 118 2.034127 5 C s
92 1.615251 4 O px 121 1.557541 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279615D+00
MO Center= 5.9D-01, 4.1D-01, -8.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.717616 6 Cl px 222 -0.687404 8 Cl py
186 -0.663131 7 Cl px 148 -0.642492 6 Cl px
219 0.631869 8 Cl py 183 0.598549 7 Cl px
223 -0.460470 8 Cl pz 220 0.423269 8 Cl pz
231 0.361526 8 Cl d -2 165 0.358740 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.306129D+00
MO Center= -2.1D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.236788 5 C s 37 2.635724 2 N s
227 -2.545892 8 Cl s 91 -2.110179 4 O s
123 1.821829 5 C px 64 -1.621201 3 O s
118 1.136405 5 C s 125 -0.979286 5 C pz
186 0.851042 7 Cl px 10 -0.798650 1 O s
Vector 159 Occ=0.000000D+00 E= 2.344777D+00
MO Center= 7.0D-01, 4.3D-01, -8.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.604862 8 Cl d 0 199 0.427521 7 Cl d 1
238 -0.400972 8 Cl d 0 164 -0.387173 6 Cl d 1
192 -0.345995 7 Cl s 235 0.346742 8 Cl d 2
157 0.334332 6 Cl s 196 0.291604 7 Cl d -2
232 0.285865 8 Cl d -1 153 0.275872 6 Cl pz
Vector 160 Occ=0.000000D+00 E= 2.348834D+00
MO Center= -2.8D-01, 5.9D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.986095 6 Cl pz 187 0.940702 7 Cl py
150 -0.786783 6 Cl pz 120 0.773280 5 C py
184 -0.736259 7 Cl py 121 0.521225 5 C pz
141 0.506740 6 Cl s 176 -0.506702 7 Cl s
161 0.447963 6 Cl d -2 156 -0.443240 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.355027D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.433917 5 C s 123 -1.522289 5 C px
157 -1.469324 6 Cl s 192 -1.468274 7 Cl s
64 -1.163761 3 O s 37 0.993428 2 N s
227 0.867853 8 Cl s 232 -0.711191 8 Cl d -1
65 -0.591918 3 O px 38 -0.560879 2 N px
Vector 162 Occ=0.000000D+00 E= 2.366590D+00
MO Center= 2.7D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.620292 5 C s 227 -1.128146 8 Cl s
38 -1.096828 2 N px 64 -0.981403 3 O s
94 0.897343 4 O pz 95 -0.871993 4 O s
188 -0.816823 7 Cl pz 152 0.762329 6 Cl py
192 -0.746683 7 Cl s 157 -0.739290 6 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368730D+00
MO Center= -8.9D-02, 5.2D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.088421 6 Cl pz 157 -1.054870 6 Cl s
192 1.045636 7 Cl s 187 1.035638 7 Cl py
150 -0.837481 6 Cl pz 184 -0.762616 7 Cl py
124 -0.755499 5 C py 120 0.625660 5 C py
141 0.545322 6 Cl s 176 -0.544449 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382708D+00
MO Center= 3.4D-02, 1.3D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.736587 5 C s 41 -2.165645 2 N s
64 2.138285 3 O s 37 -2.032963 2 N s
192 -1.955079 7 Cl s 157 -1.944562 6 Cl s
123 -1.600229 5 C px 38 1.480460 2 N px
10 1.309810 1 O s 95 -1.221152 4 O s
Vector 165 Occ=0.000000D+00 E= 2.408576D+00
MO Center= 2.8D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.092536 6 Cl s 192 -1.065009 7 Cl s
124 0.894717 5 C py 188 -0.762001 7 Cl pz
152 -0.727973 6 Cl py 151 -0.622123 6 Cl px
125 0.600165 5 C pz 185 0.594267 7 Cl pz
149 0.535794 6 Cl py 141 -0.495393 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.441230D+00
MO Center= -2.4D-01, 2.1D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.106923 5 C s 157 -6.642132 6 Cl s
192 -6.645047 7 Cl s 123 -5.601009 5 C px
41 -5.214971 2 N s 37 4.214136 2 N s
64 -2.809674 3 O s 227 2.313454 8 Cl s
95 -2.198252 4 O s 91 -1.732211 4 O s
Vector 167 Occ=0.000000D+00 E= 2.464110D+00
MO Center= 3.9D-01, 3.3D-01, -6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.986697 8 Cl s 123 -4.011821 5 C px
41 -3.230782 2 N s 91 -2.520763 4 O s
95 -1.886148 4 O s 118 1.783085 5 C s
125 1.741084 5 C pz 10 1.237028 1 O s
40 -1.216673 2 N pz 68 1.100911 3 O s
Vector 168 Occ=0.000000D+00 E= 2.485397D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.613364 5 C d 0 163 -0.589378 6 Cl d 0
222 0.579332 8 Cl py 151 -0.574764 6 Cl px
168 0.568133 6 Cl d 0 197 -0.554630 7 Cl d -1
202 0.549362 7 Cl d -1 186 0.505687 7 Cl px
124 -0.483882 5 C py 219 -0.453325 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.493086D+00
MO Center= -2.8D-01, -1.8D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.219586 5 C s 10 -3.477690 1 O s
68 3.366253 3 O s 64 3.008131 3 O s
38 2.622745 2 N px 14 -2.394344 1 O s
41 -2.303112 2 N s 157 -2.063681 6 Cl s
192 -2.062011 7 Cl s 40 2.015112 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.513945D+00
MO Center= -4.2D-01, -3.6D-01, 6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.610407 2 N s 122 5.092414 5 C s
10 -4.402363 1 O s 64 -4.049451 3 O s
65 -2.406436 3 O px 13 2.272973 1 O pz
123 -1.972215 5 C px 157 -1.868510 6 Cl s
192 -1.867351 7 Cl s 41 -1.786856 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529419D+00
MO Center= 4.9D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.528350 8 Cl d -2 165 0.499477 6 Cl d 2
189 0.482438 7 Cl px 236 0.444616 8 Cl d -2
154 -0.421740 6 Cl px 196 0.417976 7 Cl d -2
170 -0.408311 6 Cl d 2 225 -0.405004 8 Cl py
186 -0.391027 7 Cl px 234 0.364616 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552113D+00
MO Center= 9.7D-01, 1.1D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.888404 2 N s 10 -2.896453 1 O s
227 -2.460472 8 Cl s 38 1.829364 2 N px
123 1.499289 5 C px 157 1.496526 6 Cl s
192 1.494784 7 Cl s 13 1.242833 1 O pz
92 0.961082 4 O px 122 -0.918173 5 C s
Vector 173 Occ=0.000000D+00 E= 2.557633D+00
MO Center= -1.8D-01, 5.9D-01, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.706587 6 Cl s 192 -1.714393 7 Cl s
124 0.759623 5 C py 190 0.731226 7 Cl py
167 0.560762 6 Cl d -1 155 0.552771 6 Cl py
162 -0.551551 6 Cl d -1 205 0.553934 7 Cl d 2
125 0.510841 5 C pz 200 -0.503239 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.569348D+00
MO Center= 6.9D-01, 2.0D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.492365 2 N s 227 2.927479 8 Cl s
10 -2.855786 1 O s 123 -2.313889 5 C px
157 -1.463171 6 Cl s 192 -1.457767 7 Cl s
14 -1.431004 1 O s 13 1.393091 1 O pz
40 1.161157 2 N pz 95 -1.098762 4 O s
Vector 175 Occ=0.000000D+00 E= 2.621980D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.799345 5 C s 64 4.466298 3 O s
10 -3.626056 1 O s 68 2.965383 3 O s
65 2.892431 3 O px 38 2.818198 2 N px
40 2.785879 2 N pz 14 -2.537932 1 O s
39 -2.446684 2 N py 157 2.018698 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.643103D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.699081 5 C py 121 1.821845 5 C pz
141 1.582912 6 Cl s 176 -1.580695 7 Cl s
116 -0.772854 5 C py 187 0.723956 7 Cl py
151 0.643106 6 Cl px 112 0.582637 5 C py
119 0.556978 5 C px 157 0.542427 6 Cl s
Vector 177 Occ=0.000000D+00 E= 2.658963D+00
MO Center= -2.1D-01, 1.6D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.719380 5 C s 157 -2.991534 6 Cl s
192 -2.988695 7 Cl s 41 -2.833472 2 N s
118 2.570147 5 C s 64 -2.340746 3 O s
123 -2.081474 5 C px 121 1.941642 5 C pz
38 -1.739514 2 N px 91 -1.678138 4 O s
Vector 178 Occ=0.000000D+00 E= 2.704505D+00
MO Center= -6.7D-01, -5.3D-01, 9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.348817 5 C s 227 -2.186366 8 Cl s
68 -1.744626 3 O s 37 -1.695673 2 N s
10 1.451570 1 O s 121 1.401442 5 C pz
42 -1.386660 2 N px 53 -1.387429 2 N d 1
11 -1.225939 1 O px 157 -1.217143 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.797810D+00
MO Center= 6.8D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.416995 5 C s 119 -3.821186 5 C px
211 2.398695 8 Cl s 157 -1.499150 6 Cl s
192 -1.500286 7 Cl s 121 1.397884 5 C pz
221 -1.337050 8 Cl px 227 -1.321161 8 Cl s
115 1.176705 5 C px 91 -1.065018 4 O s
Vector 180 Occ=0.000000D+00 E= 2.936453D+00
MO Center= 1.7D-01, 2.2D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.758835 5 C s 91 -3.520007 4 O s
37 2.437380 2 N s 141 -2.048742 6 Cl s
176 -2.048506 7 Cl s 94 1.771544 4 O pz
95 -1.747295 4 O s 64 -1.633501 3 O s
68 -1.498377 3 O s 187 1.413068 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.257613D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.817219 6 Cl s 176 -2.805258 7 Cl s
120 2.468923 5 C py 187 1.939906 7 Cl py
121 1.707140 5 C pz 153 1.500741 6 Cl pz
116 1.457561 5 C py 151 1.328184 6 Cl px
117 1.008835 5 C pz 131 -0.915736 5 C d -2
Vector 182 Occ=0.000000D+00 E= 3.258736D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.628552 5 C s 91 -4.563188 4 O s
121 3.139127 5 C pz 95 -2.986964 4 O s
227 -2.160383 8 Cl s 94 2.031314 4 O pz
120 -1.972754 5 C py 211 1.948429 8 Cl s
117 1.912602 5 C pz 118 1.845120 5 C s
Vector 183 Occ=0.000000D+00 E= 3.333598D+00
MO Center= 3.9D-01, 1.9D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.359760 5 C px 211 -3.086712 8 Cl s
141 2.137938 6 Cl s 176 2.136079 7 Cl s
221 2.075416 8 Cl px 122 -1.778976 5 C s
115 1.641405 5 C px 187 -1.499908 7 Cl py
153 1.207330 6 Cl pz 91 -1.175503 4 O s
Vector 184 Occ=0.000000D+00 E= 3.406156D+00
MO Center= 3.1D-01, 1.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.885271 5 C d 0 128 -0.780172 5 C d 0
131 -0.728615 5 C d -2 126 0.677126 5 C d -2
132 0.507643 5 C d -1 127 -0.452640 5 C d -1
93 -0.370189 4 O py 222 0.299932 8 Cl py
168 0.294599 6 Cl d 0 134 0.281457 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.448558D+00
MO Center= 2.7D-01, 1.9D-01, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.920469 1 O s 129 0.882112 5 C d 1
134 -0.761895 5 C d 1 131 -0.741774 5 C d -2
40 -0.700440 2 N pz 119 0.697312 5 C px
38 -0.689714 2 N px 126 0.667188 5 C d -2
91 -0.661350 4 O s 39 0.611621 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473863D+00
MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.595629 5 C d -2 130 0.578174 5 C d 2
129 -0.551113 5 C d 1 128 0.514676 5 C d 0
135 -0.462472 5 C d 2 133 -0.446368 5 C d 0
116 -0.429863 5 C py 131 -0.425837 5 C d -2
134 0.414598 5 C d 1 184 0.334643 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.520525D+00
MO Center= 3.7D-01, 1.4D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.665577 5 C s 41 -1.175665 2 N s
135 -0.988168 5 C d 2 130 0.967638 5 C d 2
119 -0.962517 5 C px 132 0.673424 5 C d -1
92 0.656541 4 O px 38 0.642798 2 N px
211 0.626742 8 Cl s 94 -0.589635 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619119D+00
MO Center= 3.7D-01, -6.3D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.818582 4 O s 94 -1.660199 4 O pz
117 -1.534415 5 C pz 41 -1.364077 2 N s
93 1.157600 4 O py 116 1.027530 5 C py
95 0.985419 4 O s 37 -0.979261 2 N s
118 -0.871247 5 C s 127 0.874189 5 C d -1
Vector 189 Occ=0.000000D+00 E= 3.680313D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.365194 2 N py 31 -1.025217 2 N py
36 0.916669 2 N pz 124 -0.891795 5 C py
192 0.739028 7 Cl s 157 -0.728995 6 Cl s
32 -0.688464 2 N pz 39 -0.670738 2 N py
125 -0.599402 5 C pz 40 -0.450465 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.146583D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.268839 5 C s 91 -1.996096 4 O s
34 1.755747 2 N px 64 1.575424 3 O s
92 1.459533 4 O px 96 -1.171678 4 O px
227 -1.091534 8 Cl s 30 -1.034189 2 N px
36 -1.009270 2 N pz 123 0.938466 5 C px
Vector 191 Occ=0.000000D+00 E= 4.349753D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.119462 5 C s 157 -1.901330 6 Cl s
192 -1.903639 7 Cl s 123 -1.618190 5 C px
36 -1.540195 2 N pz 10 1.466856 1 O s
64 -1.452328 3 O s 14 1.339264 1 O s
68 -1.344373 3 O s 35 1.281901 2 N py
Vector 192 Occ=0.000000D+00 E= 4.608509D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.309264 2 N s 10 -1.382946 1 O s
95 1.327146 4 O s 227 -1.265276 8 Cl s
64 -1.146768 3 O s 123 1.066185 5 C px
51 -0.954773 2 N d -1 41 -0.846118 2 N s
42 -0.787822 2 N px 46 0.740992 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.618070D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.832183 2 N d 0 52 -0.687719 2 N d 0
49 0.544259 2 N d 2 54 -0.490474 2 N d 2
8 0.415377 1 O py 120 -0.378072 5 C py
46 0.369525 2 N d -1 176 0.315976 7 Cl s
141 -0.314333 6 Cl s 4 -0.298487 1 O py
Vector 194 Occ=0.000000D+00 E= 4.655485D+00
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.885082 2 N d -2 50 -0.675881 2 N d -2
48 -0.548907 2 N d 1 53 0.439563 2 N d 1
157 -0.389263 6 Cl s 192 0.389720 7 Cl s
120 -0.350234 5 C py 62 -0.339118 3 O py
47 -0.267964 2 N d 0 93 0.261784 4 O py
Vector 195 Occ=0.000000D+00 E= 4.825978D+00
MO Center= -8.9D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.649472 5 C s 14 1.303157 1 O s
227 -1.266528 8 Cl s 10 -1.255827 1 O s
68 -1.184587 3 O s 64 1.040608 3 O s
157 -1.028947 6 Cl s 192 -1.029739 7 Cl s
95 -0.986880 4 O s 52 0.817986 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.905758D+00
MO Center= -7.3D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.708967 2 N s 41 -1.359292 2 N s
91 -1.326963 4 O s 92 1.278861 4 O px
122 1.252541 5 C s 68 0.965975 3 O s
53 0.941739 2 N d 1 38 0.883938 2 N px
95 -0.830655 4 O s 48 -0.748938 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950192D+00
MO Center= -8.6D-01, -7.9D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.963501 5 C py 62 0.855337 3 O py
157 0.829210 6 Cl s 192 -0.831024 7 Cl s
58 -0.690455 3 O py 8 0.678105 1 O py
89 -0.676713 4 O py 125 0.646944 5 C pz
66 -0.632524 3 O py 63 0.574960 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.969590D+00
MO Center= -8.6D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.005996 1 O py 4 -0.821085 1 O py
157 -0.751655 6 Cl s 192 0.748257 7 Cl s
9 0.676547 1 O pz 12 -0.666086 1 O py
62 -0.626296 3 O py 124 -0.577755 5 C py
5 -0.552010 1 O pz 58 0.516095 3 O py
Vector 199 Occ=0.000000D+00 E= 5.018906D+00
MO Center= -1.3D-01, -6.0D-01, 9.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.300199 5 C py 89 -1.153951 4 O py
157 1.116591 6 Cl s 192 -1.119126 7 Cl s
93 0.963005 4 O py 85 0.890319 4 O py
125 0.873346 5 C pz 90 -0.774676 4 O pz
97 -0.735279 4 O py 62 -0.654733 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130374D+00
MO Center= -5.1D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.597383 3 O s 7 1.328915 1 O px
122 1.246006 5 C s 38 1.101792 2 N px
10 -1.024295 1 O s 3 -0.923907 1 O px
54 -0.824288 2 N d 2 52 0.759018 2 N d 0
40 0.717039 2 N pz 39 -0.706560 2 N py
Vector 201 Occ=0.000000D+00 E= 5.145055D+00
MO Center= -1.3D+00, -5.9D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.245238 5 C s 42 -1.938363 2 N px
157 -1.905290 6 Cl s 192 -1.904290 7 Cl s
227 -1.595237 8 Cl s 41 -1.444669 2 N s
68 -1.337772 3 O s 63 -1.121705 3 O pz
10 1.082789 1 O s 14 0.999349 1 O s
Vector 202 Occ=0.000000D+00 E= 5.278717D+00
MO Center= -2.1D-03, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.213478 5 C s 41 -1.665062 2 N s
91 1.650854 4 O s 157 -1.582812 6 Cl s
192 -1.582714 7 Cl s 64 -1.447606 3 O s
88 -1.284359 4 O px 37 1.118625 2 N s
38 -1.111381 2 N px 53 -1.063728 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.582071D+00
MO Center= 1.3D-01, -5.9D-01, 8.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.379059 4 O pz 95 1.031262 4 O s
10 -0.956480 1 O s 86 -0.933660 4 O pz
41 -0.868724 2 N s 53 -0.834449 2 N d 1
89 -0.791647 4 O py 40 0.702176 2 N pz
88 -0.654325 4 O px 117 0.558781 5 C pz
Vector 204 Occ=0.000000D+00 E= 5.899862D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.044592 2 N s 122 2.690975 5 C s
10 -2.242322 1 O s 64 -2.058374 3 O s
61 -1.253451 3 O px 41 -1.187450 2 N s
9 1.046513 1 O pz 95 -1.033477 4 O s
34 -0.810011 2 N px 57 0.767976 3 O px
Vector 205 Occ=0.000000D+00 E= 6.262236D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.554684 1 O s 64 -3.334577 3 O s
36 -1.740867 2 N pz 34 -1.659530 2 N px
38 -1.542555 2 N px 35 1.508475 2 N py
40 -1.416528 2 N pz 39 1.266806 2 N py
122 -1.273069 5 C s 9 -1.224948 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.642889D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.701723 1 O d -2 74 0.548388 3 O d 0
21 -0.463381 1 O d 1 23 -0.340818 1 O d -2
76 0.279483 3 O d 2 73 0.271047 3 O d -1
79 -0.260995 3 O d 0 22 0.229323 1 O d 2
26 0.223709 1 O d 1 72 -0.151951 3 O d -2
Vector 207 Occ=0.000000D+00 E= 6.656498D+00
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.531646 3 O d 0 72 -0.488307 3 O d -2
18 -0.455163 1 O d -2 157 0.424748 6 Cl s
192 -0.420190 7 Cl s 99 -0.352565 4 O d -2
73 0.312604 3 O d -1 20 0.306486 1 O d 0
124 0.304939 5 C py 79 -0.267067 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.720181D+00
MO Center= -6.2D-01, -1.5D+00, 2.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.686860 5 C s 64 -1.382078 3 O s
10 1.275950 1 O s 41 -1.152238 2 N s
38 -0.922502 2 N px 22 0.853068 1 O d 2
40 -0.830342 2 N pz 123 -0.810644 5 C px
157 -0.789432 6 Cl s 192 -0.789868 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.745915D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.193393 5 C s 157 -1.951562 6 Cl s
192 -1.952064 7 Cl s 123 -1.837522 5 C px
41 -1.770964 2 N s 10 -0.882513 1 O s
73 -0.821931 3 O d -1 37 0.799174 2 N s
227 0.774467 8 Cl s 91 -0.757164 4 O s
Vector 210 Occ=0.000000D+00 E= 6.819329D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.535362 4 O d -2 120 -0.470456 5 C py
102 -0.423246 4 O d 1 20 0.412980 1 O d 0
141 -0.370562 6 Cl s 176 0.371430 7 Cl s
103 0.345410 4 O d 2 76 0.331681 3 O d 2
104 -0.330167 4 O d -2 72 0.315172 3 O d -2
Vector 211 Occ=0.000000D+00 E= 6.857038D+00
MO Center= -3.4D-01, -6.8D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.624975 4 O d -2 72 -0.487266 3 O d -2
101 -0.437412 4 O d 0 104 -0.393147 4 O d -2
77 0.332994 3 O d -2 102 -0.325243 4 O d 1
75 0.305359 3 O d 1 20 -0.302295 1 O d 0
100 -0.289731 4 O d -1 106 0.286419 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.871390D+00
MO Center= -4.9D-01, -7.1D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.918290 5 C s 95 -1.553833 4 O s
157 -1.234191 6 Cl s 192 -1.231468 7 Cl s
123 -1.007273 5 C px 37 0.859816 2 N s
118 0.762135 5 C s 91 -0.679271 4 O s
41 -0.659218 2 N s 10 -0.617868 1 O s
Vector 213 Occ=0.000000D+00 E= 6.888766D+00
MO Center= -8.9D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668849 1 O d 0 22 0.497691 1 O d 2
25 -0.476548 1 O d 0 39 -0.404141 2 N py
192 0.369363 7 Cl s 157 -0.362207 6 Cl s
27 -0.353210 1 O d 2 76 -0.331711 3 O d 2
124 -0.330821 5 C py 74 -0.324253 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969860D+00
MO Center= -5.8D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.776069 4 O d 0 120 -0.568254 5 C py
106 -0.552326 4 O d 0 103 0.500641 4 O d 2
121 -0.381086 5 C pz 72 -0.368538 3 O d -2
108 -0.353097 4 O d 2 100 0.348865 4 O d -1
141 -0.332367 6 Cl s 176 0.332311 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.997085D+00
MO Center= -3.1D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.791130 5 C s 95 -1.372865 4 O s
157 -1.157795 6 Cl s 192 -1.157805 7 Cl s
64 -0.895317 3 O s 123 -0.799611 5 C px
118 0.695031 5 C s 38 -0.653772 2 N px
91 -0.650152 4 O s 10 0.615284 1 O s
Vector 216 Occ=0.000000D+00 E= 7.072622D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.680521 5 C s 37 2.296433 2 N s
95 -2.307230 4 O s 157 -1.739164 6 Cl s
192 -1.741050 7 Cl s 118 1.709357 5 C s
91 -1.540937 4 O s 123 -1.010737 5 C px
121 0.816578 5 C pz 38 0.734141 2 N px
Vector 217 Occ=0.000000D+00 E= 7.192149D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.273802 2 N s 14 -2.874545 1 O s
10 -2.142905 1 O s 122 -1.408172 5 C s
40 1.354685 2 N pz 13 1.306441 1 O pz
64 -1.153056 3 O s 12 -1.005629 1 O py
44 1.003187 2 N pz 41 0.945615 2 N s
Vector 218 Occ=0.000000D+00 E= 7.200304D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.467425 3 O s 122 -2.733706 5 C s
37 -2.482571 2 N s 64 2.212181 3 O s
14 -1.980268 1 O s 38 1.884011 2 N px
65 1.559966 3 O px 157 1.163152 6 Cl s
192 1.162631 7 Cl s 42 1.138676 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278496D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.473697 5 C s 37 1.421940 2 N s
91 -1.381959 4 O s 122 1.116414 5 C s
14 -1.031613 1 O s 95 -1.004500 4 O s
123 -0.893096 5 C px 119 0.743906 5 C px
10 -0.717749 1 O s 68 0.714248 3 O s
Vector 220 Occ=0.000000D+00 E= 7.410571D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.620045 5 C s 94 1.527231 4 O pz
37 -1.393945 2 N s 41 1.315380 2 N s
95 -1.089394 4 O s 93 -0.885531 4 O py
121 0.773222 5 C pz 107 0.737375 4 O d 1
108 0.719160 4 O d 2 102 -0.697434 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.744900D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.265013 6 Cl s 174 -2.263715 7 Cl s
138 -1.894319 6 Cl s 173 1.893232 7 Cl s
140 -1.481928 6 Cl s 175 1.481088 7 Cl s
157 -1.405827 6 Cl s 192 1.404920 7 Cl s
141 1.308147 6 Cl s 176 -1.307477 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.760828D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.210139 8 Cl s 227 -2.988103 8 Cl s
123 2.829484 5 C px 208 -2.679625 8 Cl s
122 -2.549460 5 C s 157 2.217617 6 Cl s
192 2.218457 7 Cl s 210 -2.131621 8 Cl s
211 1.945994 8 Cl s 41 1.518867 2 N s
Vector 223 Occ=0.000000D+00 E= 9.778718D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.129116 5 C s 41 -2.780754 2 N s
123 -2.596974 5 C px 139 -2.278043 6 Cl s
174 -2.279349 7 Cl s 157 -2.261480 6 Cl s
192 -2.261306 7 Cl s 138 1.896996 6 Cl s
173 1.898085 7 Cl s 141 -1.598749 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350899D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.213571 5 C s 109 2.029124 5 C s
122 1.433136 5 C s 114 0.736728 5 C s
118 -0.598010 5 C s 157 -0.562296 6 Cl s
192 -0.562165 7 Cl s 91 -0.556785 4 O s
94 0.360507 4 O pz 41 -0.349348 2 N s
Vector 225 Occ=0.000000D+00 E= 2.583468D+01
MO Center= -3.7D-01, 6.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.249995 6 Cl py 143 2.229053 6 Cl py
182 1.898783 7 Cl pz 179 1.881113 7 Cl pz
149 -1.587369 6 Cl py 180 1.375342 7 Cl px
177 1.362541 7 Cl px 185 -1.339602 7 Cl pz
183 -0.970167 7 Cl px 152 0.841773 6 Cl py
Vector 226 Occ=0.000000D+00 E= 2.584667D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.343731 8 Cl py 213 2.322255 8 Cl py
219 -1.655366 8 Cl py 217 1.572476 8 Cl pz
214 1.558067 8 Cl pz 180 -1.250723 7 Cl px
177 -1.239150 7 Cl px 145 1.206969 6 Cl px
142 1.195799 6 Cl px 220 -1.110632 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589275D+01
MO Center= 1.1D+00, 4.0D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.829267 8 Cl pz 214 -1.813273 8 Cl pz
122 1.757062 5 C s 180 -1.503142 7 Cl px
177 -1.489900 7 Cl px 216 1.497266 8 Cl py
213 1.484203 8 Cl py 145 -1.430095 6 Cl px
142 -1.417510 6 Cl px 215 -1.321274 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600560D+01
MO Center= -2.3D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.687258 5 C s 182 -2.198005 7 Cl pz
179 -2.181098 7 Cl pz 146 1.631763 6 Cl py
143 1.619308 6 Cl py 185 1.571757 7 Cl pz
147 -1.550143 6 Cl pz 144 -1.537985 6 Cl pz
149 -1.168179 6 Cl py 157 -1.158694 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607143D+01
MO Center= 1.5D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.677123 6 Cl pz 144 1.665327 6 Cl pz
182 -1.431743 7 Cl pz 179 -1.421686 7 Cl pz
216 1.404689 8 Cl py 213 1.394932 8 Cl py
180 1.240020 7 Cl px 177 1.231308 7 Cl px
150 -1.206587 6 Cl pz 145 -1.160528 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607547D+01
MO Center= 4.3D-01, 5.0D-01, -8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.753008 7 Cl px 177 1.740775 7 Cl px
217 -1.713769 8 Cl pz 214 -1.702026 8 Cl pz
145 1.451106 6 Cl px 142 1.441023 6 Cl px
146 -1.317790 6 Cl py 143 -1.308576 6 Cl py
183 -1.262195 7 Cl px 220 1.236409 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.709476D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.250978 7 Cl py 181 2.244970 7 Cl py
184 -1.763685 7 Cl py 144 1.726539 6 Cl pz
147 1.721960 6 Cl pz 142 1.632655 6 Cl px
145 1.628466 6 Cl px 150 -1.352295 6 Cl pz
187 1.343999 7 Cl py 148 -1.276163 6 Cl px
Vector 232 Occ=0.000000D+00 E= 2.730875D+01
MO Center= 1.5D+00, 3.3D-01, -9.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.019277 8 Cl px 215 3.006418 8 Cl px
122 -2.735567 5 C s 227 2.519513 8 Cl s
218 -2.383478 8 Cl px 118 1.815467 5 C s
221 1.807259 8 Cl px 211 -1.502095 8 Cl s
123 -1.282187 5 C px 142 -0.981677 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746849D+01
MO Center= -6.6D-02, 5.8D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.443298 5 C s 157 -2.314648 6 Cl s
192 -2.314485 7 Cl s 178 -2.295110 7 Cl py
181 -2.282726 7 Cl py 123 -2.005653 5 C px
144 1.871344 6 Cl pz 147 1.861376 6 Cl pz
184 1.824544 7 Cl py 119 1.738114 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545474D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302954 2 N s 28 2.151201 2 N s
64 -0.580735 3 O s 33 0.566456 2 N s
10 -0.509782 1 O s 37 0.400123 2 N s
41 -0.390326 2 N s 38 -0.272541 2 N px
65 -0.257668 3 O px 13 0.215075 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986185D+01
MO Center= -9.4D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.851832 1 O s 1 1.773463 1 O s
56 -1.368335 3 O s 55 1.310313 3 O s
122 0.960673 5 C s 41 -0.724952 2 N s
83 -0.455228 4 O s 10 -0.452082 1 O s
14 0.437706 1 O s 82 0.436013 4 O s
Vector 236 Occ=0.000000D+00 E= 4.988990D+01
MO Center= -2.1D-01, -5.9D-01, 9.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.957669 4 O s 82 1.873449 4 O s
56 1.226485 3 O s 55 -1.173673 3 O s
91 -0.806315 4 O s 118 0.480630 5 C s
2 -0.425031 1 O s 1 0.406797 1 O s
68 -0.399656 3 O s 37 0.346656 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993918D+01
MO Center= -7.8D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464100 3 O s 55 -1.399439 3 O s
2 -1.380672 1 O s 1 1.319777 1 O s
83 1.217169 4 O s 82 -1.163433 4 O s
91 0.516431 4 O s 64 0.511694 3 O s
14 0.463119 1 O s 68 -0.454159 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157417D+02
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.357175 6 Cl s 172 -1.356427 7 Cl s
136 -1.091012 6 Cl s 171 1.090410 7 Cl s
138 -1.031116 6 Cl s 173 1.030548 7 Cl s
139 0.706526 6 Cl s 174 -0.706137 7 Cl s
140 -0.336288 6 Cl s 175 0.336106 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157582D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.852279 8 Cl s 206 -1.488881 8 Cl s
208 -1.408309 8 Cl s 209 0.966573 8 Cl s
227 -0.611116 8 Cl s 123 0.480726 5 C px
210 -0.466226 8 Cl s 211 0.425146 8 Cl s
157 0.359222 6 Cl s 192 0.359577 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157923D+02
MO Center= -2.9D-01, 6.2D-01, -8.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.309767 6 Cl s 172 -1.310224 7 Cl s
122 1.254464 5 C s 136 1.052666 6 Cl s
171 1.053034 7 Cl s 138 0.996981 6 Cl s
173 0.997330 7 Cl s 123 -0.735473 5 C px
41 -0.688457 2 N s 139 -0.686388 6 Cl s
center of mass
--------------
x = 0.01344071 y = 0.01646558 z = -0.02868687
moments of inertia (a.u.)
------------------
1741.769593520582 -176.629032222925 356.075302187041
-176.629032222925 1899.985557361724 272.534909277464
356.075302187041 272.534909277464 1532.390282556120
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.037247 -0.101629 -0.101629 0.166011
1 0 1 0 0.065691 0.001899 0.001899 0.061894
1 0 0 1 -0.085893 0.031162 0.031162 -0.148217
2 2 0 0 -48.349724 -231.472857 -231.472857 414.595990
2 1 1 0 0.570326 -43.466893 -43.466893 87.504112
2 1 0 1 -0.404219 88.126104 88.126104 -176.656428
2 0 2 0 -47.941039 -192.486012 -192.486012 337.030986
2 0 1 1 1.397477 69.432765 69.432765 -137.468052
2 0 0 2 -48.842523 -285.034004 -285.034004 521.225486
Line search:
step= 1.00 grad=-7.8D-07 hess= 4.4D-07 energy= -1699.141849 mode=accept
new step= 1.00 predicted energy= -1699.141849
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.53046920 -1.57307944 2.50453454
2 N 7.0000 -0.82374200 -0.89272344 1.58165502
3 O 8.0000 -1.84066615 -0.42421980 1.19273329
4 O 8.0000 0.45147885 -0.60298934 0.76070556
5 C 6.0000 0.34919938 0.17784245 -0.37134555
6 Cl 17.0000 -0.70258476 -0.55675636 -1.63282045
7 Cl 17.0000 -0.20929455 1.85102725 -0.01673426
8 Cl 17.0000 2.03635571 0.23614505 -0.97313541
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 654.8899159122
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1660105369 0.0618939684 -0.1482173179
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 908.1
Time prior to 1st pass: 908.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418494556 -2.35D+03 2.89D-06 1.08D-07 916.3
d= 0,ls=0.0,diis 2 -1699.1418493775 7.81D-08 1.92D-06 9.48D-07 924.6
Total DFT energy = -1699.141849377519
One electron energy = -3645.007179611963
Coulomb energy = 1413.668591942861
Exchange-Corr. energy = -122.693177620647
Nuclear repulsion energy = 654.889915912229
Numeric. integr. density = 88.000001603625
Total iterative time = 16.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015934D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.654067 7 Cl s 171 0.411605 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.654067 6 Cl s 136 0.411605 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924745D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551282 3 O s 56 0.469701 3 O s
Vector 5 Occ=2.000000D+00 E=-1.924666D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551301 4 O s 83 0.469693 4 O s
Vector 6 Occ=2.000000D+00 E=-1.924413D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551286 1 O s 2 0.469712 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465568D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557537 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043227D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563357 5 C s 110 0.463508 5 C s
Vector 9 Occ=2.000000D+00 E=-9.507635D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610145 8 Cl s 208 0.497732 8 Cl s
207 -0.326969 8 Cl s 206 -0.121798 8 Cl s
210 0.060531 8 Cl s 227 0.045353 8 Cl s
123 -0.042125 5 C px 122 0.036403 5 C s
157 -0.032863 6 Cl s 192 -0.032870 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503279D+00
MO Center= -2.1D-01, 1.8D+00, -1.8D-02, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.609958 7 Cl s 173 0.497567 7 Cl s
172 -0.326866 7 Cl s 171 -0.121760 7 Cl s
175 0.060715 7 Cl s 122 0.049676 5 C s
157 -0.036516 6 Cl s 176 -0.030937 7 Cl s
41 -0.028130 2 N s 123 -0.027272 5 C px
Vector 11 Occ=2.000000D+00 E=-9.503267D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.609963 6 Cl s 138 0.497565 6 Cl s
137 -0.326866 6 Cl s 136 -0.121760 6 Cl s
140 0.060686 6 Cl s 122 0.047251 5 C s
192 -0.036221 7 Cl s 141 -0.030830 6 Cl s
41 -0.026773 2 N s
Vector 12 Occ=2.000000D+00 E=-7.273257D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.159783 8 Cl px 214 -0.417493 8 Cl pz
215 0.313636 8 Cl px 217 -0.112903 8 Cl pz
218 0.050023 8 Cl px 213 0.042660 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.268649D+00
MO Center= -2.1D-01, 1.9D+00, -1.8D-02, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.148339 7 Cl py 177 -0.365732 7 Cl px
181 0.310537 7 Cl py 179 0.259985 7 Cl pz
180 -0.098902 7 Cl px 182 0.070305 7 Cl pz
184 0.049531 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.268637D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.862435 6 Cl pz 142 0.708329 6 Cl px
143 0.523937 6 Cl py 147 0.233223 6 Cl pz
145 0.191548 6 Cl px 146 0.141684 6 Cl py
150 0.037197 6 Cl pz 178 -0.032020 7 Cl py
148 0.030557 6 Cl px
Vector 15 Occ=2.000000D+00 E=-7.261890D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.942336 8 Cl pz 213 -0.708014 8 Cl py
212 0.365254 8 Cl px 217 0.254734 8 Cl pz
216 -0.191391 8 Cl py 215 0.098734 8 Cl px
220 0.039785 8 Cl pz 219 -0.029895 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.261663D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009752 8 Cl py 214 0.678405 8 Cl pz
216 0.272954 8 Cl py 212 0.207068 8 Cl px
217 0.183385 8 Cl pz 215 0.055974 8 Cl px
219 0.042625 8 Cl py 220 0.028638 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.257624D+00
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.159489 7 Cl pz 178 -0.341368 7 Cl py
182 0.313433 7 Cl pz 177 -0.247605 7 Cl px
181 -0.092280 7 Cl py 180 -0.066933 7 Cl px
185 0.048991 7 Cl pz
Vector 18 Occ=2.000000D+00 E=-7.257612D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.859458 6 Cl py 144 -0.811870 6 Cl pz
142 0.352780 6 Cl px 146 0.232328 6 Cl py
147 -0.219466 6 Cl pz 145 0.095364 6 Cl px
149 0.036317 6 Cl py 150 -0.034297 6 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.257445D+00
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.152010 7 Cl px 179 0.331904 7 Cl pz
180 0.311411 7 Cl px 178 0.291762 7 Cl py
182 0.089719 7 Cl pz 181 0.078869 7 Cl py
183 0.048653 7 Cl px
Vector 20 Occ=2.000000D+00 E=-7.257433D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.946270 6 Cl px 143 -0.713253 6 Cl py
144 -0.343883 6 Cl pz 145 0.255795 6 Cl px
146 -0.192806 6 Cl py 147 -0.092959 6 Cl pz
148 0.039964 6 Cl px 149 -0.030126 6 Cl py
Vector 21 Occ=2.000000D+00 E=-1.340466D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420641 2 N s 60 0.266804 3 O s
6 0.263570 1 O s 10 0.177403 1 O s
64 0.175678 3 O s 29 -0.146685 2 N s
37 0.116555 2 N s 41 0.114581 2 N s
87 0.096598 4 O s 91 0.096400 4 O s
Vector 22 Occ=2.000000D+00 E=-1.175865D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357351 1 O s 60 -0.355396 3 O s
64 -0.264337 3 O s 10 0.261946 1 O s
34 0.136439 2 N px 36 0.136354 2 N pz
2 -0.123374 1 O s 56 0.122898 3 O s
35 -0.119470 2 N py 30 0.098771 2 N px
Vector 23 Occ=2.000000D+00 E=-1.132379D+00
MO Center= 2.5D-01, -4.4D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.474377 4 O s 91 0.409326 4 O s
114 0.224828 5 C s 83 -0.165371 4 O s
82 -0.103334 4 O s 122 -0.099275 5 C s
60 -0.097080 3 O s 95 -0.093292 4 O s
6 -0.083685 1 O s 110 -0.080183 5 C s
Vector 24 Occ=2.000000D+00 E=-9.392451D-01
MO Center= 3.6D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.539612 5 C s 123 -0.290015 5 C px
157 -0.279075 6 Cl s 192 -0.279110 7 Cl s
210 -0.278805 8 Cl s 211 -0.266107 8 Cl s
140 -0.257788 6 Cl s 175 -0.257822 7 Cl s
141 -0.250395 6 Cl s 176 -0.250417 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.644273D-01
MO Center= 9.4D-01, 3.4D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.477021 8 Cl s 211 0.428540 8 Cl s
209 -0.311192 8 Cl s 140 -0.263592 6 Cl s
175 -0.264111 7 Cl s 141 -0.239723 6 Cl s
176 -0.240193 7 Cl s 139 0.172649 6 Cl s
174 0.172988 7 Cl s 208 -0.167966 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.613429D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.431304 6 Cl s 175 -0.430977 7 Cl s
141 0.391000 6 Cl s 176 -0.390706 7 Cl s
139 -0.281984 6 Cl s 174 0.281769 7 Cl s
138 -0.152326 6 Cl s 173 0.152210 7 Cl s
157 -0.105972 6 Cl s 192 0.106005 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.559831D-01
MO Center= -9.3D-02, -5.7D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.261085 2 N s 33 0.252177 2 N s
210 0.203748 8 Cl s 10 -0.198225 1 O s
6 -0.196707 1 O s 64 -0.193101 3 O s
211 0.193081 8 Cl s 122 -0.183030 5 C s
60 -0.166390 3 O s 90 0.165915 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.543668D-01
MO Center= -9.3D-01, -6.8D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312561 3 O s 60 0.281664 3 O s
33 -0.263611 2 N s 10 0.257037 1 O s
6 0.221552 1 O s 37 -0.190847 2 N s
114 -0.176944 5 C s 61 -0.131430 3 O px
34 0.123273 2 N px 118 -0.115905 5 C s
Vector 29 Occ=2.000000D+00 E=-6.258854D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277280 2 N py 36 0.186156 2 N pz
31 0.183423 2 N py 39 0.160836 2 N py
62 0.153829 3 O py 8 0.151468 1 O py
32 0.123142 2 N pz 66 0.111532 3 O py
40 0.107973 2 N pz 12 0.107075 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085698D-01
MO Center= -2.2D-01, -1.5D-01, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.492712 5 C s 114 -0.260433 5 C s
118 -0.237083 5 C s 141 0.204525 6 Cl s
176 0.204535 7 Cl s 140 0.190548 6 Cl s
175 0.190554 7 Cl s 87 0.169475 4 O s
91 0.165598 4 O s 10 -0.162021 1 O s
Vector 31 Occ=2.000000D+00 E=-5.953267D-01
MO Center= -1.0D+00, -8.2D-01, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.285361 1 O s 64 -0.277448 3 O s
6 0.212363 1 O s 60 -0.207390 3 O s
61 0.199317 3 O px 9 0.180871 1 O pz
34 -0.154840 2 N px 57 0.140518 3 O px
36 -0.133201 2 N pz 5 0.128142 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.301988D-01
MO Center= 8.3D-01, -1.1D-01, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.249864 8 Cl px 211 0.223218 8 Cl s
122 -0.181446 5 C s 115 -0.173530 5 C px
210 0.169170 8 Cl s 212 -0.166685 8 Cl px
117 0.154624 5 C pz 88 -0.144669 4 O px
91 -0.142834 4 O s 90 -0.131801 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.245790D-01
MO Center= -4.4D-02, 2.4D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207346 5 C py 187 -0.201961 7 Cl py
141 0.173153 6 Cl s 176 -0.173146 7 Cl s
151 -0.164491 6 Cl px 153 -0.159955 6 Cl pz
89 0.143795 4 O py 117 0.139213 5 C pz
140 0.137728 6 Cl s 175 -0.137725 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.862687D-01
MO Center= 6.1D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299621 5 C s 91 -0.210040 4 O s
123 -0.187476 5 C px 115 0.182303 5 C px
87 -0.177961 4 O s 221 -0.157930 8 Cl px
157 -0.151723 6 Cl s 192 -0.151754 7 Cl s
152 -0.143808 6 Cl py 187 0.142555 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.079842D-01
MO Center= 3.6D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.245225 4 O px 92 0.217970 4 O px
84 0.168420 4 O px 7 0.161175 1 O px
11 0.143196 1 O px 223 0.139947 8 Cl pz
61 0.138579 3 O px 221 0.130022 8 Cl px
186 -0.127668 7 Cl px 222 -0.120467 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.016633D-01
MO Center= -8.8D-01, -8.0D-01, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.253310 1 O py 62 -0.223200 3 O py
12 0.216655 1 O py 66 -0.194694 3 O py
4 0.173301 1 O py 9 0.170355 1 O pz
58 -0.153206 3 O py 63 -0.150034 3 O pz
13 0.145702 1 O pz 67 -0.130886 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.958328D-01
MO Center= 2.9D-02, -1.9D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.259585 4 O py 93 0.239005 4 O py
85 0.178957 4 O py 90 0.174309 4 O pz
94 0.160512 4 O pz 151 0.158798 6 Cl px
62 -0.149462 3 O py 222 -0.143503 8 Cl py
66 -0.127788 3 O py 186 -0.122826 7 Cl px
Vector 38 Occ=2.000000D+00 E=-3.857461D-01
MO Center= -8.2D-01, -8.0D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.321040 1 O px 11 0.276393 1 O px
3 0.221085 1 O px 63 0.216527 3 O pz
67 0.188072 3 O pz 59 0.150133 3 O pz
62 -0.130317 3 O py 186 0.126734 7 Cl px
151 0.109352 6 Cl px 66 -0.106796 3 O py
Vector 39 Occ=2.000000D+00 E=-3.722609D-01
MO Center= -1.9D-01, 3.7D-01, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.305074 7 Cl pz 152 -0.261259 6 Cl py
153 0.212277 6 Cl pz 179 -0.189910 7 Cl pz
191 0.186944 7 Cl pz 143 0.162694 6 Cl py
155 -0.162214 6 Cl py 122 0.156483 5 C s
185 0.143158 7 Cl pz 144 -0.132582 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.676297D-01
MO Center= 6.5D-01, 2.4D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288370 8 Cl py 153 0.246672 6 Cl pz
187 0.245919 7 Cl py 223 0.193606 8 Cl pz
225 0.182028 8 Cl py 213 -0.179351 8 Cl py
144 -0.156966 6 Cl pz 178 -0.157408 7 Cl py
156 0.140648 6 Cl pz 190 0.137958 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.577358D-01
MO Center= 2.0D-01, 1.0D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288334 8 Cl pz 186 -0.219793 7 Cl px
151 -0.200933 6 Cl px 214 -0.178827 8 Cl pz
222 -0.178346 8 Cl py 226 0.174739 8 Cl pz
63 0.160723 3 O pz 88 -0.149099 4 O px
67 0.144371 3 O pz 92 -0.140523 4 O px
Vector 42 Occ=2.000000D+00 E=-3.396871D-01
MO Center= 6.9D-01, 3.6D-01, -7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.263671 8 Cl pz 151 0.235041 6 Cl px
186 0.231909 7 Cl px 222 -0.222778 8 Cl py
221 0.221398 8 Cl px 226 0.177111 8 Cl pz
188 -0.171965 7 Cl pz 214 -0.162127 8 Cl pz
153 -0.160512 6 Cl pz 154 0.152618 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.374473D-01
MO Center= -1.6D-01, 4.7D-01, -6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.380805 7 Cl pz 152 0.336435 6 Cl py
191 0.250073 7 Cl pz 179 -0.233178 7 Cl pz
155 0.220182 6 Cl py 143 -0.205567 6 Cl py
153 -0.177288 6 Cl pz 185 0.176976 7 Cl pz
149 0.155884 6 Cl py 222 0.146981 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.264989D-01
MO Center= 3.2D-01, 5.0D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.335996 7 Cl px 222 -0.282329 8 Cl py
151 -0.277027 6 Cl px 189 0.229848 7 Cl px
177 -0.204716 7 Cl px 152 0.193871 6 Cl py
225 -0.192083 8 Cl py 154 -0.189311 6 Cl px
223 -0.189527 8 Cl pz 213 0.171595 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.168952D-01
MO Center= -9.6D-01, -9.1D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367614 2 N py 35 0.318010 2 N py
192 0.252477 7 Cl s 157 -0.248942 6 Cl s
40 0.246192 2 N pz 66 -0.245182 3 O py
12 -0.243178 1 O py 36 0.212827 2 N pz
8 -0.210415 1 O py 31 0.211200 2 N py
Vector 46 Occ=0.000000D+00 E=-8.725060D-02
MO Center= 1.4D-01, -4.6D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.079095 2 N s 227 -1.081305 8 Cl s
123 0.943541 5 C px 37 0.589707 2 N s
157 0.522706 6 Cl s 192 0.520304 7 Cl s
68 -0.385555 3 O s 228 0.308239 8 Cl px
91 -0.291426 4 O s 33 0.267638 2 N s
Vector 47 Occ=0.000000D+00 E=-7.163906D-02
MO Center= 1.5D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.385781 5 C s 157 -1.674477 6 Cl s
192 -1.674097 7 Cl s 227 -1.127867 8 Cl s
118 0.871108 5 C s 125 -0.581333 5 C pz
194 0.504924 7 Cl py 124 0.452855 5 C py
114 0.441625 5 C s 41 -0.411777 2 N s
Vector 48 Occ=0.000000D+00 E=-1.571744D-02
MO Center= -1.8D-01, 4.9D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.241857 7 Cl s 157 1.234835 6 Cl s
124 0.798447 5 C py 194 0.579616 7 Cl py
125 0.537150 5 C pz 120 0.472296 5 C py
160 0.458033 6 Cl pz 158 0.416085 6 Cl px
121 0.317864 5 C pz 190 0.317598 7 Cl py
Vector 49 Occ=0.000000D+00 E=-1.263406D-02
MO Center= 3.8D-01, 6.4D-02, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.577600 5 C s 123 -1.520083 5 C px
227 1.493887 8 Cl s 157 -1.477751 6 Cl s
192 -1.470694 7 Cl s 194 0.710670 7 Cl py
95 -0.650707 4 O s 160 -0.644791 6 Cl pz
14 -0.563721 1 O s 228 -0.541173 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.100583D-02
MO Center= 7.1D-01, 2.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.423871 8 Cl s 123 -3.573686 5 C px
122 -3.399579 5 C s 41 -2.686786 2 N s
228 -1.494827 8 Cl px 157 -1.104880 6 Cl s
192 -1.105034 7 Cl s 68 1.011216 3 O s
14 0.996952 1 O s 125 0.895447 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.726961D-02
MO Center= 3.7D-01, -2.4D-02, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.920604 2 N s 14 -2.274843 1 O s
122 1.355017 5 C s 192 -1.081293 7 Cl s
157 -1.068715 6 Cl s 44 1.021036 2 N pz
68 -0.858150 3 O s 125 -0.842423 5 C pz
228 -0.794860 8 Cl px 124 0.703613 5 C py
Vector 52 Occ=0.000000D+00 E= 3.838136D-02
MO Center= -4.9D-02, 3.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.913014 6 Cl s 192 -1.909364 7 Cl s
124 1.413660 5 C py 194 1.234310 7 Cl py
125 0.953305 5 C pz 160 0.891433 6 Cl pz
159 0.731657 6 Cl py 158 0.669369 6 Cl px
195 0.424771 7 Cl pz 190 -0.346606 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.367915D-02
MO Center= -5.2D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.923552 5 C s 123 -2.760350 5 C px
157 -2.674454 6 Cl s 192 -2.675628 7 Cl s
14 2.398078 1 O s 227 2.205063 8 Cl s
41 -1.640585 2 N s 44 -1.488821 2 N pz
68 -1.379163 3 O s 194 1.340104 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.059036D-02
MO Center= -8.8D-02, -1.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.704366 5 C s 125 -3.061228 5 C pz
124 2.044917 5 C py 157 -1.850282 6 Cl s
192 -1.846052 7 Cl s 227 -1.776951 8 Cl s
14 1.715220 1 O s 44 -1.421438 2 N pz
195 1.318460 7 Cl pz 159 -1.284755 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.416344D-02
MO Center= 3.9D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.989799 5 C py 192 -2.585461 7 Cl s
157 2.558629 6 Cl s 125 1.998174 5 C pz
229 -0.937724 8 Cl py 158 0.763021 6 Cl px
193 -0.755913 7 Cl px 230 -0.632714 8 Cl pz
123 0.601720 5 C px 195 0.498771 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.524178D-02
MO Center= 5.0D-01, 5.1D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.901735 5 C s 157 -3.365488 6 Cl s
192 -3.344299 7 Cl s 123 -2.804710 5 C px
68 -2.253078 3 O s 42 -1.869193 2 N px
41 1.387315 2 N s 95 1.078918 4 O s
124 0.928977 5 C py 159 -0.776155 6 Cl py
Vector 57 Occ=0.000000D+00 E= 8.390449D-02
MO Center= -1.1D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.296642 5 C px 68 -2.797829 3 O s
227 -2.473705 8 Cl s 42 -2.356107 2 N px
95 1.546889 4 O s 14 1.309025 1 O s
41 1.186599 2 N s 228 1.179289 8 Cl px
125 -1.083403 5 C pz 43 0.991046 2 N py
Vector 58 Occ=0.000000D+00 E= 9.107399D-02
MO Center= 4.6D-01, 3.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.997914 6 Cl s 192 -1.999588 7 Cl s
124 1.387597 5 C py 125 0.928986 5 C pz
229 0.569055 8 Cl py 154 0.547141 6 Cl px
190 0.504653 7 Cl py 120 0.461348 5 C py
225 -0.438329 8 Cl py 158 -0.434478 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.796374D-02
MO Center= 1.7D-01, 7.0D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.605573 5 C s 227 -8.082225 8 Cl s
41 7.504208 2 N s 125 -4.816694 5 C pz
123 4.327628 5 C px 124 2.347847 5 C py
157 -2.173671 6 Cl s 192 -2.174938 7 Cl s
95 -1.911841 4 O s 14 -1.772998 1 O s
Vector 60 Occ=0.000000D+00 E= 1.090993D-01
MO Center= 3.0D-01, 1.7D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.002958 5 C s 157 -10.808573 6 Cl s
192 -10.806442 7 Cl s 123 -7.968336 5 C px
41 -3.852965 2 N s 194 3.581867 7 Cl py
160 -3.073413 6 Cl pz 124 2.424266 5 C py
44 2.104555 2 N pz 159 -1.718893 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.185118D-01
MO Center= 3.3D-01, 1.7D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.173207 5 C s 227 -11.146845 8 Cl s
157 -9.613243 6 Cl s 192 -9.631390 7 Cl s
125 -5.297850 5 C pz 228 3.639048 8 Cl px
124 3.313226 5 C py 95 -3.170153 4 O s
42 2.680417 2 N px 158 -2.552947 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.189669D-01
MO Center= 7.2D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.889029 8 Cl py 124 1.731209 5 C py
157 1.477275 6 Cl s 192 -1.448006 7 Cl s
193 1.432757 7 Cl px 230 -1.266154 8 Cl pz
125 1.174494 5 C pz 158 -1.144351 6 Cl px
160 0.990996 6 Cl pz 194 0.774041 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.206122D-01
MO Center= -2.7D-01, 5.4D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.739658 5 C py 157 5.964820 6 Cl s
192 -5.968801 7 Cl s 125 4.530619 5 C pz
195 -1.890255 7 Cl pz 159 -1.690085 6 Cl py
160 1.517119 6 Cl pz 193 -1.381879 7 Cl px
123 1.370856 5 C px 158 1.274030 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.271612D-01
MO Center= -3.3D-01, -6.1D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.213187 5 C s 157 -10.256901 6 Cl s
192 -10.235888 7 Cl s 227 -7.291610 8 Cl s
68 -5.713444 3 O s 95 -4.045538 4 O s
14 3.859213 1 O s 44 -3.444725 2 N pz
123 -2.789164 5 C px 43 2.766157 2 N py
Vector 65 Occ=0.000000D+00 E= 1.360235D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.963597 6 Cl s 192 -5.991477 7 Cl s
124 4.788632 5 C py 125 3.206919 5 C pz
43 -1.720031 2 N py 158 1.668460 6 Cl px
194 1.651937 7 Cl py 193 -1.202856 7 Cl px
44 -1.163537 2 N pz 160 1.077256 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.458391D-01
MO Center= 3.2D-01, 1.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.073313 5 C s 157 -9.199205 6 Cl s
192 -9.191447 7 Cl s 227 -7.028391 8 Cl s
41 -4.189106 2 N s 42 -3.556055 2 N px
194 2.698547 7 Cl py 123 2.419905 5 C px
158 -2.318353 6 Cl px 68 -1.941928 3 O s
Vector 67 Occ=0.000000D+00 E= 1.611242D-01
MO Center= -1.1D+00, -3.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.204002 5 C px 227 -11.396036 8 Cl s
157 8.595416 6 Cl s 192 8.607839 7 Cl s
122 -7.963778 5 C s 125 -3.207714 5 C pz
95 2.972575 4 O s 160 2.909403 6 Cl pz
194 -2.845302 7 Cl py 41 2.734707 2 N s
Vector 68 Occ=0.000000D+00 E= 1.710879D-01
MO Center= -2.9D-01, 4.3D-02, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.420311 6 Cl s 192 -5.407873 7 Cl s
194 2.256867 7 Cl py 160 1.809465 6 Cl pz
124 1.314962 5 C py 158 1.152308 6 Cl px
159 0.927966 6 Cl py 125 0.893854 5 C pz
141 -0.756887 6 Cl s 176 0.755891 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.778188D-01
MO Center= 4.3D-01, -5.1D-03, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.265422 2 N s 122 -8.843792 5 C s
125 -5.959835 5 C pz 123 3.446204 5 C px
124 3.298455 5 C py 44 -1.795763 2 N pz
14 -1.750868 1 O s 230 1.732475 8 Cl pz
42 1.317311 2 N px 195 1.309934 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.950283D-01
MO Center= -3.1D-01, 1.2D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 35.875646 5 C s 227 -16.416888 8 Cl s
157 -9.969620 6 Cl s 192 -9.967741 7 Cl s
125 -7.043769 5 C pz 228 4.361881 8 Cl px
124 4.284992 5 C py 41 -2.674681 2 N s
123 2.148453 5 C px 159 -2.003859 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.236270D-01
MO Center= -4.4D-02, -2.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.524566 5 C s 123 -22.630958 5 C px
157 -18.536336 6 Cl s 192 -18.520566 7 Cl s
227 15.561858 8 Cl s 41 -11.031920 2 N s
194 4.674236 7 Cl py 68 4.017729 3 O s
160 -4.027410 6 Cl pz 44 3.335243 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.408510D-01
MO Center= -9.4D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.260355 6 Cl s 192 -7.286503 7 Cl s
124 4.086605 5 C py 125 2.748498 5 C pz
194 2.158358 7 Cl py 160 2.008196 6 Cl pz
16 -1.381143 1 O py 70 1.084406 3 O py
17 -0.929013 1 O pz 43 0.871436 2 N py
Vector 73 Occ=0.000000D+00 E= 2.473755D-01
MO Center= -3.2D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.200607 5 C s 157 -18.645147 6 Cl s
192 -18.624272 7 Cl s 123 -14.092106 5 C px
41 -7.555822 2 N s 194 4.745747 7 Cl py
227 4.258282 8 Cl s 160 -3.920394 6 Cl pz
42 3.185020 2 N px 124 2.713774 5 C py
Vector 74 Occ=0.000000D+00 E= 2.528729D-01
MO Center= -3.6D-01, -6.4D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.243423 5 C s 227 -12.547158 8 Cl s
41 -9.047342 2 N s 123 6.567283 5 C px
42 -5.248549 2 N px 14 4.422602 1 O s
192 -3.012445 7 Cl s 228 2.597729 8 Cl px
230 -2.121922 8 Cl pz 69 1.996274 3 O px
Vector 75 Occ=0.000000D+00 E= 2.530443D-01
MO Center= -5.6D-01, -6.4D-01, 9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.048754 6 Cl s 124 5.928475 5 C py
192 -5.368757 7 Cl s 122 -4.158086 5 C s
125 3.649522 5 C pz 227 3.115195 8 Cl s
43 -3.078081 2 N py 41 2.240239 2 N s
70 1.764390 3 O py 44 -1.682345 2 N pz
Vector 76 Occ=0.000000D+00 E= 2.621766D-01
MO Center= -3.7D-01, -8.3D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.683003 8 Cl s 123 -10.258453 5 C px
122 -7.583766 5 C s 125 5.419978 5 C pz
44 -4.290028 2 N pz 228 -3.001161 8 Cl px
43 2.912972 2 N py 14 2.722120 1 O s
68 -2.144197 3 O s 41 -2.102988 2 N s
Vector 77 Occ=0.000000D+00 E= 2.724580D-01
MO Center= -3.9D-01, -4.7D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.982342 8 Cl s 123 -11.556155 5 C px
41 -7.691992 2 N s 122 -6.414271 5 C s
95 3.301468 4 O s 228 -2.910908 8 Cl px
14 2.803968 1 O s 125 2.502742 5 C pz
157 -2.392966 6 Cl s 192 -2.373205 7 Cl s
Vector 78 Occ=0.000000D+00 E= 2.957988D-01
MO Center= 8.6D-02, -6.5D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.124667 5 C py 157 6.424996 6 Cl s
192 -6.435834 7 Cl s 125 4.785992 5 C pz
97 -2.913225 4 O py 43 2.855072 2 N py
98 -1.958806 4 O pz 44 1.913597 2 N pz
70 -1.524376 3 O py 123 1.446786 5 C px
Vector 79 Occ=0.000000D+00 E= 3.008888D-01
MO Center= 2.8D-01, -3.0D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.657215 5 C s 41 -20.669267 2 N s
157 -17.446719 6 Cl s 192 -17.452135 7 Cl s
123 -9.855696 5 C px 68 5.551884 3 O s
44 4.980515 2 N pz 96 -4.368687 4 O px
194 4.331598 7 Cl py 160 -3.430755 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.125472D-01
MO Center= -3.4D-01, -8.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.566969 5 C s 157 -11.359422 6 Cl s
192 -11.324339 7 Cl s 123 -5.391326 5 C px
68 -5.291085 3 O s 41 4.880856 2 N s
14 -4.530251 1 O s 42 -3.660376 2 N px
95 -3.655377 4 O s 194 2.907805 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.325609D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.942453 5 C py 125 1.971601 5 C pz
194 -1.142346 7 Cl py 43 -1.008315 2 N py
190 0.961867 7 Cl py 229 -0.941461 8 Cl py
160 -0.878354 6 Cl pz 159 -0.846041 6 Cl py
97 -0.789652 4 O py 156 0.739375 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.341249D-01
MO Center= 6.4D-03, 7.4D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.814072 4 O s 42 -3.744801 2 N px
44 3.639685 2 N pz 227 -2.598902 8 Cl s
14 -2.402448 1 O s 228 1.851673 8 Cl px
43 -1.681091 2 N py 71 -1.619641 3 O pz
15 1.606901 1 O px 68 -1.287301 3 O s
Vector 83 Occ=0.000000D+00 E= 3.409648D-01
MO Center= -3.9D-01, -2.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.689117 5 C s 123 -12.943073 5 C px
227 11.236085 8 Cl s 68 -10.351079 3 O s
157 -8.724201 6 Cl s 192 -8.726816 7 Cl s
125 5.926024 5 C pz 42 -5.394503 2 N px
98 4.559113 4 O pz 95 -3.704814 4 O s
Vector 84 Occ=0.000000D+00 E= 3.656832D-01
MO Center= -2.7D-01, -3.7D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.330754 5 C s 157 -13.787831 6 Cl s
192 -13.796067 7 Cl s 123 -10.072856 5 C px
95 -9.427057 4 O s 14 6.976448 1 O s
41 -6.229940 2 N s 44 -3.718914 2 N pz
194 3.648384 7 Cl py 160 -3.387926 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.785318D-01
MO Center= -3.8D-01, 4.0D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.089920 6 Cl s 192 -1.063085 7 Cl s
155 0.944916 6 Cl py 190 0.876370 7 Cl py
195 -0.860940 7 Cl pz 191 0.774845 7 Cl pz
159 -0.738561 6 Cl py 154 0.554987 6 Cl px
124 0.527882 5 C py 43 0.502436 2 N py
Vector 86 Occ=0.000000D+00 E= 3.969204D-01
MO Center= -1.7D-01, -4.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.634743 8 Cl s 123 9.813365 5 C px
95 8.762500 4 O s 68 -7.735121 3 O s
42 -7.666241 2 N px 14 6.269773 1 O s
157 2.925682 6 Cl s 192 2.928621 7 Cl s
118 -2.856496 5 C s 228 2.456116 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.028726D-01
MO Center= -3.4D-01, 4.2D-01, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.605533 5 C s 41 -6.518221 2 N s
157 -4.192995 6 Cl s 192 -4.186790 7 Cl s
123 -4.122741 5 C px 125 3.334436 5 C pz
227 3.054347 8 Cl s 95 2.605493 4 O s
42 -2.413012 2 N px 96 -2.066645 4 O px
Vector 88 Occ=0.000000D+00 E= 4.094985D-01
MO Center= 4.0D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.922134 5 C py 190 1.346655 7 Cl py
121 1.293033 5 C pz 154 1.121237 6 Cl px
43 1.107102 2 N py 156 0.963195 6 Cl pz
141 0.912403 6 Cl s 176 -0.910360 7 Cl s
124 -0.813105 5 C py 189 -0.743786 7 Cl px
Vector 89 Occ=0.000000D+00 E= 4.209250D-01
MO Center= 1.3D+00, 3.6D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.543513 8 Cl s 123 -8.242108 5 C px
14 -4.111199 1 O s 41 -3.368317 2 N s
157 -2.946957 6 Cl s 192 -2.946879 7 Cl s
98 2.109539 4 O pz 125 2.042027 5 C pz
44 1.888263 2 N pz 95 1.804775 4 O s
Vector 90 Occ=0.000000D+00 E= 4.238134D-01
MO Center= 1.8D-01, 4.2D-01, -7.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.993478 7 Cl px 43 0.930096 2 N py
124 -0.903154 5 C py 225 0.880729 8 Cl py
154 -0.813166 6 Cl px 193 -0.691414 7 Cl px
156 0.683356 6 Cl pz 158 0.662140 6 Cl px
44 0.646932 2 N pz 125 -0.609561 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.272290D-01
MO Center= 3.2D-02, 4.8D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.480530 1 O s 227 4.227309 8 Cl s
44 -3.346989 2 N pz 95 -3.087341 4 O s
68 -2.897814 3 O s 122 -2.882545 5 C s
123 -2.428227 5 C px 43 2.323194 2 N py
121 1.759575 5 C pz 125 1.629518 5 C pz
Vector 92 Occ=0.000000D+00 E= 4.275941D-01
MO Center= 7.9D-01, 4.5D-01, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.283876 8 Cl py 229 -1.246481 8 Cl py
193 1.097592 7 Cl px 189 -0.927716 7 Cl px
158 -0.869278 6 Cl px 226 0.854335 8 Cl pz
230 -0.833553 8 Cl pz 154 0.824375 6 Cl px
160 0.652722 6 Cl pz 159 0.567646 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323366D-01
MO Center= 3.7D-01, 2.2D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.123680 8 Cl s 14 -8.376889 1 O s
123 -8.223300 5 C px 42 7.019153 2 N px
68 6.498142 3 O s 122 -6.488095 5 C s
95 -3.087340 4 O s 43 -2.629325 2 N py
224 -2.128938 8 Cl px 41 2.092751 2 N s
Vector 94 Occ=0.000000D+00 E= 4.372036D-01
MO Center= -1.4D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.589629 5 C py 156 -1.337387 6 Cl pz
190 -1.110353 7 Cl py 195 -1.095780 7 Cl pz
191 1.086807 7 Cl pz 125 1.080397 5 C pz
159 -0.988798 6 Cl py 120 -0.900981 5 C py
155 0.740455 6 Cl py 160 0.721405 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.450803D-01
MO Center= 7.7D-01, 1.0D-01, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.653911 5 C s 157 -11.508532 6 Cl s
192 -11.514971 7 Cl s 95 -8.402152 4 O s
14 7.249742 1 O s 123 -5.760285 5 C px
227 -5.173562 8 Cl s 68 -4.261935 3 O s
44 -4.052464 2 N pz 43 3.101306 2 N py
Vector 96 Occ=0.000000D+00 E= 4.590106D-01
MO Center= 4.1D-01, 3.8D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.963089 2 N py 70 -0.788088 3 O py
44 0.625303 2 N pz 71 -0.527273 3 O pz
97 -0.513902 4 O py 238 0.420400 8 Cl d 0
225 0.383954 8 Cl py 157 -0.367327 6 Cl s
204 0.355563 7 Cl d 1 98 -0.334258 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.711820D-01
MO Center= -3.7D-01, -3.7D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.462568 5 C s 157 -13.077494 6 Cl s
192 -13.100253 7 Cl s 123 -11.141392 5 C px
14 9.116309 1 O s 68 -9.052933 3 O s
41 -6.910134 2 N s 227 6.603548 8 Cl s
95 -5.473790 4 O s 125 4.961240 5 C pz
Vector 98 Occ=0.000000D+00 E= 4.734110D-01
MO Center= 2.2D-01, 3.2D-01, -5.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.860686 5 C s 157 -9.534549 6 Cl s
192 -9.532240 7 Cl s 123 -5.489987 5 C px
14 -3.583082 1 O s 98 2.949975 4 O pz
124 2.945447 5 C py 125 -2.712374 5 C pz
227 2.447521 8 Cl s 194 1.863595 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.813809D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.694644 5 C s 68 -6.973689 3 O s
157 -4.877506 6 Cl s 192 -4.888970 7 Cl s
14 4.709282 1 O s 44 -3.346874 2 N pz
95 -3.009723 4 O s 42 -2.980757 2 N px
43 2.856052 2 N py 227 -2.257245 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.824209D-01
MO Center= -1.4D-01, 5.4D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.629363 6 Cl pz 225 0.582360 8 Cl py
191 -0.539193 7 Cl pz 195 0.458914 7 Cl pz
203 0.434069 7 Cl d 0 190 0.393614 7 Cl py
226 0.394071 8 Cl pz 43 -0.361587 2 N py
189 0.350510 7 Cl px 159 0.344329 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.366768D-01
MO Center= -4.6D-01, 1.4D-01, -7.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.638107 5 C px 68 5.056593 3 O s
227 -4.881745 8 Cl s 95 4.619628 4 O s
14 -4.232036 1 O s 122 -3.944367 5 C s
192 2.892400 7 Cl s 157 2.858044 6 Cl s
44 2.415242 2 N pz 69 1.962414 3 O px
Vector 102 Occ=0.000000D+00 E= 5.403723D-01
MO Center= -1.3D-01, 3.0D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.828838 5 C s 123 -13.392310 5 C px
157 -12.786994 6 Cl s 192 -12.770524 7 Cl s
41 -9.749460 2 N s 227 7.559448 8 Cl s
95 -6.362981 4 O s 194 3.063853 7 Cl py
98 2.805675 4 O pz 160 -2.778547 6 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.434742D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.859651 6 Cl s 192 -5.859583 7 Cl s
124 4.116735 5 C py 125 2.757999 5 C pz
120 1.657911 5 C py 160 1.336877 6 Cl pz
155 1.314581 6 Cl py 194 1.316812 7 Cl py
191 1.241689 7 Cl pz 121 1.113636 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.955172D-01
MO Center= 5.9D-01, -1.1D-01, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.354991 5 C s 41 -11.808353 2 N s
157 -6.446145 6 Cl s 192 -6.446384 7 Cl s
98 3.916705 4 O pz 68 3.681707 3 O s
96 -3.502462 4 O px 123 -3.401853 5 C px
42 -1.987117 2 N px 44 1.929209 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.387255D-01
MO Center= 3.8D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.111548 7 Cl px 225 -1.057499 8 Cl py
154 -0.879138 6 Cl px 193 -0.804221 7 Cl px
155 0.761669 6 Cl py 229 0.746445 8 Cl py
226 -0.710305 8 Cl pz 158 0.665058 6 Cl px
159 -0.502046 6 Cl py 230 0.501446 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.462066D-01
MO Center= -1.2D-01, 4.3D-01, -6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.759784 6 Cl s 192 -3.766967 7 Cl s
190 1.062100 7 Cl py 120 1.046146 5 C py
124 1.035817 5 C py 194 0.977513 7 Cl py
154 0.873377 6 Cl px 160 0.845248 6 Cl pz
156 0.770469 6 Cl pz 121 0.702521 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.662045D-01
MO Center= 4.7D-01, 4.4D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.421969 5 C s 157 -11.787568 6 Cl s
192 -11.787410 7 Cl s 123 -9.181085 5 C px
227 6.847517 8 Cl s 41 -6.657484 2 N s
194 2.760453 7 Cl py 98 2.715040 4 O pz
95 -2.328571 4 O s 160 -2.228852 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.975694D-01
MO Center= 1.0D-02, 3.5D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.778091 5 C s 123 -9.112147 5 C px
227 8.434903 8 Cl s 41 -6.451822 2 N s
157 -6.244661 6 Cl s 192 -6.238412 7 Cl s
125 3.053892 5 C pz 98 1.767109 4 O pz
194 1.626002 7 Cl py 228 -1.579095 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.261502D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.331449 7 Cl s 157 3.313149 6 Cl s
124 2.743026 5 C py 125 1.844356 5 C pz
39 1.639006 2 N py 40 1.096275 2 N pz
43 -1.038339 2 N py 158 0.727317 6 Cl px
44 -0.696187 2 N pz 35 -0.621485 2 N py
Vector 110 Occ=0.000000D+00 E= 7.355268D-01
MO Center= 4.6D-01, -8.9D-02, -6.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.072454 8 Cl s 123 -8.445575 5 C px
157 -4.451814 6 Cl s 192 -4.455880 7 Cl s
118 -2.900285 5 C s 14 -2.467216 1 O s
40 2.005870 2 N pz 228 -1.758148 8 Cl px
68 1.708188 3 O s 95 1.625146 4 O s
Vector 111 Occ=0.000000D+00 E= 8.149005D-01
MO Center= 2.1D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.580619 5 C py 121 1.733786 5 C pz
141 1.167750 6 Cl s 176 -1.167077 7 Cl s
124 -0.757091 5 C py 225 -0.691696 8 Cl py
191 -0.688241 7 Cl pz 155 -0.637693 6 Cl py
116 -0.609137 5 C py 157 -0.573841 6 Cl s
Vector 112 Occ=0.000000D+00 E= 8.370617D-01
MO Center= -7.3D-01, -3.9D-01, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.334862 2 N s 68 -5.252128 3 O s
123 4.135979 5 C px 227 -4.031963 8 Cl s
38 -2.966985 2 N px 125 -2.381734 5 C pz
14 -2.221276 1 O s 121 1.947591 5 C pz
118 1.889240 5 C s 122 -1.882744 5 C s
Vector 113 Occ=0.000000D+00 E= 8.625450D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.034680 7 Cl s 157 4.006105 6 Cl s
124 2.325713 5 C py 125 1.546019 5 C pz
194 0.928641 7 Cl py 120 0.804442 5 C py
160 0.762685 6 Cl pz 97 -0.656447 4 O py
190 0.638175 7 Cl py 158 0.618760 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.794960D-01
MO Center= -5.1D-01, -4.6D-01, 8.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.308538 5 C s 41 -10.198581 2 N s
157 -7.340382 6 Cl s 192 -7.326061 7 Cl s
123 -6.219250 5 C px 37 3.907260 2 N s
44 3.115007 2 N pz 118 -2.902846 5 C s
95 2.693051 4 O s 42 -2.341694 2 N px
Vector 115 Occ=0.000000D+00 E= 9.029104D-01
MO Center= -2.0D-01, -1.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.339425 5 C s 95 -8.422215 4 O s
157 -7.192480 6 Cl s 192 -7.183307 7 Cl s
123 -4.579003 5 C px 121 4.470244 5 C pz
118 4.082694 5 C s 120 -3.125088 5 C py
68 3.098773 3 O s 91 -2.684447 4 O s
Vector 116 Occ=0.000000D+00 E= 9.111401D-01
MO Center= 1.7D-01, -3.4D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.286200 5 C s 123 -4.723789 5 C px
118 -4.639092 5 C s 37 4.135815 2 N s
157 -3.841664 6 Cl s 192 -3.844603 7 Cl s
10 -3.714221 1 O s 14 -3.401126 1 O s
119 -3.262690 5 C px 68 3.234991 3 O s
Vector 117 Occ=0.000000D+00 E= 9.564940D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.500562 5 C s 95 -5.486250 4 O s
157 -2.684563 6 Cl s 192 -2.691394 7 Cl s
38 2.426508 2 N px 227 -1.921880 8 Cl s
64 1.904769 3 O s 14 1.847555 1 O s
123 -1.764943 5 C px 37 -1.689932 2 N s
Vector 118 Occ=0.000000D+00 E= 9.761557D-01
MO Center= 1.7D-01, -4.5D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.808090 5 C s 157 -5.700842 6 Cl s
192 -5.691222 7 Cl s 41 -3.312643 2 N s
123 -3.140165 5 C px 227 -1.951006 8 Cl s
95 -1.465162 4 O s 194 1.347588 7 Cl py
119 1.336937 5 C px 14 1.287532 1 O s
Vector 119 Occ=0.000000D+00 E= 1.001184D+00
MO Center= -1.1D+00, -7.7D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.462461 5 C py 157 1.346219 6 Cl s
192 -1.347768 7 Cl s 66 -1.124056 3 O py
12 1.024206 1 O py 125 0.980006 5 C pz
70 0.824658 3 O py 67 -0.754332 3 O pz
16 -0.704621 1 O py 13 0.691558 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.015385D+00
MO Center= 4.3D-02, -4.4D-01, 6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.021857 5 C py 125 1.362305 5 C pz
97 -1.309537 4 O py 157 1.218421 6 Cl s
192 -1.172444 7 Cl s 98 -0.863912 4 O pz
120 0.702371 5 C py 131 0.653396 5 C d -2
93 0.548403 4 O py 121 0.459139 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.026766D+00
MO Center= 1.4D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.066884 5 C s 37 4.024958 2 N s
95 3.045849 4 O s 14 -2.854121 1 O s
192 2.582109 7 Cl s 157 2.564414 6 Cl s
10 -1.897064 1 O s 98 1.810635 4 O pz
96 -1.654687 4 O px 41 -1.610629 2 N s
Vector 122 Occ=0.000000D+00 E= 1.055647D+00
MO Center= -2.3D-01, -6.7D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.148523 1 O py 43 1.140384 2 N py
157 1.059603 6 Cl s 192 -1.060598 7 Cl s
16 -1.014063 1 O py 13 0.760343 1 O pz
44 0.761884 2 N pz 17 -0.686009 1 O pz
176 0.662866 7 Cl s 141 -0.658982 6 Cl s
Vector 123 Occ=0.000000D+00 E= 1.059435D+00
MO Center= -4.7D-01, -4.1D-01, 7.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.353948 5 C s 68 -6.323612 3 O s
37 6.196910 2 N s 157 -4.943234 6 Cl s
192 -4.953717 7 Cl s 118 4.741210 5 C s
95 -4.301997 4 O s 64 -3.637536 3 O s
42 -3.147755 2 N px 123 -3.151128 5 C px
Vector 124 Occ=0.000000D+00 E= 1.083136D+00
MO Center= -5.1D-01, -9.1D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.606453 2 N s 37 6.175305 2 N s
95 -5.391196 4 O s 118 5.039731 5 C s
68 -4.387821 3 O s 14 -2.536600 1 O s
122 -1.988634 5 C s 11 1.883648 1 O px
10 -1.822429 1 O s 44 -1.710047 2 N pz
Vector 125 Occ=0.000000D+00 E= 1.087805D+00
MO Center= -6.6D-01, -5.3D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.102561 2 N py 44 1.049936 2 N pz
66 0.892240 3 O py 70 -0.871233 3 O py
16 -0.864221 1 O py 39 -0.788033 2 N py
124 -0.769121 5 C py 141 -0.721804 6 Cl s
12 0.703122 1 O py 67 0.695497 3 O pz
Vector 126 Occ=0.000000D+00 E= 1.090558D+00
MO Center= -7.8D-01, -6.1D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.678255 5 C s 14 9.514650 1 O s
68 -8.585411 3 O s 157 -5.890506 6 Cl s
192 -5.863951 7 Cl s 38 -5.173932 2 N px
40 -4.956851 2 N pz 123 -4.799667 5 C px
10 4.729195 1 O s 64 -4.477945 3 O s
Vector 127 Occ=0.000000D+00 E= 1.106312D+00
MO Center= -6.7D-01, 1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.683669 7 Cl s 157 2.647128 6 Cl s
176 1.702847 7 Cl s 141 -1.693468 6 Cl s
140 1.450072 6 Cl s 175 -1.453010 7 Cl s
194 1.208560 7 Cl py 160 0.999379 6 Cl pz
124 0.898530 5 C py 190 -0.714525 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133124D+00
MO Center= -3.2D-01, -3.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.392655 5 C s 95 -4.907869 4 O s
118 4.663112 5 C s 157 -4.522469 6 Cl s
192 -4.520076 7 Cl s 37 4.093812 2 N s
121 2.860076 5 C pz 14 -2.822335 1 O s
91 -2.790627 4 O s 41 2.366851 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159039D+00
MO Center= -7.1D-01, -4.0D-01, 8.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.063786 8 Cl s 42 5.376161 2 N px
123 -5.261723 5 C px 95 -5.011583 4 O s
14 -4.562074 1 O s 118 4.417750 5 C s
122 -3.491075 5 C s 68 3.135763 3 O s
37 2.250966 2 N s 211 -2.236932 8 Cl s
Vector 130 Occ=0.000000D+00 E= 1.189502D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.705466 5 C py 157 2.448500 6 Cl s
192 -2.411302 7 Cl s 125 1.814863 5 C pz
93 1.775146 4 O py 97 -1.666259 4 O py
94 1.189965 4 O pz 43 1.174522 2 N py
98 -1.124396 4 O pz 44 0.791351 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204368D+00
MO Center= 7.1D-02, 5.5D-02, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.281590 5 C px 122 -6.290229 5 C s
227 -6.214509 8 Cl s 118 -4.800321 5 C s
157 4.782364 6 Cl s 192 4.796645 7 Cl s
95 2.936156 4 O s 41 2.782804 2 N s
14 -2.335182 1 O s 141 2.271519 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229746D+00
MO Center= 1.1D+00, -1.8D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.208577 5 C s 41 -6.342984 2 N s
157 -5.149448 6 Cl s 192 -5.145445 7 Cl s
211 -4.592610 8 Cl s 123 -3.763169 5 C px
227 2.688817 8 Cl s 119 2.598242 5 C px
38 2.366113 2 N px 42 -2.172334 2 N px
Vector 133 Occ=0.000000D+00 E= 1.257808D+00
MO Center= -6.0D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.188738 6 Cl s 176 -4.182806 7 Cl s
120 4.121606 5 C py 121 2.775316 5 C pz
157 -2.555308 6 Cl s 192 2.562644 7 Cl s
124 -2.086163 5 C py 190 1.530022 7 Cl py
125 -1.406088 5 C pz 140 -1.282076 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281767D+00
MO Center= 2.5D-01, -6.3D-02, 1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.434095 5 C s 211 3.537184 8 Cl s
95 -3.040607 4 O s 157 -2.641211 6 Cl s
192 -2.648824 7 Cl s 121 2.514327 5 C pz
38 2.500798 2 N px 119 -2.459608 5 C px
91 -2.164606 4 O s 118 -1.906584 5 C s
Vector 135 Occ=0.000000D+00 E= 1.309173D+00
MO Center= 6.6D-02, -8.4D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.178031 5 C s 157 -7.124276 6 Cl s
192 -7.126762 7 Cl s 14 6.436333 1 O s
41 -6.290823 2 N s 123 -4.972422 5 C px
68 -4.520699 3 O s 119 -3.832235 5 C px
141 -3.663868 6 Cl s 176 -3.667975 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.380815D+00
MO Center= -1.9D-01, -7.5D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.125041 5 C s 37 -4.030431 2 N s
118 3.606126 5 C s 121 2.838568 5 C pz
157 -2.706834 6 Cl s 192 -2.711342 7 Cl s
40 2.205056 2 N pz 98 2.172656 4 O pz
120 -2.128774 5 C py 91 -1.716626 4 O s
Vector 137 Occ=0.000000D+00 E= 1.448926D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.584972 3 O d 0 157 -0.543950 6 Cl s
23 0.514253 1 O d -2 192 0.475869 7 Cl s
26 -0.360860 1 O d 1 120 0.342910 5 C py
78 0.293012 3 O d -1 81 0.293944 3 O d 2
176 -0.265992 7 Cl s 141 0.254820 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.466927D+00
MO Center= -5.2D-01, -4.3D-01, 8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.746417 5 C s 41 -3.715816 2 N s
157 -3.706665 6 Cl s 192 -3.714230 7 Cl s
123 -2.773794 5 C px 10 1.841830 1 O s
119 -1.674031 5 C px 37 -1.513336 2 N s
68 1.169768 3 O s 64 -1.010552 3 O s
Vector 139 Occ=0.000000D+00 E= 1.492259D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.739351 5 C s 41 6.448880 2 N s
68 -5.164343 3 O s 14 -4.491984 1 O s
64 4.454231 3 O s 10 4.192818 1 O s
37 -3.984198 2 N s 95 3.158502 4 O s
157 2.004213 6 Cl s 192 2.010327 7 Cl s
Vector 140 Occ=0.000000D+00 E= 1.507182D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.352752 5 C py 157 1.266658 6 Cl s
192 -1.228013 7 Cl s 141 1.083867 6 Cl s
176 -1.080353 7 Cl s 124 1.023908 5 C py
121 0.903736 5 C pz 125 0.686082 5 C pz
190 0.587679 7 Cl py 97 -0.581660 4 O py
Vector 141 Occ=0.000000D+00 E= 1.605488D+00
MO Center= -4.3D-01, -8.5D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -4.684962 4 O s 68 4.386417 3 O s
123 -3.372945 5 C px 14 -3.284382 1 O s
42 3.071787 2 N px 122 2.841305 5 C s
227 2.635236 8 Cl s 91 2.378993 4 O s
157 -2.047119 6 Cl s 192 -2.049376 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.628977D+00
MO Center= -9.0D-01, -7.8D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.772241 1 O s 68 -6.946399 3 O s
122 6.787420 5 C s 95 -5.519006 4 O s
44 -3.726042 2 N pz 43 2.932361 2 N py
64 2.929946 3 O s 157 -2.521036 6 Cl s
192 -2.526816 7 Cl s 42 -2.105733 2 N px
Vector 143 Occ=0.000000D+00 E= 1.702150D+00
MO Center= -6.7D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.962832 3 O s 10 3.675422 1 O s
68 3.377327 3 O s 41 -2.930316 2 N s
40 -2.571519 2 N pz 38 -2.380093 2 N px
39 2.213558 2 N py 122 2.171030 5 C s
14 -1.792943 1 O s 44 1.665421 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.724696D+00
MO Center= -5.0D-01, -5.8D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.019853 1 O s 122 -3.701848 5 C s
64 -3.412276 3 O s 38 -3.242729 2 N px
40 -3.231944 2 N pz 39 2.835157 2 N py
37 -1.682906 2 N s 157 1.644885 6 Cl s
192 1.644044 7 Cl s 91 1.547890 4 O s
Vector 145 Occ=0.000000D+00 E= 1.799573D+00
MO Center= -5.2D-01, -8.1D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.870943 5 C s 91 -4.255092 4 O s
118 3.890121 5 C s 95 -3.340929 4 O s
37 -3.114553 2 N s 38 2.767761 2 N px
157 -2.712575 6 Cl s 192 -2.716816 7 Cl s
14 2.571256 1 O s 121 2.224335 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819529D+00
MO Center= 6.8D-02, -5.1D-01, 7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.057599 4 O py 120 -1.050366 5 C py
94 0.722599 4 O pz 121 -0.675534 5 C pz
124 0.668171 5 C py 133 -0.652795 5 C d 0
39 -0.558995 2 N py 192 -0.521521 7 Cl s
108 -0.492910 4 O d 2 104 -0.477392 4 O d -2
Vector 147 Occ=0.000000D+00 E= 1.831317D+00
MO Center= -4.8D-01, -8.0D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.278845 5 C s 37 3.973590 2 N s
41 -3.559812 2 N s 157 -2.474824 6 Cl s
192 -2.449449 7 Cl s 10 -1.976893 1 O s
123 -1.849683 5 C px 14 1.644085 1 O s
64 -1.475922 3 O s 42 -1.338888 2 N px
Vector 148 Occ=0.000000D+00 E= 1.857197D+00
MO Center= -3.0D-01, -5.2D-01, 8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.011793 5 C py 192 -0.963820 7 Cl s
157 0.943764 6 Cl s 39 0.763134 2 N py
106 -0.694655 4 O d 0 125 0.689624 5 C pz
133 -0.627206 5 C d 0 40 0.523608 2 N pz
135 -0.482565 5 C d 2 66 -0.477592 3 O py
Vector 149 Occ=0.000000D+00 E= 2.055792D+00
MO Center= -7.5D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.631028 2 N d 0 12 0.604342 1 O py
39 -0.602038 2 N py 50 0.581837 2 N d -2
124 -0.517790 5 C py 25 -0.494685 1 O d 0
79 0.491883 3 O d 0 157 -0.478897 6 Cl s
192 0.475006 7 Cl s 27 -0.465240 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.152323D+00
MO Center= 4.0D-01, -4.0D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.087705 5 C s 95 -2.713424 4 O s
94 2.586401 4 O pz 118 2.536114 5 C s
41 2.446446 2 N s 121 1.900434 5 C pz
157 -1.888770 6 Cl s 192 -1.887036 7 Cl s
38 -1.611470 2 N px 93 -1.590981 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226492D+00
MO Center= 1.1D+00, 3.5D-01, -8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.364460 8 Cl py 219 1.255488 8 Cl py
225 0.931430 8 Cl py 223 -0.915554 8 Cl pz
220 0.842417 8 Cl pz 151 -0.790176 6 Cl px
186 0.749701 7 Cl px 148 0.700128 6 Cl px
183 -0.674544 7 Cl px 226 0.625071 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.227547D+00
MO Center= -4.3D-01, 5.0D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.340217 6 Cl py 149 -1.207686 6 Cl py
188 1.070740 7 Cl pz 185 -0.975714 7 Cl pz
155 -0.878941 6 Cl py 186 0.781683 7 Cl px
183 -0.735260 7 Cl px 191 -0.711143 7 Cl pz
189 -0.590018 7 Cl px 159 0.502742 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241609D+00
MO Center= 4.5D-01, 2.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.868909 5 C s 41 -2.959991 2 N s
37 2.697923 2 N s 91 -2.585639 4 O s
157 -2.327382 6 Cl s 192 -2.330128 7 Cl s
227 -2.062772 8 Cl s 68 1.719040 3 O s
38 1.559202 2 N px 92 1.440687 4 O px
Vector 154 Occ=0.000000D+00 E= 2.257343D+00
MO Center= -6.6D-01, -4.9D-01, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.762712 2 N d 0 54 0.759864 2 N d 2
25 0.691446 1 O d 0 53 -0.658195 2 N d 1
50 0.650416 2 N d -2 77 0.651596 3 O d -2
66 0.617424 3 O py 12 -0.572104 1 O py
80 -0.498986 3 O d 1 67 0.412302 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.261208D+00
MO Center= 2.9D-01, 3.0D-01, -5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.996961 4 O s 37 -1.270419 2 N s
14 -0.975945 1 O s 188 -0.940630 7 Cl pz
95 0.889542 4 O s 185 0.864569 7 Cl pz
223 -0.849157 8 Cl pz 118 -0.798411 5 C s
220 0.764745 8 Cl pz 92 -0.735466 4 O px
Vector 156 Occ=0.000000D+00 E= 2.267241D+00
MO Center= 4.2D-01, 4.4D-02, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.324439 5 C s 91 -4.084179 4 O s
157 -3.888449 6 Cl s 192 -3.890924 7 Cl s
37 3.306322 2 N s 123 -2.574490 5 C px
95 -2.332545 4 O s 118 2.033909 5 C s
92 1.615038 4 O px 121 1.557377 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279619D+00
MO Center= 5.9D-01, 4.1D-01, -8.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.717689 6 Cl px 222 -0.687282 8 Cl py
186 -0.663200 7 Cl px 148 -0.642563 6 Cl px
219 0.631753 8 Cl py 183 0.598615 7 Cl px
223 -0.460402 8 Cl pz 220 0.423203 8 Cl pz
231 0.361565 8 Cl d -2 165 0.358693 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.306137D+00
MO Center= -2.1D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.236741 5 C s 37 2.635725 2 N s
227 -2.545880 8 Cl s 91 -2.110054 4 O s
123 1.821818 5 C px 64 -1.621150 3 O s
118 1.136374 5 C s 125 -0.979300 5 C pz
186 0.851076 7 Cl px 10 -0.798765 1 O s
Vector 159 Occ=0.000000D+00 E= 2.344781D+00
MO Center= 7.0D-01, 4.3D-01, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.604944 8 Cl d 0 199 0.427642 7 Cl d 1
238 -0.401041 8 Cl d 0 164 -0.387069 6 Cl d 1
192 -0.346300 7 Cl s 235 0.346741 8 Cl d 2
157 0.334580 6 Cl s 196 0.291484 7 Cl d -2
232 0.285926 8 Cl d -1 153 0.275348 6 Cl pz
Vector 160 Occ=0.000000D+00 E= 2.348844D+00
MO Center= -2.8D-01, 5.9D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.986172 6 Cl pz 187 0.940814 7 Cl py
150 -0.786845 6 Cl pz 120 0.773314 5 C py
184 -0.736350 7 Cl py 121 0.521383 5 C pz
141 0.506761 6 Cl s 176 -0.506742 7 Cl s
161 0.447814 6 Cl d -2 156 -0.443259 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.355027D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.432935 5 C s 123 -1.522013 5 C px
157 -1.468863 6 Cl s 192 -1.467979 7 Cl s
64 -1.163585 3 O s 37 0.993367 2 N s
227 0.867885 8 Cl s 232 -0.711221 8 Cl d -1
65 -0.591834 3 O px 38 -0.560738 2 N px
Vector 162 Occ=0.000000D+00 E= 2.366596D+00
MO Center= 2.7D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.620447 5 C s 227 -1.128307 8 Cl s
38 -1.096968 2 N px 64 -0.981487 3 O s
94 0.897360 4 O pz 95 -0.871854 4 O s
188 -0.816808 7 Cl pz 152 0.762348 6 Cl py
192 -0.746905 7 Cl s 157 -0.739186 6 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368738D+00
MO Center= -8.9D-02, 5.2D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.088412 6 Cl pz 157 -1.054801 6 Cl s
192 1.045698 7 Cl s 187 1.035706 7 Cl py
150 -0.837474 6 Cl pz 184 -0.762664 7 Cl py
124 -0.755500 5 C py 120 0.625697 5 C py
141 0.545340 6 Cl s 176 -0.544495 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382712D+00
MO Center= 3.4D-02, 1.3D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.736746 5 C s 41 -2.165833 2 N s
64 2.138162 3 O s 37 -2.033125 2 N s
192 -1.955268 7 Cl s 157 -1.944714 6 Cl s
123 -1.600546 5 C px 38 1.480359 2 N px
10 1.310106 1 O s 95 -1.221186 4 O s
Vector 165 Occ=0.000000D+00 E= 2.408580D+00
MO Center= 2.8D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.092721 6 Cl s 192 -1.064664 7 Cl s
124 0.894644 5 C py 188 -0.761995 7 Cl pz
152 -0.727994 6 Cl py 151 -0.622172 6 Cl px
125 0.600096 5 C pz 185 0.594263 7 Cl pz
149 0.535814 6 Cl py 141 -0.495381 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.441236D+00
MO Center= -2.4D-01, 2.1D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.106556 5 C s 157 -6.642125 6 Cl s
192 -6.645082 7 Cl s 123 -5.601539 5 C px
41 -5.215319 2 N s 37 4.214048 2 N s
64 -2.809794 3 O s 227 2.314192 8 Cl s
95 -2.198541 4 O s 91 -1.732593 4 O s
Vector 167 Occ=0.000000D+00 E= 2.464113D+00
MO Center= 3.9D-01, 3.3D-01, -6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.986435 8 Cl s 123 -4.010869 5 C px
41 -3.229676 2 N s 91 -2.520380 4 O s
95 -1.885735 4 O s 118 1.782860 5 C s
125 1.740912 5 C pz 10 1.237563 1 O s
40 -1.216645 2 N pz 68 1.100650 3 O s
Vector 168 Occ=0.000000D+00 E= 2.485405D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.613366 5 C d 0 163 -0.589389 6 Cl d 0
222 0.579321 8 Cl py 151 -0.574786 6 Cl px
168 0.568136 6 Cl d 0 197 -0.554636 7 Cl d -1
202 0.549368 7 Cl d -1 186 0.505663 7 Cl px
124 -0.483887 5 C py 219 -0.453314 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.493089D+00
MO Center= -2.8D-01, -1.8D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.221524 5 C s 10 -3.479224 1 O s
68 3.366039 3 O s 64 3.006695 3 O s
38 2.622326 2 N px 14 -2.394795 1 O s
41 -2.304023 2 N s 157 -2.064519 6 Cl s
192 -2.062860 7 Cl s 40 2.015429 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.513946D+00
MO Center= -4.2D-01, -3.6D-01, 6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.610263 2 N s 122 5.090632 5 C s
10 -4.401340 1 O s 64 -4.050217 3 O s
65 -2.406825 3 O px 13 2.272444 1 O pz
123 -1.971967 5 C px 157 -1.867833 6 Cl s
192 -1.866625 7 Cl s 41 -1.786152 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529424D+00
MO Center= 4.9D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.528371 8 Cl d -2 165 0.499467 6 Cl d 2
189 0.482448 7 Cl px 236 0.444647 8 Cl d -2
154 -0.421783 6 Cl px 196 0.417990 7 Cl d -2
170 -0.408295 6 Cl d 2 225 -0.404996 8 Cl py
186 -0.391050 7 Cl px 234 0.364644 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552112D+00
MO Center= 9.7D-01, 1.1D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.888701 2 N s 10 -2.896655 1 O s
227 -2.459983 8 Cl s 38 1.829419 2 N px
123 1.498838 5 C px 157 1.496279 6 Cl s
192 1.494602 7 Cl s 13 1.242936 1 O pz
92 0.961107 4 O px 122 -0.917958 5 C s
Vector 173 Occ=0.000000D+00 E= 2.557642D+00
MO Center= -1.8D-01, 5.9D-01, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.706560 6 Cl s 192 -1.714416 7 Cl s
124 0.759646 5 C py 190 0.731242 7 Cl py
167 0.560771 6 Cl d -1 155 0.552789 6 Cl py
162 -0.551568 6 Cl d -1 205 0.553949 7 Cl d 2
125 0.510877 5 C pz 200 -0.503253 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.569349D+00
MO Center= 6.9D-01, 2.0D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.491901 2 N s 227 2.927349 8 Cl s
10 -2.855554 1 O s 123 -2.313727 5 C px
157 -1.463218 6 Cl s 192 -1.457550 7 Cl s
14 -1.430989 1 O s 13 1.392975 1 O pz
40 1.161158 2 N pz 95 -1.098648 4 O s
Vector 175 Occ=0.000000D+00 E= 2.621982D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.799781 5 C s 64 4.466566 3 O s
10 -3.625650 1 O s 68 2.965367 3 O s
65 2.892588 3 O px 38 2.818236 2 N px
40 2.785776 2 N pz 14 -2.537827 1 O s
39 -2.446623 2 N py 157 2.018862 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.643107D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.699017 5 C py 121 1.821916 5 C pz
141 1.582928 6 Cl s 176 -1.580685 7 Cl s
116 -0.772839 5 C py 187 0.723949 7 Cl py
151 0.643093 6 Cl px 112 0.582630 5 C py
119 0.557052 5 C px 157 0.542325 6 Cl s
Vector 177 Occ=0.000000D+00 E= 2.658969D+00
MO Center= -2.1D-01, 1.6D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.719367 5 C s 157 -2.991587 6 Cl s
192 -2.988717 7 Cl s 41 -2.833551 2 N s
118 2.570159 5 C s 64 -2.340801 3 O s
123 -2.081566 5 C px 121 1.941533 5 C pz
38 -1.739535 2 N px 91 -1.678109 4 O s
Vector 178 Occ=0.000000D+00 E= 2.704506D+00
MO Center= -6.7D-01, -5.3D-01, 9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.349190 5 C s 227 -2.186358 8 Cl s
68 -1.744612 3 O s 37 -1.695578 2 N s
10 1.451495 1 O s 121 1.401540 5 C pz
42 -1.386667 2 N px 53 -1.387408 2 N d 1
11 -1.225904 1 O px 157 -1.217296 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.797818D+00
MO Center= 6.8D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.416957 5 C s 119 -3.821181 5 C px
211 2.398689 8 Cl s 157 -1.499146 6 Cl s
192 -1.500283 7 Cl s 121 1.397881 5 C pz
221 -1.337040 8 Cl px 227 -1.321102 8 Cl s
115 1.176706 5 C px 91 -1.065013 4 O s
Vector 180 Occ=0.000000D+00 E= 2.936457D+00
MO Center= 1.7D-01, 2.2D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.758825 5 C s 91 -3.520001 4 O s
37 2.437401 2 N s 141 -2.048742 6 Cl s
176 -2.048506 7 Cl s 94 1.771537 4 O pz
95 -1.747297 4 O s 64 -1.633516 3 O s
68 -1.498366 3 O s 187 1.413067 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.257618D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.817088 6 Cl s 176 -2.805399 7 Cl s
120 2.469384 5 C py 187 1.939995 7 Cl py
121 1.706407 5 C pz 153 1.500716 6 Cl pz
116 1.457846 5 C py 151 1.328093 6 Cl px
117 1.008386 5 C pz 131 -0.915747 5 C d -2
Vector 182 Occ=0.000000D+00 E= 3.258741D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.628584 5 C s 91 -4.563179 4 O s
121 3.139512 5 C pz 95 -2.986954 4 O s
227 -2.160390 8 Cl s 94 2.031252 4 O pz
120 -1.972167 5 C py 211 1.948474 8 Cl s
117 1.912833 5 C pz 118 1.845114 5 C s
Vector 183 Occ=0.000000D+00 E= 3.333603D+00
MO Center= 3.9D-01, 1.9D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.359757 5 C px 211 -3.086685 8 Cl s
141 2.137965 6 Cl s 176 2.136082 7 Cl s
221 2.075389 8 Cl px 122 -1.778890 5 C s
115 1.641397 5 C px 187 -1.499912 7 Cl py
153 1.207344 6 Cl pz 91 -1.175540 4 O s
Vector 184 Occ=0.000000D+00 E= 3.406161D+00
MO Center= 3.1D-01, 1.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.885270 5 C d 0 128 -0.780171 5 C d 0
131 -0.728618 5 C d -2 126 0.677128 5 C d -2
132 0.507640 5 C d -1 127 -0.452639 5 C d -1
93 -0.370190 4 O py 222 0.299932 8 Cl py
168 0.294601 6 Cl d 0 134 0.281455 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.448564D+00
MO Center= 2.7D-01, 1.9D-01, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.920465 1 O s 129 0.882107 5 C d 1
134 -0.761891 5 C d 1 131 -0.741777 5 C d -2
40 -0.700435 2 N pz 119 0.697310 5 C px
38 -0.689712 2 N px 126 0.667192 5 C d -2
91 -0.661347 4 O s 39 0.611618 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473868D+00
MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.595622 5 C d -2 130 0.578178 5 C d 2
129 -0.551118 5 C d 1 128 0.514671 5 C d 0
135 -0.462478 5 C d 2 133 -0.446363 5 C d 0
116 -0.429863 5 C py 131 -0.425825 5 C d -2
134 0.414599 5 C d 1 184 0.334641 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.520530D+00
MO Center= 3.7D-01, 1.4D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.665586 5 C s 41 -1.175658 2 N s
135 -0.988168 5 C d 2 130 0.967636 5 C d 2
119 -0.962511 5 C px 132 0.673419 5 C d -1
92 0.656539 4 O px 38 0.642795 2 N px
211 0.626744 8 Cl s 94 -0.589624 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619122D+00
MO Center= 3.7D-01, -6.3D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.818564 4 O s 94 -1.660191 4 O pz
117 -1.534412 5 C pz 41 -1.364080 2 N s
93 1.157595 4 O py 116 1.027527 5 C py
95 0.985403 4 O s 37 -0.979251 2 N s
118 -0.871225 5 C s 127 0.874188 5 C d -1
Vector 189 Occ=0.000000D+00 E= 3.680312D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.365193 2 N py 31 -1.025216 2 N py
36 0.916667 2 N pz 124 -0.891795 5 C py
192 0.739030 7 Cl s 157 -0.728994 6 Cl s
32 -0.688462 2 N pz 39 -0.670737 2 N py
125 -0.599402 5 C pz 40 -0.450466 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.146584D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.268926 5 C s 91 -1.996108 4 O s
34 1.755733 2 N px 64 1.575422 3 O s
92 1.459541 4 O px 96 -1.171678 4 O px
227 -1.091521 8 Cl s 30 -1.034180 2 N px
36 -1.009291 2 N pz 123 0.938435 5 C px
Vector 191 Occ=0.000000D+00 E= 4.349752D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.119456 5 C s 157 -1.901318 6 Cl s
192 -1.903627 7 Cl s 123 -1.618179 5 C px
36 -1.540171 2 N pz 10 1.466790 1 O s
64 -1.452403 3 O s 14 1.339287 1 O s
68 -1.344361 3 O s 35 1.281892 2 N py
Vector 192 Occ=0.000000D+00 E= 4.608508D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.309255 2 N s 10 -1.383001 1 O s
95 1.327166 4 O s 227 -1.265290 8 Cl s
64 -1.146703 3 O s 123 1.066223 5 C px
51 -0.954773 2 N d -1 41 -0.846092 2 N s
42 -0.787799 2 N px 46 0.740980 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.618069D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.832188 2 N d 0 52 -0.687721 2 N d 0
49 0.544244 2 N d 2 54 -0.490461 2 N d 2
8 0.415392 1 O py 120 -0.378057 5 C py
46 0.369545 2 N d -1 176 0.315969 7 Cl s
141 -0.314331 6 Cl s 4 -0.298501 1 O py
Vector 194 Occ=0.000000D+00 E= 4.655485D+00
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.885084 2 N d -2 50 -0.675881 2 N d -2
48 -0.548921 2 N d 1 53 0.439576 2 N d 1
157 -0.389248 6 Cl s 192 0.389703 7 Cl s
120 -0.350249 5 C py 62 -0.339107 3 O py
47 -0.267934 2 N d 0 93 0.261781 4 O py
Vector 195 Occ=0.000000D+00 E= 4.825976D+00
MO Center= -8.9D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.649331 5 C s 14 1.303144 1 O s
227 -1.266476 8 Cl s 10 -1.255864 1 O s
68 -1.184533 3 O s 64 1.040541 3 O s
157 -1.028908 6 Cl s 192 -1.029698 7 Cl s
95 -0.986903 4 O s 52 0.817980 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.905757D+00
MO Center= -7.3D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.708944 2 N s 41 -1.359304 2 N s
91 -1.326980 4 O s 92 1.278862 4 O px
122 1.252561 5 C s 68 0.965972 3 O s
53 0.941742 2 N d 1 38 0.883919 2 N px
95 -0.830638 4 O s 48 -0.748938 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950197D+00
MO Center= -8.6D-01, -7.9D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.963100 5 C py 62 0.854742 3 O py
157 0.828647 6 Cl s 192 -0.830452 7 Cl s
58 -0.689968 3 O py 8 0.678961 1 O py
89 -0.676645 4 O py 125 0.646674 5 C pz
66 -0.632164 3 O py 63 0.574562 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.969582D+00
MO Center= -8.6D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.005438 1 O py 4 -0.820639 1 O py
157 -0.752578 6 Cl s 192 0.749184 7 Cl s
9 0.676172 1 O pz 12 -0.665689 1 O py
62 -0.626930 3 O py 124 -0.578825 5 C py
5 -0.551710 1 O pz 58 0.516610 3 O py
Vector 199 Occ=0.000000D+00 E= 5.018911D+00
MO Center= -1.3D-01, -6.0D-01, 9.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.300021 5 C py 89 -1.153865 4 O py
157 1.116392 6 Cl s 192 -1.118931 7 Cl s
93 0.962941 4 O py 85 0.890251 4 O py
125 0.873226 5 C pz 90 -0.774618 4 O pz
97 -0.735228 4 O py 62 -0.654913 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130363D+00
MO Center= -5.1D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.597401 3 O s 7 1.329205 1 O px
122 1.250102 5 C s 38 1.102027 2 N px
10 -1.023573 1 O s 3 -0.924152 1 O px
54 -0.824099 2 N d 2 52 0.758812 2 N d 0
40 0.716392 2 N pz 39 -0.706174 2 N py
Vector 201 Occ=0.000000D+00 E= 5.145069D+00
MO Center= -1.3D+00, -5.9D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.244556 5 C s 42 -1.938245 2 N px
157 -1.905097 6 Cl s 192 -1.904100 7 Cl s
227 -1.595193 8 Cl s 41 -1.444486 2 N s
68 -1.337936 3 O s 63 -1.122041 3 O pz
10 1.083418 1 O s 14 0.999571 1 O s
Vector 202 Occ=0.000000D+00 E= 5.278717D+00
MO Center= -2.1D-03, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.213383 5 C s 41 -1.665050 2 N s
91 1.650881 4 O s 157 -1.582781 6 Cl s
192 -1.582685 7 Cl s 64 -1.447551 3 O s
88 -1.284363 4 O px 37 1.118609 2 N s
38 -1.111348 2 N px 53 -1.063719 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.582072D+00
MO Center= 1.3D-01, -5.9D-01, 8.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.379058 4 O pz 95 1.031257 4 O s
10 -0.956474 1 O s 86 -0.933659 4 O pz
41 -0.868725 2 N s 53 -0.834449 2 N d 1
89 -0.791646 4 O py 40 0.702173 2 N pz
88 -0.654324 4 O px 117 0.558783 5 C pz
Vector 204 Occ=0.000000D+00 E= 5.899864D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.044607 2 N s 122 2.691000 5 C s
10 -2.242482 1 O s 64 -2.058222 3 O s
61 -1.253404 3 O px 41 -1.187446 2 N s
9 1.046562 1 O pz 95 -1.033500 4 O s
34 -0.809933 2 N px 57 0.767956 3 O px
Vector 205 Occ=0.000000D+00 E= 6.262235D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.554618 1 O s 64 -3.334636 3 O s
36 -1.740849 2 N pz 34 -1.659559 2 N px
38 -1.542548 2 N px 35 1.508469 2 N py
40 -1.416529 2 N pz 39 1.266805 2 N py
122 -1.273019 5 C s 9 -1.224906 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.642884D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.702343 1 O d -2 74 0.547654 3 O d 0
21 -0.463716 1 O d 1 23 -0.341134 1 O d -2
76 0.279289 3 O d 2 73 0.270622 3 O d -1
79 -0.260620 3 O d 0 22 0.229341 1 O d 2
26 0.223883 1 O d 1 19 -0.151078 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.656503D+00
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.532373 3 O d 0 72 -0.488476 3 O d -2
18 -0.454238 1 O d -2 157 0.424847 6 Cl s
192 -0.420286 7 Cl s 99 -0.352614 4 O d -2
73 0.312958 3 O d -1 20 0.306373 1 O d 0
124 0.304885 5 C py 79 -0.267414 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.720162D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.688644 5 C s 64 -1.381920 3 O s
10 1.275590 1 O s 41 -1.152992 2 N s
38 -0.922267 2 N px 22 0.853163 1 O d 2
40 -0.830195 2 N pz 123 -0.811423 5 C px
157 -0.790260 6 Cl s 192 -0.790698 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.745935D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.192596 5 C s 157 -1.951196 6 Cl s
192 -1.951698 7 Cl s 123 -1.837159 5 C px
41 -1.770463 2 N s 10 -0.883013 1 O s
73 -0.822018 3 O d -1 37 0.799134 2 N s
227 0.774252 8 Cl s 91 -0.757029 4 O s
Vector 210 Occ=0.000000D+00 E= 6.819332D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.535405 4 O d -2 120 -0.470485 5 C py
102 -0.423272 4 O d 1 20 0.413084 1 O d 0
141 -0.370578 6 Cl s 176 0.371448 7 Cl s
103 0.345416 4 O d 2 76 0.331618 3 O d 2
104 -0.330192 4 O d -2 72 0.315105 3 O d -2
Vector 211 Occ=0.000000D+00 E= 6.857042D+00
MO Center= -3.4D-01, -6.9D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.624909 4 O d -2 72 -0.487179 3 O d -2
101 -0.437386 4 O d 0 104 -0.393109 4 O d -2
77 0.332932 3 O d -2 102 -0.325202 4 O d 1
75 0.305265 3 O d 1 20 -0.302516 1 O d 0
100 -0.289709 4 O d -1 106 0.286404 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.871394D+00
MO Center= -4.9D-01, -7.1D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.918549 5 C s 95 -1.553945 4 O s
157 -1.234283 6 Cl s 192 -1.231557 7 Cl s
123 -1.007317 5 C px 37 0.859867 2 N s
118 0.762206 5 C s 91 -0.679347 4 O s
41 -0.659261 2 N s 10 -0.617905 1 O s
Vector 213 Occ=0.000000D+00 E= 6.888758D+00
MO Center= -8.9D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668687 1 O d 0 22 0.497581 1 O d 2
25 -0.476434 1 O d 0 39 -0.404163 2 N py
192 0.369359 7 Cl s 157 -0.362200 6 Cl s
27 -0.353133 1 O d 2 76 -0.331804 3 O d 2
124 -0.330856 5 C py 74 -0.324285 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969864D+00
MO Center= -5.8D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.776039 4 O d 0 120 -0.568249 5 C py
106 -0.552307 4 O d 0 103 0.500631 4 O d 2
121 -0.381080 5 C pz 72 -0.368594 3 O d -2
108 -0.353091 4 O d 2 100 0.348848 4 O d -1
141 -0.332363 6 Cl s 176 0.332308 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.997079D+00
MO Center= -3.1D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.790654 5 C s 95 -1.372611 4 O s
157 -1.157635 6 Cl s 192 -1.157643 7 Cl s
64 -0.895349 3 O s 123 -0.799553 5 C px
118 0.694862 5 C s 38 -0.653952 2 N px
91 -0.649978 4 O s 10 0.615282 1 O s
Vector 216 Occ=0.000000D+00 E= 7.072625D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.680503 5 C s 37 2.296548 2 N s
95 -2.307241 4 O s 157 -1.739171 6 Cl s
192 -1.741058 7 Cl s 118 1.709412 5 C s
91 -1.540998 4 O s 123 -1.010760 5 C px
121 0.816611 5 C pz 38 0.734107 2 N px
Vector 217 Occ=0.000000D+00 E= 7.192135D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.271435 2 N s 14 -2.876414 1 O s
10 -2.142835 1 O s 122 -1.410998 5 C s
40 1.355437 2 N pz 13 1.306675 1 O pz
64 -1.150989 3 O s 12 -1.005739 1 O py
44 1.004128 2 N pz 41 0.945465 2 N s
Vector 218 Occ=0.000000D+00 E= 7.200318D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.466905 3 O s 122 -2.732588 5 C s
37 -2.485609 2 N s 64 2.213242 3 O s
14 -1.977662 1 O s 38 1.884482 2 N px
65 1.560358 3 O px 157 1.162834 6 Cl s
192 1.162311 7 Cl s 42 1.138277 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278498D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.473662 5 C s 37 1.421877 2 N s
91 -1.381926 4 O s 122 1.116376 5 C s
14 -1.031531 1 O s 95 -1.004473 4 O s
123 -0.893089 5 C px 119 0.743923 5 C px
10 -0.717696 1 O s 68 0.714179 3 O s
Vector 220 Occ=0.000000D+00 E= 7.410572D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.620032 5 C s 94 1.527224 4 O pz
37 -1.393957 2 N s 41 1.315390 2 N s
95 -1.089367 4 O s 93 -0.885525 4 O py
121 0.773218 5 C pz 107 0.737374 4 O d 1
108 0.719161 4 O d 2 102 -0.697433 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.744911D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264706 6 Cl s 174 -2.264023 7 Cl s
138 -1.894063 6 Cl s 173 1.893489 7 Cl s
140 -1.481716 6 Cl s 175 1.481300 7 Cl s
157 -1.406135 6 Cl s 192 1.404610 7 Cl s
141 1.307931 6 Cl s 176 -1.307694 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.760824D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.210139 8 Cl s 227 -2.988094 8 Cl s
123 2.829467 5 C px 208 -2.679625 8 Cl s
122 -2.549433 5 C s 157 2.217603 6 Cl s
192 2.218446 7 Cl s 210 -2.131620 8 Cl s
211 1.945991 8 Cl s 41 1.518851 2 N s
Vector 223 Occ=0.000000D+00 E= 9.778729D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.129126 5 C s 41 -2.780762 2 N s
123 -2.596973 5 C px 139 -2.278349 6 Cl s
174 -2.279043 7 Cl s 157 -2.261302 6 Cl s
192 -2.261506 7 Cl s 138 1.897252 6 Cl s
173 1.897830 7 Cl s 141 -1.598926 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350899D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.213571 5 C s 109 2.029124 5 C s
122 1.433135 5 C s 114 0.736728 5 C s
118 -0.598010 5 C s 157 -0.562295 6 Cl s
192 -0.562164 7 Cl s 91 -0.556785 4 O s
94 0.360507 4 O pz 41 -0.349348 2 N s
Vector 225 Occ=0.000000D+00 E= 2.583469D+01
MO Center= -3.7D-01, 6.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.249947 6 Cl py 143 2.229006 6 Cl py
182 1.898907 7 Cl pz 179 1.881236 7 Cl pz
149 -1.587335 6 Cl py 180 1.375150 7 Cl px
177 1.362351 7 Cl px 185 -1.339689 7 Cl pz
183 -0.970032 7 Cl px 152 0.841753 6 Cl py
Vector 226 Occ=0.000000D+00 E= 2.584668D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.343704 8 Cl py 213 2.322228 8 Cl py
219 -1.655348 8 Cl py 217 1.572392 8 Cl pz
214 1.557984 8 Cl pz 180 -1.251020 7 Cl px
177 -1.239445 7 Cl px 145 1.207037 6 Cl px
142 1.195866 6 Cl px 220 -1.110573 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589275D+01
MO Center= 1.1D+00, 4.0D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.829395 8 Cl pz 214 -1.813401 8 Cl pz
122 1.757145 5 C s 180 -1.503010 7 Cl px
216 1.497246 8 Cl py 177 -1.489769 7 Cl px
213 1.484183 8 Cl py 145 -1.430072 6 Cl px
142 -1.417487 6 Cl px 215 -1.321293 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600561D+01
MO Center= -2.3D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.687233 5 C s 182 -2.198013 7 Cl pz
179 -2.181106 7 Cl pz 146 1.631709 6 Cl py
143 1.619254 6 Cl py 185 1.571763 7 Cl pz
147 -1.550085 6 Cl pz 144 -1.537927 6 Cl pz
149 -1.168140 6 Cl py 157 -1.158699 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607144D+01
MO Center= 1.5D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.677184 6 Cl pz 144 1.665388 6 Cl pz
182 -1.431493 7 Cl pz 179 -1.421439 7 Cl pz
216 1.404840 8 Cl py 213 1.395081 8 Cl py
180 1.240363 7 Cl px 177 1.231649 7 Cl px
150 -1.206630 6 Cl pz 145 -1.160314 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607547D+01
MO Center= 4.3D-01, 5.0D-01, -8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.752776 7 Cl px 177 1.740544 7 Cl px
217 -1.713855 8 Cl pz 214 -1.702112 8 Cl pz
145 1.451378 6 Cl px 142 1.441293 6 Cl px
146 -1.317767 6 Cl py 143 -1.308552 6 Cl py
183 -1.262027 7 Cl px 220 1.236473 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.709477D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.251009 7 Cl py 181 2.245001 7 Cl py
184 -1.763710 7 Cl py 144 1.726518 6 Cl pz
147 1.721939 6 Cl pz 142 1.632641 6 Cl px
145 1.628452 6 Cl px 150 -1.352278 6 Cl pz
187 1.344017 7 Cl py 148 -1.276152 6 Cl px
Vector 232 Occ=0.000000D+00 E= 2.730875D+01
MO Center= 1.5D+00, 3.3D-01, -9.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.019316 8 Cl px 215 3.006456 8 Cl px
122 -2.735420 5 C s 227 2.519547 8 Cl s
218 -2.383510 8 Cl px 118 1.815446 5 C s
221 1.807289 8 Cl px 211 -1.502130 8 Cl s
123 -1.282254 5 C px 142 -0.981672 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746850D+01
MO Center= -6.7D-02, 5.8D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.443385 5 C s 157 -2.314665 6 Cl s
192 -2.314494 7 Cl s 178 -2.295115 7 Cl py
181 -2.282732 7 Cl py 123 -2.005611 5 C px
144 1.871379 6 Cl pz 147 1.861410 6 Cl pz
184 1.824548 7 Cl py 119 1.738086 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545474D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302954 2 N s 28 2.151201 2 N s
64 -0.580736 3 O s 33 0.566456 2 N s
10 -0.509782 1 O s 37 0.400123 2 N s
41 -0.390326 2 N s 38 -0.272541 2 N px
65 -0.257669 3 O px 13 0.215075 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986184D+01
MO Center= -9.4D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.852551 1 O s 1 1.774151 1 O s
56 -1.367150 3 O s 55 1.309180 3 O s
122 0.960717 5 C s 41 -0.724862 2 N s
83 -0.455861 4 O s 10 -0.452353 1 O s
14 0.437936 1 O s 82 0.436620 4 O s
Vector 236 Occ=0.000000D+00 E= 4.988991D+01
MO Center= -2.1D-01, -5.9D-01, 9.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.957624 4 O s 82 1.873406 4 O s
56 1.226985 3 O s 55 -1.174152 3 O s
91 -0.806199 4 O s 118 0.480532 5 C s
2 -0.423794 1 O s 1 0.405613 1 O s
68 -0.399778 3 O s 37 0.346509 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993919D+01
MO Center= -7.8D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464789 3 O s 55 -1.400098 3 O s
2 -1.380087 1 O s 1 1.319217 1 O s
83 1.217004 4 O s 82 -1.163275 4 O s
91 0.516428 4 O s 64 0.511837 3 O s
14 0.462985 1 O s 68 -0.454354 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157418D+02
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356979 6 Cl s 172 -1.356624 7 Cl s
136 -1.090854 6 Cl s 171 1.090569 7 Cl s
138 -1.030966 6 Cl s 173 1.030697 7 Cl s
139 0.706423 6 Cl s 174 -0.706240 7 Cl s
140 -0.336237 6 Cl s 175 0.336157 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157582D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.852330 8 Cl s 206 -1.488923 8 Cl s
208 -1.408349 8 Cl s 209 0.966600 8 Cl s
227 -0.611159 8 Cl s 123 0.480804 5 C px
210 -0.466240 8 Cl s 211 0.425160 8 Cl s
157 0.359319 6 Cl s 192 0.359608 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157923D+02
MO Center= -2.9D-01, 6.2D-01, -8.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.309969 6 Cl s 172 -1.310095 7 Cl s
122 1.254438 5 C s 136 1.052828 6 Cl s
171 1.052929 7 Cl s 138 0.997135 6 Cl s
173 0.997231 7 Cl s 123 -0.735420 5 C px
41 -0.688439 2 N s 139 -0.686493 6 Cl s
center of mass
--------------
x = 0.01344071 y = 0.01646558 z = -0.02868687
moments of inertia (a.u.)
------------------
1741.769593520582 -176.629032222925 356.075302187041
-176.629032222925 1899.985557361724 272.534909277464
356.075302187041 272.534909277464 1532.390282556120
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.037765 -0.101888 -0.101888 0.166011
1 0 1 0 0.066006 0.002056 0.002056 0.061894
1 0 0 1 -0.086159 0.031029 0.031029 -0.148217
2 2 0 0 -48.349662 -231.472826 -231.472826 414.595990
2 1 1 0 0.569901 -43.467106 -43.467106 87.504112
2 1 0 1 -0.403854 88.126287 88.126287 -176.656428
2 0 2 0 -47.941923 -192.486455 -192.486455 337.030986
2 0 1 1 1.398803 69.433428 69.433428 -137.468052
2 0 0 2 -48.843801 -285.034644 -285.034644 521.225486
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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=C1Cl3N1O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000017 -0.000135 0.000048
2 N -1.556647 -1.687003 2.988895 0.000139 0.000272 -0.000043
3 O -3.478355 -0.801659 2.253939 -0.000068 -0.000087 -0.000012
4 O 0.853171 -1.139485 1.437525 -0.000028 -0.000011 -0.000064
5 C 0.659891 0.336073 -0.701741 0.000170 -0.000080 0.000063
6 Cl -1.327693 -1.052117 -3.085583 -0.000063 -0.000024 -0.000048
7 Cl -0.395509 3.497934 -0.031623 -0.000036 0.000076 0.000005
8 Cl 3.848154 0.446249 -1.838959 -0.000097 -0.000011 0.000051
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 22.36 |
----------------------------------------
| WALL | 0.02 | 22.36 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -1699.14184938 -3.4D-07 0.00011 0.00006 0.00053 0.00108 954.4
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18347 0.00011
2 Stretch 2 3 1.18528 0.00003
3 Stretch 2 4 1.54405 -0.00005
4 Stretch 4 5 1.37902 -0.00008
5 Stretch 5 6 1.79922 0.00008
6 Stretch 5 7 1.79923 0.00008
7 Stretch 5 8 1.79222 -0.00011
8 Bend 1 2 3 134.08443 -0.00004
9 Bend 1 2 4 108.53141 0.00001
10 Bend 2 4 5 118.78077 0.00000
11 Bend 3 2 4 117.38411 0.00003
12 Bend 4 5 6 112.81356 -0.00000
13 Bend 4 5 7 112.81674 0.00002
14 Bend 4 5 8 102.95841 -0.00003
15 Bend 6 5 7 109.65846 -0.00001
16 Bend 6 5 8 109.15761 0.00002
17 Bend 7 5 8 109.15583 0.00001
18 Torsion 1 2 4 5 179.96700 -0.00010
19 Torsion 2 4 5 6 -62.47885 0.00001
20 Torsion 2 4 5 7 62.47464 0.00000
21 Torsion 2 4 5 8 179.99760 0.00000
22 Torsion 3 2 4 5 0.04193 0.00009
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -1699.14184938 -3.4D-07 0.00011 0.00006 0.00053 0.00108 954.4
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18347 0.00011
2 Stretch 2 3 1.18528 0.00003
3 Stretch 2 4 1.54405 -0.00005
4 Stretch 4 5 1.37902 -0.00008
5 Stretch 5 6 1.79922 0.00008
6 Stretch 5 7 1.79923 0.00008
7 Stretch 5 8 1.79222 -0.00011
8 Bend 1 2 3 134.08443 -0.00004
9 Bend 1 2 4 108.53141 0.00001
10 Bend 2 4 5 118.78077 0.00000
11 Bend 3 2 4 117.38411 0.00003
12 Bend 4 5 6 112.81356 -0.00000
13 Bend 4 5 7 112.81674 0.00002
14 Bend 4 5 8 102.95841 -0.00003
15 Bend 6 5 7 109.65846 -0.00001
16 Bend 6 5 8 109.15761 0.00002
17 Bend 7 5 8 109.15583 0.00001
18 Torsion 1 2 4 5 179.96700 -0.00010
19 Torsion 2 4 5 6 -62.47885 0.00001
20 Torsion 2 4 5 7 62.47464 0.00000
21 Torsion 2 4 5 8 179.99760 0.00000
22 Torsion 3 2 4 5 0.04193 0.00009
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 -0.53046920 -1.57307944 2.50453454
2 N 7.0000 -0.82374200 -0.89272344 1.58165502
3 O 8.0000 -1.84066615 -0.42421980 1.19273329
4 O 8.0000 0.45147885 -0.60298934 0.76070556
5 C 6.0000 0.34919938 0.17784245 -0.37134555
6 Cl 17.0000 -0.70258476 -0.55675636 -1.63282045
7 Cl 17.0000 -0.20929455 1.85102725 -0.01673426
8 Cl 17.0000 2.03635571 0.23614505 -0.97313541
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 654.8899159122
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1660105369 0.0618939684 -0.1482173179
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.18347 -0.04524
2 Stretch 2 3 1.18528 -0.04224
3 Stretch 2 4 1.54405 0.14880
4 Stretch 4 5 1.37902 -0.03341
5 Stretch 5 6 1.79922 0.01409
6 Stretch 5 7 1.79923 0.01410
7 Stretch 5 8 1.79222 -0.03383
8 Bend 1 2 3 134.08443 4.69100
9 Bend 1 2 4 108.53141 -3.62927
10 Bend 2 4 5 118.78077 4.14878
11 Bend 3 2 4 117.38411 -1.06179
12 Bend 4 5 6 112.81356 -0.94974
13 Bend 4 5 7 112.81674 -0.93377
14 Bend 4 5 8 102.95841 -1.84409
15 Bend 6 5 7 109.65846 -3.94184
16 Bend 6 5 8 109.15761 4.35134
17 Bend 7 5 8 109.15583 4.34185
18 Torsion 1 2 4 5 179.96700 -0.06067
19 Torsion 2 4 5 6 -62.47885 3.59830
20 Torsion 2 4 5 7 62.47464 -3.64295
21 Torsion 2 4 5 8 179.99760 -0.02413
22 Torsion 3 2 4 5 0.04193 0.01015
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.23643 | 1.18347
3 O | 2 N | 2.23986 | 1.18528
5 C | 4 O | 2.60597 | 1.37902
6 Cl | 5 C | 3.40004 | 1.79922
7 Cl | 5 C | 3.40004 | 1.79923
8 Cl | 5 C | 3.38680 | 1.79222
------------------------------------------------------------------------------
number of included internuclear distances: 6
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 134.08
4 O | 5 C | 6 Cl | 112.81
4 O | 5 C | 7 Cl | 112.82
4 O | 5 C | 8 Cl | 102.96
6 Cl | 5 C | 7 Cl | 109.66
6 Cl | 5 C | 8 Cl | 109.16
7 Cl | 5 C | 8 Cl | 109.16
------------------------------------------------------------------------------
number of included internuclear angles: 7
==============================================================================
Task times cpu: 954.3s wall: 954.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 955.8
Time prior to 1st pass: 955.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418494660 -2.35D+03 5.75D-07 2.07D-09 964.0
d= 0,ls=0.0,diis 2 -1699.1418494658 1.76D-10 2.60D-07 4.00D-09 972.2
Total DFT energy = -1699.141849465798
One electron energy = -3645.008021253913
Coulomb energy = 1413.669444387622
Exchange-Corr. energy = -122.693188511736
Nuclear repulsion energy = 654.889915912229
Numeric. integr. density = 88.000001603441
Total iterative time = 16.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015934D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 3.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.654054 7 Cl s 171 0.411597 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015888D+02
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 3.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.654054 6 Cl s 136 0.411597 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.924745D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551282 3 O s 56 0.469701 3 O s
Vector 5 Occ=2.000000D+00 E=-1.924667D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551301 4 O s 83 0.469693 4 O s
Vector 6 Occ=2.000000D+00 E=-1.924413D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551286 1 O s 2 0.469712 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465568D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557537 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.043227D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563357 5 C s 110 0.463508 5 C s
Vector 9 Occ=2.000000D+00 E=-9.507633D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610145 8 Cl s 208 0.497732 8 Cl s
207 -0.326969 8 Cl s 206 -0.121798 8 Cl s
210 0.060531 8 Cl s 227 0.045353 8 Cl s
123 -0.042125 5 C px 122 0.036402 5 C s
157 -0.032863 6 Cl s 192 -0.032870 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.503281D+00
MO Center= -2.1D-01, 1.8D+00, -1.9D-02, r^2= 7.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.609718 7 Cl s 173 0.497372 7 Cl s
172 -0.326738 7 Cl s 171 -0.121712 7 Cl s
175 0.060698 7 Cl s 122 0.050270 5 C s
157 -0.036575 6 Cl s 176 -0.030953 7 Cl s
41 -0.028467 2 N s 123 -0.027566 5 C px
Vector 11 Occ=2.000000D+00 E=-9.503273D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 7.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.609725 6 Cl s 138 0.497369 6 Cl s
137 -0.326737 6 Cl s 136 -0.121712 6 Cl s
140 0.060654 6 Cl s 122 0.046619 5 C s
192 -0.036132 7 Cl s 141 -0.030791 6 Cl s
41 -0.026415 2 N s
Vector 12 Occ=2.000000D+00 E=-7.273255D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.159783 8 Cl px 214 -0.417493 8 Cl pz
215 0.313636 8 Cl px 217 -0.112903 8 Cl pz
218 0.050023 8 Cl px 213 0.042659 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.268651D+00
MO Center= -2.1D-01, 1.8D+00, -1.9D-02, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.147747 7 Cl py 177 -0.365540 7 Cl px
181 0.310377 7 Cl py 179 0.259851 7 Cl pz
180 -0.098850 7 Cl px 182 0.070269 7 Cl pz
184 0.049505 7 Cl py 144 0.036682 6 Cl pz
142 0.030145 6 Cl px
Vector 14 Occ=2.000000D+00 E=-7.268643D+00
MO Center= -7.0D-01, -5.5D-01, -1.6D+00, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.861988 6 Cl pz 142 0.707963 6 Cl px
143 0.523670 6 Cl py 147 0.233102 6 Cl pz
145 0.191449 6 Cl px 146 0.141612 6 Cl py
178 -0.048850 7 Cl py 150 0.037178 6 Cl pz
148 0.030541 6 Cl px
Vector 15 Occ=2.000000D+00 E=-7.261888D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.942326 8 Cl pz 213 -0.708030 8 Cl py
212 0.365251 8 Cl px 217 0.254732 8 Cl pz
216 -0.191396 8 Cl py 215 0.098733 8 Cl px
220 0.039784 8 Cl pz 219 -0.029896 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.261661D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.009740 8 Cl py 214 0.678420 8 Cl pz
216 0.272951 8 Cl py 212 0.207074 8 Cl px
217 0.183389 8 Cl pz 215 0.055976 8 Cl px
219 0.042625 8 Cl py 220 0.028639 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.257626D+00
MO Center= -2.1D-01, 1.8D+00, -1.8D-02, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.159290 7 Cl pz 178 -0.341311 7 Cl py
182 0.313380 7 Cl pz 177 -0.247572 7 Cl px
181 -0.092265 7 Cl py 180 -0.066924 7 Cl px
185 0.048983 7 Cl pz
Vector 18 Occ=2.000000D+00 E=-7.257618D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.859312 6 Cl py 144 -0.811734 6 Cl pz
142 0.352718 6 Cl px 146 0.232289 6 Cl py
147 -0.219429 6 Cl pz 145 0.095347 6 Cl px
149 0.036311 6 Cl py 150 -0.034291 6 Cl pz
179 -0.028350 7 Cl pz
Vector 19 Occ=2.000000D+00 E=-7.257447D+00
MO Center= -2.1D-01, 1.8D+00, -1.7D-02, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.151877 7 Cl px 179 0.331873 7 Cl pz
180 0.311375 7 Cl px 178 0.291723 7 Cl py
182 0.089711 7 Cl pz 181 0.078858 7 Cl py
183 0.048648 7 Cl px
Vector 20 Occ=2.000000D+00 E=-7.257439D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.946163 6 Cl px 143 -0.713170 6 Cl py
144 -0.343842 6 Cl pz 145 0.255766 6 Cl px
146 -0.192783 6 Cl py 147 -0.092948 6 Cl pz
148 0.039959 6 Cl px 149 -0.030123 6 Cl py
Vector 21 Occ=2.000000D+00 E=-1.340466D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420641 2 N s 60 0.266806 3 O s
6 0.263568 1 O s 10 0.177401 1 O s
64 0.175679 3 O s 29 -0.146685 2 N s
37 0.116555 2 N s 41 0.114581 2 N s
87 0.096598 4 O s 91 0.096400 4 O s
Vector 22 Occ=2.000000D+00 E=-1.175864D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357352 1 O s 60 -0.355395 3 O s
64 -0.264337 3 O s 10 0.261947 1 O s
34 0.136439 2 N px 36 0.136354 2 N pz
2 -0.123375 1 O s 56 0.122897 3 O s
35 -0.119470 2 N py 30 0.098771 2 N px
Vector 23 Occ=2.000000D+00 E=-1.132380D+00
MO Center= 2.5D-01, -4.4D-01, 5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.474377 4 O s 91 0.409326 4 O s
114 0.224829 5 C s 83 -0.165371 4 O s
82 -0.103334 4 O s 122 -0.099275 5 C s
60 -0.097079 3 O s 95 -0.093292 4 O s
6 -0.083686 1 O s 110 -0.080183 5 C s
Vector 24 Occ=2.000000D+00 E=-9.392462D-01
MO Center= 3.6D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.539614 5 C s 123 -0.290015 5 C px
157 -0.279075 6 Cl s 192 -0.279110 7 Cl s
210 -0.278798 8 Cl s 211 -0.266101 8 Cl s
140 -0.257796 6 Cl s 175 -0.257823 7 Cl s
141 -0.250401 6 Cl s 176 -0.250418 7 Cl s
Vector 25 Occ=2.000000D+00 E=-8.644278D-01
MO Center= 9.4D-01, 3.4D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.477021 8 Cl s 211 0.428540 8 Cl s
209 -0.311192 8 Cl s 140 -0.263656 6 Cl s
175 -0.264045 7 Cl s 141 -0.239781 6 Cl s
176 -0.240133 7 Cl s 139 0.172690 6 Cl s
174 0.172944 7 Cl s 208 -0.167966 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.613452D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.431264 6 Cl s 175 -0.431019 7 Cl s
141 0.390963 6 Cl s 176 -0.390744 7 Cl s
139 -0.281957 6 Cl s 174 0.281797 7 Cl s
138 -0.152312 6 Cl s 173 0.152225 7 Cl s
157 -0.105975 6 Cl s 192 0.106002 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.559831D-01
MO Center= -9.3D-02, -5.7D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.261085 2 N s 33 0.252177 2 N s
210 0.203752 8 Cl s 10 -0.198224 1 O s
6 -0.196707 1 O s 64 -0.193101 3 O s
211 0.193084 8 Cl s 122 -0.183028 5 C s
60 -0.166391 3 O s 90 0.165915 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.543670D-01
MO Center= -9.3D-01, -6.8D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312564 3 O s 60 0.281666 3 O s
33 -0.263611 2 N s 10 0.257031 1 O s
6 0.221549 1 O s 37 -0.190847 2 N s
114 -0.176946 5 C s 61 -0.131431 3 O px
34 0.123274 2 N px 118 -0.115906 5 C s
Vector 29 Occ=2.000000D+00 E=-6.258853D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277279 2 N py 36 0.186156 2 N pz
31 0.183423 2 N py 39 0.160836 2 N py
62 0.153829 3 O py 8 0.151467 1 O py
32 0.123142 2 N pz 66 0.111532 3 O py
40 0.107973 2 N pz 12 0.107075 1 O py
Vector 30 Occ=2.000000D+00 E=-6.085710D-01
MO Center= -2.2D-01, -1.5D-01, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.492709 5 C s 114 -0.260437 5 C s
118 -0.237087 5 C s 141 0.204528 6 Cl s
176 0.204538 7 Cl s 140 0.190550 6 Cl s
175 0.190556 7 Cl s 87 0.169475 4 O s
91 0.165598 4 O s 10 -0.162008 1 O s
Vector 31 Occ=2.000000D+00 E=-5.953268D-01
MO Center= -1.0D+00, -8.2D-01, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.285373 1 O s 64 -0.277446 3 O s
6 0.212373 1 O s 60 -0.207387 3 O s
61 0.199318 3 O px 9 0.180877 1 O pz
34 -0.154834 2 N px 57 0.140519 3 O px
36 -0.133210 2 N pz 5 0.128146 1 O pz
Vector 32 Occ=2.000000D+00 E=-5.301984D-01
MO Center= 8.3D-01, -1.1D-01, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.249861 8 Cl px 211 0.223221 8 Cl s
122 -0.181440 5 C s 115 -0.173527 5 C px
210 0.169174 8 Cl s 212 -0.166682 8 Cl px
117 0.154625 5 C pz 88 -0.144669 4 O px
91 -0.142836 4 O s 90 -0.131802 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.245809D-01
MO Center= -4.4D-02, 2.4D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.207346 5 C py 187 -0.201963 7 Cl py
141 0.173149 6 Cl s 176 -0.173145 7 Cl s
151 -0.164494 6 Cl px 153 -0.159956 6 Cl pz
89 0.143794 4 O py 117 0.139214 5 C pz
140 0.137725 6 Cl s 175 -0.137724 7 Cl s
Vector 34 Occ=2.000000D+00 E=-4.862693D-01
MO Center= 6.1D-02, -1.1D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.299625 5 C s 91 -0.210039 4 O s
123 -0.187476 5 C px 115 0.182305 5 C px
87 -0.177962 4 O s 221 -0.157934 8 Cl px
157 -0.151726 6 Cl s 192 -0.151754 7 Cl s
152 -0.143809 6 Cl py 187 0.142555 7 Cl py
Vector 35 Occ=2.000000D+00 E=-4.079846D-01
MO Center= 3.6D-02, -3.7D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.245225 4 O px 92 0.217970 4 O px
84 0.168420 4 O px 7 0.161166 1 O px
11 0.143188 1 O px 223 0.139945 8 Cl pz
61 0.138581 3 O px 221 0.130015 8 Cl px
186 -0.127673 7 Cl px 222 -0.120462 8 Cl py
Vector 36 Occ=2.000000D+00 E=-4.016634D-01
MO Center= -8.8D-01, -8.0D-01, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.253308 1 O py 62 -0.223197 3 O py
12 0.216653 1 O py 66 -0.194691 3 O py
4 0.173300 1 O py 9 0.170354 1 O pz
58 -0.153204 3 O py 63 -0.150029 3 O pz
13 0.145701 1 O pz 67 -0.130882 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.958337D-01
MO Center= 2.9D-02, -1.9D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.259586 4 O py 93 0.239006 4 O py
85 0.178958 4 O py 90 0.174309 4 O pz
94 0.160511 4 O pz 151 0.158800 6 Cl px
62 -0.149467 3 O py 222 -0.143491 8 Cl py
66 -0.127793 3 O py 186 -0.122824 7 Cl px
Vector 38 Occ=2.000000D+00 E=-3.857462D-01
MO Center= -8.2D-01, -8.0D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.321039 1 O px 11 0.276392 1 O px
3 0.221084 1 O px 63 0.216522 3 O pz
67 0.188067 3 O pz 59 0.150129 3 O pz
62 -0.130313 3 O py 186 0.126737 7 Cl px
151 0.109356 6 Cl px 66 -0.106792 3 O py
Vector 39 Occ=2.000000D+00 E=-3.722628D-01
MO Center= -1.9D-01, 3.7D-01, -5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.305069 7 Cl pz 152 -0.261263 6 Cl py
153 0.212286 6 Cl pz 179 -0.189907 7 Cl pz
191 0.186941 7 Cl pz 143 0.162697 6 Cl py
155 -0.162217 6 Cl py 122 0.156479 5 C s
185 0.143155 7 Cl pz 144 -0.132587 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.676301D-01
MO Center= 6.5D-01, 2.4D-01, -5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288360 8 Cl py 153 0.246676 6 Cl pz
187 0.245925 7 Cl py 223 0.193598 8 Cl pz
225 0.182022 8 Cl py 213 -0.179346 8 Cl py
144 -0.156968 6 Cl pz 178 -0.157411 7 Cl py
156 0.140651 6 Cl pz 190 0.137961 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.577364D-01
MO Center= 2.0D-01, 1.0D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.288315 8 Cl pz 186 -0.219804 7 Cl px
151 -0.200948 6 Cl px 214 -0.178815 8 Cl pz
222 -0.178340 8 Cl py 226 0.174726 8 Cl pz
63 0.160726 3 O pz 88 -0.149095 4 O px
67 0.144374 3 O pz 92 -0.140518 4 O px
Vector 42 Occ=2.000000D+00 E=-3.396876D-01
MO Center= 6.9D-01, 3.6D-01, -7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.263716 8 Cl pz 151 0.235037 6 Cl px
186 0.231888 7 Cl px 222 -0.222771 8 Cl py
221 0.221399 8 Cl px 226 0.177139 8 Cl pz
188 -0.171919 7 Cl pz 214 -0.162154 8 Cl pz
153 -0.160521 6 Cl pz 154 0.152616 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.374494D-01
MO Center= -1.6D-01, 4.7D-01, -6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.380832 7 Cl pz 152 0.336437 6 Cl py
191 0.250090 7 Cl pz 179 -0.233194 7 Cl pz
155 0.220183 6 Cl py 143 -0.205569 6 Cl py
153 -0.177253 6 Cl pz 185 0.176988 7 Cl pz
149 0.155886 6 Cl py 222 0.146991 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.265001D-01
MO Center= 3.2D-01, 5.0D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.335998 7 Cl px 222 -0.282356 8 Cl py
151 -0.277018 6 Cl px 189 0.229850 7 Cl px
177 -0.204717 7 Cl px 152 0.193843 6 Cl py
225 -0.192100 8 Cl py 154 -0.189304 6 Cl px
223 -0.189540 8 Cl pz 213 0.171611 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.168952D-01
MO Center= -9.6D-01, -9.1D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367614 2 N py 35 0.318011 2 N py
192 0.252478 7 Cl s 157 -0.248943 6 Cl s
40 0.246189 2 N pz 66 -0.245181 3 O py
12 -0.243181 1 O py 36 0.212824 2 N pz
8 -0.210417 1 O py 31 0.211201 2 N py
Vector 46 Occ=0.000000D+00 E=-8.725051D-02
MO Center= 1.4D-01, -4.6D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.079114 2 N s 227 -1.081261 8 Cl s
123 0.943553 5 C px 37 0.589710 2 N s
157 0.522767 6 Cl s 192 0.520349 7 Cl s
68 -0.385563 3 O s 228 0.308222 8 Cl px
91 -0.291426 4 O s 33 0.267640 2 N s
Vector 47 Occ=0.000000D+00 E=-7.164039D-02
MO Center= 1.5D-01, 5.1D-01, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.385730 5 C s 157 -1.674462 6 Cl s
192 -1.674068 7 Cl s 227 -1.127869 8 Cl s
118 0.871111 5 C s 125 -0.581332 5 C pz
194 0.504917 7 Cl py 124 0.452844 5 C py
114 0.441629 5 C s 41 -0.411730 2 N s
Vector 48 Occ=0.000000D+00 E=-1.571907D-02
MO Center= -1.8D-01, 4.9D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.241827 7 Cl s 157 1.234857 6 Cl s
124 0.798448 5 C py 194 0.579598 7 Cl py
125 0.537123 5 C pz 120 0.472299 5 C py
160 0.458046 6 Cl pz 158 0.416086 6 Cl px
121 0.317856 5 C pz 190 0.317597 7 Cl py
Vector 49 Occ=0.000000D+00 E=-1.263420D-02
MO Center= 3.8D-01, 6.4D-02, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.577627 5 C s 123 -1.520092 5 C px
227 1.493888 8 Cl s 157 -1.477715 6 Cl s
192 -1.470749 7 Cl s 194 0.710695 7 Cl py
95 -0.650708 4 O s 160 -0.644783 6 Cl pz
14 -0.563705 1 O s 228 -0.541171 8 Cl px
Vector 50 Occ=0.000000D+00 E= 1.100570D-02
MO Center= 7.1D-01, 2.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.423821 8 Cl s 123 -3.573629 5 C px
122 -3.399628 5 C s 41 -2.686800 2 N s
228 -1.494779 8 Cl px 157 -1.104844 6 Cl s
192 -1.104976 7 Cl s 68 1.011255 3 O s
14 0.996933 1 O s 125 0.895447 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.726990D-02
MO Center= 3.7D-01, -2.4D-02, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.920544 2 N s 14 -2.274815 1 O s
122 1.354857 5 C s 192 -1.081732 7 Cl s
157 -1.068245 6 Cl s 44 1.021091 2 N pz
68 -0.858129 3 O s 125 -0.842202 5 C pz
228 -0.794863 8 Cl px 124 0.703968 5 C py
Vector 52 Occ=0.000000D+00 E= 3.838081D-02
MO Center= -4.9D-02, 3.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.913299 6 Cl s 192 -1.908992 7 Cl s
124 1.413461 5 C py 194 1.234245 7 Cl py
125 0.953469 5 C pz 160 0.891422 6 Cl pz
159 0.731762 6 Cl py 158 0.669520 6 Cl px
195 0.424637 7 Cl pz 190 -0.346607 7 Cl py
Vector 53 Occ=0.000000D+00 E= 4.367866D-02
MO Center= -5.2D-02, 3.0D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.923316 5 C s 123 -2.760429 5 C px
157 -2.674397 6 Cl s 192 -2.675651 7 Cl s
14 2.398072 1 O s 227 2.205221 8 Cl s
41 -1.640673 2 N s 44 -1.488795 2 N pz
68 -1.379090 3 O s 194 1.340117 7 Cl py
Vector 54 Occ=0.000000D+00 E= 7.058994D-02
MO Center= -8.8D-02, -1.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.705084 5 C s 125 -3.061313 5 C pz
124 2.044943 5 C py 157 -1.850718 6 Cl s
192 -1.846366 7 Cl s 227 -1.776940 8 Cl s
14 1.715199 1 O s 44 -1.421411 2 N pz
195 1.318499 7 Cl pz 159 -1.284847 6 Cl py
Vector 55 Occ=0.000000D+00 E= 7.416328D-02
MO Center= 3.9D-01, 3.0D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.989881 5 C py 192 -2.585873 7 Cl s
157 2.558084 6 Cl s 125 1.998004 5 C pz
229 -0.937626 8 Cl py 158 0.763053 6 Cl px
193 -0.755824 7 Cl px 230 -0.632776 8 Cl pz
123 0.601289 5 C px 195 0.498867 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 7.524182D-02
MO Center= 5.0D-01, 5.1D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.901915 5 C s 157 -3.365973 6 Cl s
192 -3.344033 7 Cl s 123 -2.804953 5 C px
68 -2.253036 3 O s 42 -1.869209 2 N px
41 1.387297 2 N s 95 1.078895 4 O s
124 0.928417 5 C py 159 -0.776106 6 Cl py
Vector 57 Occ=0.000000D+00 E= 8.390426D-02
MO Center= -1.1D-01, 1.2D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.296837 5 C px 68 -2.797857 3 O s
227 -2.473753 8 Cl s 42 -2.356109 2 N px
95 1.546901 4 O s 14 1.309071 1 O s
41 1.186688 2 N s 228 1.179296 8 Cl px
125 -1.083420 5 C pz 43 0.991076 2 N py
Vector 58 Occ=0.000000D+00 E= 9.107366D-02
MO Center= 4.6D-01, 3.7D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.997761 6 Cl s 192 -1.999625 7 Cl s
124 1.387558 5 C py 125 0.928874 5 C pz
229 0.569041 8 Cl py 154 0.547142 6 Cl px
190 0.504646 7 Cl py 120 0.461346 5 C py
225 -0.438326 8 Cl py 158 -0.434542 6 Cl px
Vector 59 Occ=0.000000D+00 E= 9.796287D-02
MO Center= 1.7D-01, 7.0D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.605289 5 C s 227 -8.082331 8 Cl s
41 7.504242 2 N s 125 -4.816695 5 C pz
123 4.327793 5 C px 124 2.347791 5 C py
157 -2.173504 6 Cl s 192 -2.174738 7 Cl s
95 -1.911852 4 O s 14 -1.772997 1 O s
Vector 60 Occ=0.000000D+00 E= 1.090993D-01
MO Center= 3.0D-01, 1.7D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 22.003836 5 C s 157 -10.808831 6 Cl s
192 -10.806714 7 Cl s 123 -7.968168 5 C px
41 -3.852890 2 N s 194 3.581927 7 Cl py
160 -3.073439 6 Cl pz 124 2.424325 5 C py
44 2.104504 2 N pz 159 -1.718906 6 Cl py
Vector 61 Occ=0.000000D+00 E= 1.185118D-01
MO Center= 3.3D-01, 1.7D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.172922 5 C s 227 -11.147006 8 Cl s
157 -9.612777 6 Cl s 192 -9.631460 7 Cl s
125 -5.297638 5 C pz 228 3.638986 8 Cl px
124 3.313495 5 C py 95 -3.170125 4 O s
42 2.680378 2 N px 158 -2.553081 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.189668D-01
MO Center= 7.2D-01, 4.6D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.888850 8 Cl py 124 1.729633 5 C py
157 1.477419 6 Cl s 192 -1.445794 7 Cl s
193 1.433179 7 Cl px 230 -1.265888 8 Cl pz
125 1.174347 5 C pz 158 -1.144248 6 Cl px
160 0.990885 6 Cl pz 194 0.773570 7 Cl py
Vector 63 Occ=0.000000D+00 E= 1.206116D-01
MO Center= -2.7D-01, 5.4D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.739866 5 C py 157 5.965215 6 Cl s
192 -5.968818 7 Cl s 125 4.530943 5 C pz
195 -1.890303 7 Cl pz 159 -1.689953 6 Cl py
160 1.517271 6 Cl pz 193 -1.381583 7 Cl px
123 1.370832 5 C px 158 1.273874 6 Cl px
Vector 64 Occ=0.000000D+00 E= 1.271610D-01
MO Center= -3.3D-01, -6.1D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.213252 5 C s 157 -10.257084 6 Cl s
192 -10.235709 7 Cl s 227 -7.291720 8 Cl s
68 -5.713499 3 O s 95 -4.045569 4 O s
14 3.859263 1 O s 44 -3.444756 2 N pz
123 -2.789055 5 C px 43 2.766261 2 N py
Vector 65 Occ=0.000000D+00 E= 1.360235D-01
MO Center= -3.9D-01, -3.2D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.963137 6 Cl s 192 -5.992172 7 Cl s
124 4.788810 5 C py 125 3.206871 5 C pz
43 -1.719934 2 N py 158 1.668389 6 Cl px
194 1.652117 7 Cl py 193 -1.202897 7 Cl px
44 -1.163626 2 N pz 160 1.077175 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.458387D-01
MO Center= 3.2D-01, 1.6D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.071963 5 C s 157 -9.198795 6 Cl s
192 -9.190845 7 Cl s 227 -7.028125 8 Cl s
41 -4.188929 2 N s 42 -3.556019 2 N px
194 2.698384 7 Cl py 123 2.420104 5 C px
158 -2.318321 6 Cl px 68 -1.941938 3 O s
Vector 67 Occ=0.000000D+00 E= 1.611237D-01
MO Center= -1.1D+00, -3.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 12.203994 5 C px 227 -11.395982 8 Cl s
157 8.595463 6 Cl s 192 8.607796 7 Cl s
122 -7.963857 5 C s 125 -3.207733 5 C pz
95 2.972607 4 O s 160 2.909420 6 Cl pz
194 -2.845285 7 Cl py 41 2.734738 2 N s
Vector 68 Occ=0.000000D+00 E= 1.710874D-01
MO Center= -2.9D-01, 4.3D-02, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.420232 6 Cl s 192 -5.407946 7 Cl s
194 2.256890 7 Cl py 160 1.809444 6 Cl pz
124 1.314978 5 C py 158 1.152315 6 Cl px
159 0.927936 6 Cl py 125 0.893855 5 C pz
141 -0.756881 6 Cl s 176 0.755895 7 Cl s
Vector 69 Occ=0.000000D+00 E= 1.778185D-01
MO Center= 4.3D-01, -5.2D-03, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.265421 2 N s 122 -8.843881 5 C s
125 -5.959897 5 C pz 123 3.446316 5 C px
124 3.298494 5 C py 44 -1.795755 2 N pz
14 -1.750887 1 O s 230 1.732478 8 Cl pz
42 1.317311 2 N px 195 1.309934 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.950279D-01
MO Center= -3.1D-01, 1.2D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 35.876325 5 C s 227 -16.416704 8 Cl s
157 -9.969972 6 Cl s 192 -9.968095 7 Cl s
125 -7.043678 5 C pz 228 4.361851 8 Cl px
124 4.285001 5 C py 41 -2.674942 2 N s
123 2.148090 5 C px 159 -2.003898 6 Cl py
Vector 71 Occ=0.000000D+00 E= 2.236267D-01
MO Center= -4.4D-02, -2.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.525038 5 C s 123 -22.630788 5 C px
157 -18.536491 6 Cl s 192 -18.520590 7 Cl s
227 15.561581 8 Cl s 41 -11.031976 2 N s
194 4.674247 7 Cl py 68 4.017688 3 O s
160 -4.027449 6 Cl pz 44 3.335249 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.408507D-01
MO Center= -9.4D-01, -7.0D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.260912 6 Cl s 192 -7.285996 7 Cl s
124 4.086537 5 C py 125 2.748563 5 C pz
194 2.158227 7 Cl py 160 2.008307 6 Cl pz
16 -1.381138 1 O py 70 1.084424 3 O py
17 -0.928989 1 O pz 43 0.871410 2 N py
Vector 73 Occ=0.000000D+00 E= 2.473755D-01
MO Center= -3.2D-01, -6.8D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 37.200156 5 C s 157 -18.644942 6 Cl s
192 -18.624363 7 Cl s 123 -14.092216 5 C px
41 -7.555542 2 N s 194 4.745783 7 Cl py
227 4.258559 8 Cl s 160 -3.920325 6 Cl pz
42 3.185183 2 N px 124 2.713878 5 C py
Vector 74 Occ=0.000000D+00 E= 2.528728D-01
MO Center= -3.6D-01, -6.4D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.239208 5 C s 227 -12.543214 8 Cl s
41 -9.044552 2 N s 123 6.566530 5 C px
42 -5.247522 2 N px 14 4.421127 1 O s
192 -3.020099 7 Cl s 228 2.596605 8 Cl px
230 -2.122265 8 Cl pz 69 1.996075 3 O px
Vector 75 Occ=0.000000D+00 E= 2.530441D-01
MO Center= -5.6D-01, -6.4D-01, 9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 6.048781 6 Cl s 124 5.928600 5 C py
192 -5.364828 7 Cl s 122 -4.180956 5 C s
125 3.647875 5 C pz 227 3.132132 8 Cl s
43 -3.079101 2 N py 41 2.252334 2 N s
70 1.763611 3 O py 44 -1.680976 2 N pz
Vector 76 Occ=0.000000D+00 E= 2.621766D-01
MO Center= -3.7D-01, -8.3D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.682987 8 Cl s 123 -10.258615 5 C px
122 -7.582992 5 C s 125 5.419981 5 C pz
44 -4.290007 2 N pz 228 -3.001148 8 Cl px
43 2.912870 2 N py 14 2.722053 1 O s
68 -2.144146 3 O s 41 -2.103052 2 N s
Vector 77 Occ=0.000000D+00 E= 2.724578D-01
MO Center= -3.9D-01, -4.7D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.982782 8 Cl s 123 -11.556574 5 C px
41 -7.692136 2 N s 122 -6.414178 5 C s
95 3.301402 4 O s 228 -2.910993 8 Cl px
14 2.804093 1 O s 125 2.502860 5 C pz
157 -2.393233 6 Cl s 192 -2.373352 7 Cl s
Vector 78 Occ=0.000000D+00 E= 2.957988D-01
MO Center= 8.6D-02, -6.5D-01, 9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.124654 5 C py 157 6.424968 6 Cl s
192 -6.435884 7 Cl s 125 4.785993 5 C pz
97 -2.913206 4 O py 43 2.855121 2 N py
98 -1.958838 4 O pz 44 1.913560 2 N pz
70 -1.524354 3 O py 123 1.446707 5 C px
Vector 79 Occ=0.000000D+00 E= 3.008889D-01
MO Center= 2.8D-01, -3.0D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 44.657136 5 C s 41 -20.669114 2 N s
157 -17.446598 6 Cl s 192 -17.452185 7 Cl s
123 -9.855644 5 C px 68 5.551908 3 O s
44 4.980631 2 N pz 96 -4.368670 4 O px
194 4.331594 7 Cl py 160 -3.430723 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.125476D-01
MO Center= -3.4D-01, -8.7D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.566511 5 C s 157 -11.359434 6 Cl s
192 -11.324093 7 Cl s 123 -5.391379 5 C px
68 -5.291275 3 O s 41 4.881077 2 N s
14 -4.530190 1 O s 42 -3.660396 2 N px
95 -3.655442 4 O s 194 2.907764 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.325602D-01
MO Center= 3.0D-01, 5.0D-01, -8.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.942552 5 C py 125 1.971679 5 C pz
194 -1.142318 7 Cl py 43 -1.008297 2 N py
190 0.961899 7 Cl py 229 -0.941468 8 Cl py
160 -0.878364 6 Cl pz 159 -0.846057 6 Cl py
97 -0.789685 4 O py 156 0.739382 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.341242D-01
MO Center= 6.4D-03, 7.4D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.813947 4 O s 42 -3.744674 2 N px
44 3.639673 2 N pz 227 -2.599225 8 Cl s
14 -2.402448 1 O s 228 1.851744 8 Cl px
43 -1.681078 2 N py 71 -1.619646 3 O pz
15 1.606883 1 O px 68 -1.287163 3 O s
Vector 83 Occ=0.000000D+00 E= 3.409647D-01
MO Center= -3.9D-01, -2.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.689534 5 C s 123 -12.943086 5 C px
227 11.235893 8 Cl s 68 -10.351016 3 O s
157 -8.724305 6 Cl s 192 -8.726916 7 Cl s
125 5.925983 5 C pz 42 -5.394578 2 N px
98 4.559124 4 O pz 95 -3.704727 4 O s
Vector 84 Occ=0.000000D+00 E= 3.656830D-01
MO Center= -2.7D-01, -3.7D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 31.330424 5 C s 157 -13.787627 6 Cl s
192 -13.795848 7 Cl s 123 -10.072571 5 C px
95 -9.427062 4 O s 14 6.976381 1 O s
41 -6.229811 2 N s 44 -3.718912 2 N pz
194 3.648330 7 Cl py 160 -3.387874 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.785301D-01
MO Center= -3.8D-01, 4.0D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.089874 6 Cl s 192 -1.063069 7 Cl s
155 0.944922 6 Cl py 190 0.876368 7 Cl py
195 -0.860933 7 Cl pz 191 0.774841 7 Cl pz
159 -0.738569 6 Cl py 154 0.554997 6 Cl px
124 0.527856 5 C py 43 0.502452 2 N py
Vector 86 Occ=0.000000D+00 E= 3.969203D-01
MO Center= -1.7D-01, -4.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.634765 8 Cl s 123 9.813321 5 C px
95 8.762608 4 O s 68 -7.735034 3 O s
42 -7.666254 2 N px 14 6.269738 1 O s
157 2.925681 6 Cl s 192 2.928559 7 Cl s
118 -2.856504 5 C s 228 2.456138 8 Cl px
Vector 87 Occ=0.000000D+00 E= 4.028714D-01
MO Center= -3.4D-01, 4.2D-01, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.606136 5 C s 41 -6.518312 2 N s
157 -4.193411 6 Cl s 192 -4.187217 7 Cl s
123 -4.123322 5 C px 125 3.334580 5 C pz
227 3.054830 8 Cl s 95 2.605102 4 O s
42 -2.412803 2 N px 96 -2.066597 4 O px
Vector 88 Occ=0.000000D+00 E= 4.094979D-01
MO Center= 4.0D-01, 4.4D-01, -7.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.922151 5 C py 190 1.346688 7 Cl py
121 1.293032 5 C pz 154 1.121238 6 Cl px
43 1.107100 2 N py 156 0.963192 6 Cl pz
141 0.912379 6 Cl s 176 -0.910357 7 Cl s
124 -0.813151 5 C py 189 -0.743787 7 Cl px
Vector 89 Occ=0.000000D+00 E= 4.209252D-01
MO Center= 1.3D+00, 3.6D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.543074 8 Cl s 123 -8.241650 5 C px
14 -4.111269 1 O s 41 -3.368307 2 N s
157 -2.946646 6 Cl s 192 -2.946570 7 Cl s
98 2.109460 4 O pz 125 2.041948 5 C pz
44 1.888459 2 N pz 95 1.805127 4 O s
Vector 90 Occ=0.000000D+00 E= 4.238122D-01
MO Center= 1.8D-01, 4.2D-01, -7.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.993607 7 Cl px 43 0.930075 2 N py
124 -0.903218 5 C py 225 0.880540 8 Cl py
154 -0.813317 6 Cl px 193 -0.691589 7 Cl px
156 0.683367 6 Cl pz 158 0.662250 6 Cl px
44 0.646870 2 N pz 125 -0.609673 5 C pz
Vector 91 Occ=0.000000D+00 E= 4.272283D-01
MO Center= 3.2D-02, 4.8D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.481126 1 O s 227 4.226659 8 Cl s
44 -3.347118 2 N pz 95 -3.087178 4 O s
68 -2.898278 3 O s 122 -2.881332 5 C s
123 -2.428035 5 C px 43 2.323394 2 N py
121 1.759577 5 C pz 125 1.629498 5 C pz
Vector 92 Occ=0.000000D+00 E= 4.275936D-01
MO Center= 7.9D-01, 4.5D-01, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.283976 8 Cl py 229 -1.246498 8 Cl py
193 1.097522 7 Cl px 189 -0.927587 7 Cl px
158 -0.869193 6 Cl px 226 0.854432 8 Cl pz
230 -0.833547 8 Cl pz 154 0.824273 6 Cl px
160 0.652656 6 Cl pz 159 0.567679 6 Cl py
Vector 93 Occ=0.000000D+00 E= 4.323364D-01
MO Center= 3.7D-01, 2.2D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.123706 8 Cl s 14 -8.376341 1 O s
123 -8.223751 5 C px 42 7.019101 2 N px
68 6.497816 3 O s 122 -6.487046 5 C s
95 -3.087982 4 O s 43 -2.629046 2 N py
224 -2.128992 8 Cl px 41 2.092651 2 N s
Vector 94 Occ=0.000000D+00 E= 4.372023D-01
MO Center= -1.4D-01, 6.1D-01, -8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.589679 5 C py 156 -1.337392 6 Cl pz
190 -1.110331 7 Cl py 195 -1.095778 7 Cl pz
191 1.086820 7 Cl pz 125 1.080400 5 C pz
159 -0.988785 6 Cl py 120 -0.900969 5 C py
155 0.740429 6 Cl py 160 0.721409 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 4.450805D-01
MO Center= 7.7D-01, 1.0D-01, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.654358 5 C s 157 -11.508509 6 Cl s
192 -11.514910 7 Cl s 95 -8.401967 4 O s
14 7.250035 1 O s 123 -5.759910 5 C px
227 -5.174158 8 Cl s 68 -4.262137 3 O s
44 -4.052460 2 N pz 43 3.101367 2 N py
Vector 96 Occ=0.000000D+00 E= 4.590099D-01
MO Center= 4.1D-01, 3.8D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.963160 2 N py 70 -0.788116 3 O py
44 0.625311 2 N pz 71 -0.527273 3 O pz
97 -0.513967 4 O py 238 0.420408 8 Cl d 0
225 0.383956 8 Cl py 157 -0.367474 6 Cl s
204 0.355543 7 Cl d 1 98 -0.334249 4 O pz
Vector 97 Occ=0.000000D+00 E= 4.711815D-01
MO Center= -3.7D-01, -3.7D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 26.463440 5 C s 157 -13.078051 6 Cl s
192 -13.100821 7 Cl s 123 -11.141715 5 C px
14 9.115858 1 O s 68 -9.052751 3 O s
41 -6.909935 2 N s 227 6.603774 8 Cl s
95 -5.473894 4 O s 125 4.960981 5 C pz
Vector 98 Occ=0.000000D+00 E= 4.734102D-01
MO Center= 2.2D-01, 3.2D-01, -5.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.859884 5 C s 157 -9.533984 6 Cl s
192 -9.531714 7 Cl s 123 -5.489336 5 C px
14 -3.583445 1 O s 98 2.949983 4 O pz
124 2.945622 5 C py 125 -2.712809 5 C pz
227 2.446839 8 Cl s 194 1.863441 7 Cl py
Vector 99 Occ=0.000000D+00 E= 4.813802D-01
MO Center= 3.7D-01, 2.6D-01, -5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.693476 5 C s 68 -6.973978 3 O s
157 -4.876798 6 Cl s 192 -4.888448 7 Cl s
14 4.709938 1 O s 44 -3.347052 2 N pz
95 -3.009605 4 O s 42 -2.981081 2 N px
43 2.856090 2 N py 227 -2.257213 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.824192D-01
MO Center= -1.4D-01, 5.4D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.629337 6 Cl pz 225 0.582269 8 Cl py
191 -0.539341 7 Cl pz 195 0.458952 7 Cl pz
203 0.434157 7 Cl d 0 190 0.393583 7 Cl py
226 0.394278 8 Cl pz 43 -0.362316 2 N py
189 0.350513 7 Cl px 159 0.344395 6 Cl py
Vector 101 Occ=0.000000D+00 E= 5.366757D-01
MO Center= -4.6D-01, 1.4D-01, -7.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 5.637060 5 C px 68 5.056664 3 O s
227 -4.881103 8 Cl s 95 4.619158 4 O s
14 -4.231897 1 O s 122 -3.942412 5 C s
192 2.891312 7 Cl s 157 2.857168 6 Cl s
44 2.415342 2 N pz 69 1.962468 3 O px
Vector 102 Occ=0.000000D+00 E= 5.403708D-01
MO Center= -1.3D-01, 3.0D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.829157 5 C s 123 -13.392842 5 C px
157 -12.787539 6 Cl s 192 -12.770496 7 Cl s
41 -9.749448 2 N s 227 7.559884 8 Cl s
95 -6.363361 4 O s 194 3.063850 7 Cl py
98 2.805694 4 O pz 160 -2.778678 6 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.434733D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.858967 6 Cl s 192 -5.860255 7 Cl s
124 4.116807 5 C py 125 2.758122 5 C pz
120 1.657841 5 C py 160 1.336723 6 Cl pz
155 1.314544 6 Cl py 194 1.316969 7 Cl py
191 1.241735 7 Cl pz 121 1.113730 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.955175D-01
MO Center= 5.9D-01, -1.1D-01, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.354984 5 C s 41 -11.808409 2 N s
157 -6.446144 6 Cl s 192 -6.446412 7 Cl s
98 3.916690 4 O pz 68 3.681686 3 O s
96 -3.502455 4 O px 123 -3.401925 5 C px
42 -1.987134 2 N px 44 1.929210 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.387246D-01
MO Center= 3.8D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.111584 7 Cl px 225 -1.057499 8 Cl py
154 -0.879199 6 Cl px 193 -0.804212 7 Cl px
155 0.761642 6 Cl py 229 0.746444 8 Cl py
226 -0.710318 8 Cl pz 158 0.665038 6 Cl px
159 -0.502069 6 Cl py 230 0.501445 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.462048D-01
MO Center= -1.2D-01, 4.3D-01, -6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.759996 6 Cl s 192 -3.766895 7 Cl s
190 1.062113 7 Cl py 120 1.046149 5 C py
124 1.035844 5 C py 194 0.977484 7 Cl py
154 0.873323 6 Cl px 160 0.845271 6 Cl pz
156 0.770508 6 Cl pz 121 0.702513 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.662037D-01
MO Center= 4.7D-01, 4.4D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.421889 5 C s 157 -11.787389 6 Cl s
192 -11.787303 7 Cl s 123 -9.180793 5 C px
227 6.847188 8 Cl s 41 -6.657369 2 N s
194 2.760419 7 Cl py 98 2.715041 4 O pz
95 -2.328541 4 O s 160 -2.228802 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.975683D-01
MO Center= 1.0D-02, 3.5D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.778622 5 C s 123 -9.112180 5 C px
227 8.434854 8 Cl s 41 -6.451912 2 N s
157 -6.244859 6 Cl s 192 -6.238632 7 Cl s
125 3.053910 5 C pz 98 1.767190 4 O pz
194 1.626042 7 Cl py 228 -1.579093 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.261502D-01
MO Center= -6.6D-01, -6.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.331383 7 Cl s 157 3.313204 6 Cl s
124 2.743034 5 C py 125 1.844324 5 C pz
39 1.639008 2 N py 40 1.096274 2 N pz
43 -1.038344 2 N py 158 0.727322 6 Cl px
44 -0.696187 2 N pz 35 -0.621486 2 N py
Vector 110 Occ=0.000000D+00 E= 7.355271D-01
MO Center= 4.6D-01, -8.9D-02, -6.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.072696 8 Cl s 123 -8.445799 5 C px
157 -4.451965 6 Cl s 192 -4.456045 7 Cl s
118 -2.900307 5 C s 14 -2.467199 1 O s
40 2.005865 2 N pz 228 -1.758192 8 Cl px
68 1.708162 3 O s 95 1.625122 4 O s
Vector 111 Occ=0.000000D+00 E= 8.148996D-01
MO Center= 2.1D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.580623 5 C py 121 1.733782 5 C pz
141 1.167744 6 Cl s 176 -1.167074 7 Cl s
124 -0.757090 5 C py 225 -0.691701 8 Cl py
191 -0.688237 7 Cl pz 155 -0.637686 6 Cl py
116 -0.609137 5 C py 157 -0.573826 6 Cl s
Vector 112 Occ=0.000000D+00 E= 8.370615D-01
MO Center= -7.3D-01, -3.9D-01, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.334725 2 N s 68 -5.252061 3 O s
123 4.135859 5 C px 227 -4.031956 8 Cl s
38 -2.966957 2 N px 125 -2.381769 5 C pz
14 -2.221266 1 O s 121 1.947614 5 C pz
118 1.889230 5 C s 122 -1.882414 5 C s
Vector 113 Occ=0.000000D+00 E= 8.625450D-01
MO Center= -6.7D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.034758 7 Cl s 157 4.006003 6 Cl s
124 2.325735 5 C py 125 1.545969 5 C pz
194 0.928657 7 Cl py 120 0.804382 5 C py
160 0.762676 6 Cl pz 97 -0.656453 4 O py
190 0.638183 7 Cl py 158 0.618745 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.794955D-01
MO Center= -5.1D-01, -4.6D-01, 8.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.308797 5 C s 41 -10.198689 2 N s
157 -7.340510 6 Cl s 192 -7.326141 7 Cl s
123 -6.219336 5 C px 37 3.907202 2 N s
44 3.114983 2 N pz 118 -2.902795 5 C s
95 2.692905 4 O s 42 -2.341682 2 N px
Vector 115 Occ=0.000000D+00 E= 9.029099D-01
MO Center= -2.0D-01, -1.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.339488 5 C s 95 -8.422184 4 O s
157 -7.192565 6 Cl s 192 -7.183336 7 Cl s
123 -4.579140 5 C px 121 4.470228 5 C pz
118 4.082529 5 C s 120 -3.125053 5 C py
68 3.098920 3 O s 91 -2.684429 4 O s
Vector 116 Occ=0.000000D+00 E= 9.111396D-01
MO Center= 1.7D-01, -3.4D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.285580 5 C s 123 -4.723616 5 C px
118 -4.639293 5 C s 37 4.135897 2 N s
157 -3.841385 6 Cl s 192 -3.844338 7 Cl s
10 -3.714212 1 O s 14 -3.401124 1 O s
119 -3.262717 5 C px 68 3.234887 3 O s
Vector 117 Occ=0.000000D+00 E= 9.564942D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.500539 5 C s 95 -5.486216 4 O s
157 -2.684541 6 Cl s 192 -2.691386 7 Cl s
38 2.426533 2 N px 227 -1.921903 8 Cl s
64 1.904797 3 O s 14 1.847517 1 O s
123 -1.764929 5 C px 37 -1.689936 2 N s
Vector 118 Occ=0.000000D+00 E= 9.761554D-01
MO Center= 1.7D-01, -4.5D-01, 6.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.808064 5 C s 157 -5.700864 6 Cl s
192 -5.691207 7 Cl s 41 -3.312651 2 N s
123 -3.140182 5 C px 227 -1.950967 8 Cl s
95 -1.465127 4 O s 194 1.347586 7 Cl py
119 1.336939 5 C px 14 1.287517 1 O s
Vector 119 Occ=0.000000D+00 E= 1.001184D+00
MO Center= -1.1D+00, -7.7D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.462462 5 C py 157 1.346143 6 Cl s
192 -1.347798 7 Cl s 66 -1.124065 3 O py
12 1.024177 1 O py 125 0.980005 5 C pz
70 0.824672 3 O py 67 -0.754341 3 O pz
16 -0.704604 1 O py 13 0.691552 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.015385D+00
MO Center= 4.3D-02, -4.4D-01, 6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.021853 5 C py 125 1.362321 5 C pz
97 -1.309557 4 O py 157 1.218469 6 Cl s
192 -1.172417 7 Cl s 98 -0.863878 4 O pz
120 0.702383 5 C py 131 0.653394 5 C d -2
93 0.548412 4 O py 121 0.459130 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.026766D+00
MO Center= 1.4D-01, -1.9D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.066839 5 C s 37 4.024920 2 N s
95 3.045847 4 O s 14 -2.854059 1 O s
192 2.582088 7 Cl s 157 2.564374 6 Cl s
10 -1.897037 1 O s 98 1.810635 4 O pz
96 -1.654673 4 O px 41 -1.610666 2 N s
Vector 122 Occ=0.000000D+00 E= 1.055647D+00
MO Center= -2.3D-01, -6.7D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.148552 1 O py 43 1.140321 2 N py
157 1.059826 6 Cl s 192 -1.060466 7 Cl s
16 -1.014050 1 O py 13 0.760313 1 O pz
44 0.761913 2 N pz 17 -0.686023 1 O pz
176 0.662881 7 Cl s 141 -0.658988 6 Cl s
Vector 123 Occ=0.000000D+00 E= 1.059435D+00
MO Center= -4.7D-01, -4.1D-01, 7.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.353780 5 C s 68 -6.323656 3 O s
37 6.196979 2 N s 157 -4.943136 6 Cl s
192 -4.953717 7 Cl s 118 4.741253 5 C s
95 -4.302018 4 O s 64 -3.637553 3 O s
42 -3.147735 2 N px 123 -3.151146 5 C px
Vector 124 Occ=0.000000D+00 E= 1.083136D+00
MO Center= -5.1D-01, -9.1D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.606399 2 N s 37 6.175260 2 N s
95 -5.391216 4 O s 118 5.039667 5 C s
68 -4.387905 3 O s 14 -2.536450 1 O s
122 -1.988380 5 C s 11 1.883656 1 O px
10 -1.822360 1 O s 44 -1.710058 2 N pz
Vector 125 Occ=0.000000D+00 E= 1.087804D+00
MO Center= -6.6D-01, -5.3D-01, 9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.102377 2 N py 44 1.050184 2 N pz
66 0.892145 3 O py 70 -0.871221 3 O py
16 -0.864246 1 O py 39 -0.788240 2 N py
124 -0.769104 5 C py 141 -0.721874 6 Cl s
12 0.703051 1 O py 67 0.695554 3 O pz
Vector 126 Occ=0.000000D+00 E= 1.090558D+00
MO Center= -7.8D-01, -6.1D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.678255 5 C s 14 9.514642 1 O s
68 -8.585301 3 O s 157 -5.890540 6 Cl s
192 -5.863899 7 Cl s 38 -5.173893 2 N px
40 -4.956883 2 N pz 123 -4.799634 5 C px
10 4.729226 1 O s 64 -4.477897 3 O s
Vector 127 Occ=0.000000D+00 E= 1.106310D+00
MO Center= -6.7D-01, 1.5D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.683732 7 Cl s 157 2.647078 6 Cl s
176 1.702867 7 Cl s 141 -1.693477 6 Cl s
140 1.450070 6 Cl s 175 -1.453011 7 Cl s
194 1.208578 7 Cl py 160 0.999365 6 Cl pz
124 0.898546 5 C py 190 -0.714532 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.133123D+00
MO Center= -3.2D-01, -3.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.392800 5 C s 95 -4.907799 4 O s
118 4.663053 5 C s 157 -4.522458 6 Cl s
192 -4.520092 7 Cl s 37 4.093789 2 N s
121 2.860076 5 C pz 14 -2.822329 1 O s
91 -2.790633 4 O s 41 2.366797 2 N s
Vector 129 Occ=0.000000D+00 E= 1.159039D+00
MO Center= -7.1D-01, -4.0D-01, 8.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.063729 8 Cl s 42 5.376182 2 N px
123 -5.261702 5 C px 95 -5.011653 4 O s
14 -4.562132 1 O s 118 4.417773 5 C s
122 -3.491012 5 C s 68 3.135742 3 O s
37 2.251009 2 N s 211 -2.236872 8 Cl s
Vector 130 Occ=0.000000D+00 E= 1.189502D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.705455 5 C py 157 2.448531 6 Cl s
192 -2.411254 7 Cl s 125 1.814861 5 C pz
93 1.775148 4 O py 97 -1.666255 4 O py
94 1.189962 4 O pz 43 1.174527 2 N py
98 -1.124403 4 O pz 44 0.791345 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.204367D+00
MO Center= 7.1D-02, 5.5D-02, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.281611 5 C px 122 -6.290267 5 C s
227 -6.214505 8 Cl s 118 -4.800302 5 C s
157 4.782380 6 Cl s 192 4.796670 7 Cl s
95 2.936201 4 O s 41 2.782761 2 N s
14 -2.335255 1 O s 141 2.271556 6 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229747D+00
MO Center= 1.1D+00, -1.8D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.208709 5 C s 41 -6.343024 2 N s
157 -5.149581 6 Cl s 192 -5.145563 7 Cl s
211 -4.592637 8 Cl s 123 -3.763374 5 C px
227 2.689005 8 Cl s 119 2.598235 5 C px
38 2.366108 2 N px 42 -2.172266 2 N px
Vector 133 Occ=0.000000D+00 E= 1.257807D+00
MO Center= -6.0D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.188739 6 Cl s 176 -4.182784 7 Cl s
120 4.121590 5 C py 121 2.775346 5 C pz
157 -2.555273 6 Cl s 192 2.562660 7 Cl s
124 -2.086154 5 C py 190 1.530013 7 Cl py
125 -1.406112 5 C pz 140 -1.282069 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281766D+00
MO Center= 2.5D-01, -6.3D-02, 1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.433735 5 C s 211 3.537228 8 Cl s
95 -3.040533 4 O s 157 -2.641020 6 Cl s
192 -2.648665 7 Cl s 121 2.514317 5 C pz
38 2.500799 2 N px 119 -2.459599 5 C px
91 -2.164606 4 O s 118 -1.906659 5 C s
Vector 135 Occ=0.000000D+00 E= 1.309172D+00
MO Center= 6.6D-02, -8.4D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.178122 5 C s 157 -7.124295 6 Cl s
192 -7.126756 7 Cl s 14 6.436322 1 O s
41 -6.290824 2 N s 123 -4.972359 5 C px
68 -4.520692 3 O s 119 -3.832261 5 C px
141 -3.663820 6 Cl s 176 -3.667967 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.380816D+00
MO Center= -1.9D-01, -7.5D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.125117 5 C s 37 -4.030451 2 N s
118 3.606114 5 C s 121 2.838558 5 C pz
157 -2.706855 6 Cl s 192 -2.711370 7 Cl s
40 2.205048 2 N pz 98 2.172659 4 O pz
120 -2.128767 5 C py 91 -1.716613 4 O s
Vector 137 Occ=0.000000D+00 E= 1.448926D+00
MO Center= -1.2D+00, -9.0D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.584974 3 O d 0 157 -0.544019 6 Cl s
23 0.514248 1 O d -2 192 0.475829 7 Cl s
26 -0.360856 1 O d 1 120 0.342889 5 C py
78 0.293018 3 O d -1 81 0.293942 3 O d 2
176 -0.265985 7 Cl s 141 0.254797 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.466927D+00
MO Center= -5.2D-01, -4.3D-01, 8.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.746418 5 C s 41 -3.715842 2 N s
157 -3.706655 6 Cl s 192 -3.714232 7 Cl s
123 -2.773787 5 C px 10 1.841813 1 O s
119 -1.674037 5 C px 37 -1.513297 2 N s
68 1.169811 3 O s 64 -1.010588 3 O s
Vector 139 Occ=0.000000D+00 E= 1.492259D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.739278 5 C s 41 6.448859 2 N s
68 -5.164365 3 O s 14 -4.491955 1 O s
64 4.454245 3 O s 10 4.192804 1 O s
37 -3.984195 2 N s 95 3.158490 4 O s
157 2.004183 6 Cl s 192 2.010305 7 Cl s
Vector 140 Occ=0.000000D+00 E= 1.507182D+00
MO Center= -5.8D-01, -8.0D-01, 1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.352754 5 C py 157 1.266669 6 Cl s
192 -1.227997 7 Cl s 141 1.083862 6 Cl s
176 -1.080350 7 Cl s 124 1.023906 5 C py
121 0.903729 5 C pz 125 0.686083 5 C pz
190 0.587677 7 Cl py 97 -0.581660 4 O py
Vector 141 Occ=0.000000D+00 E= 1.605488D+00
MO Center= -4.3D-01, -8.5D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -4.685028 4 O s 68 4.386313 3 O s
123 -3.372969 5 C px 14 -3.284287 1 O s
42 3.071756 2 N px 122 2.841384 5 C s
227 2.635238 8 Cl s 91 2.379010 4 O s
157 -2.047153 6 Cl s 192 -2.049405 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.628977D+00
MO Center= -9.0D-01, -7.8D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.772304 1 O s 68 -6.946456 3 O s
122 6.787397 5 C s 95 -5.518952 4 O s
44 -3.726056 2 N pz 43 2.932380 2 N py
64 2.929946 3 O s 157 -2.521007 6 Cl s
192 -2.526793 7 Cl s 42 -2.105776 2 N px
Vector 143 Occ=0.000000D+00 E= 1.702150D+00
MO Center= -6.7D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.962756 3 O s 10 3.675363 1 O s
68 3.377301 3 O s 41 -2.930315 2 N s
40 -2.571481 2 N pz 38 -2.380031 2 N px
39 2.213521 2 N py 122 2.171104 5 C s
14 -1.792916 1 O s 44 1.665408 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.724696D+00
MO Center= -5.0D-01, -5.8D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.019912 1 O s 122 -3.701802 5 C s
64 -3.412322 3 O s 38 -3.242756 2 N px
40 -3.231981 2 N pz 39 2.835189 2 N py
37 -1.682931 2 N s 157 1.644853 6 Cl s
192 1.644018 7 Cl s 91 1.547881 4 O s
Vector 145 Occ=0.000000D+00 E= 1.799573D+00
MO Center= -5.2D-01, -8.1D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.870926 5 C s 91 -4.255088 4 O s
118 3.890117 5 C s 95 -3.340947 4 O s
37 -3.114550 2 N s 38 2.767777 2 N px
157 -2.712568 6 Cl s 192 -2.716810 7 Cl s
14 2.571266 1 O s 121 2.224346 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.819529D+00
MO Center= 6.8D-02, -5.1D-01, 7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.057588 4 O py 120 -1.050380 5 C py
94 0.722613 4 O pz 121 -0.675506 5 C pz
124 0.668182 5 C py 133 -0.652793 5 C d 0
39 -0.558985 2 N py 192 -0.521551 7 Cl s
108 -0.492911 4 O d 2 104 -0.477389 4 O d -2
Vector 147 Occ=0.000000D+00 E= 1.831317D+00
MO Center= -4.8D-01, -8.0D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.278852 5 C s 37 3.973583 2 N s
41 -3.559812 2 N s 157 -2.474835 6 Cl s
192 -2.449444 7 Cl s 10 -1.976888 1 O s
123 -1.849686 5 C px 14 1.644092 1 O s
64 -1.475927 3 O s 42 -1.338883 2 N px
Vector 148 Occ=0.000000D+00 E= 1.857197D+00
MO Center= -3.0D-01, -5.2D-01, 8.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.011784 5 C py 192 -0.963818 7 Cl s
157 0.943760 6 Cl s 39 0.763134 2 N py
106 -0.694650 4 O d 0 125 0.689632 5 C pz
133 -0.627204 5 C d 0 40 0.523615 2 N pz
135 -0.482563 5 C d 2 66 -0.477586 3 O py
Vector 149 Occ=0.000000D+00 E= 2.055793D+00
MO Center= -7.5D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.631026 2 N d 0 12 0.604341 1 O py
39 -0.602039 2 N py 50 0.581837 2 N d -2
124 -0.517790 5 C py 25 -0.494685 1 O d 0
79 0.491883 3 O d 0 157 -0.478894 6 Cl s
192 0.475007 7 Cl s 27 -0.465239 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.152323D+00
MO Center= 4.0D-01, -4.0D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.087652 5 C s 95 -2.713421 4 O s
94 2.586402 4 O pz 118 2.536109 5 C s
41 2.446469 2 N s 121 1.900435 5 C pz
157 -1.888743 6 Cl s 192 -1.887009 7 Cl s
38 -1.611471 2 N px 93 -1.590982 4 O py
Vector 151 Occ=0.000000D+00 E= 2.226492D+00
MO Center= 1.1D+00, 3.5D-01, -8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.364417 8 Cl py 219 1.255449 8 Cl py
225 0.931405 8 Cl py 223 -0.915538 8 Cl pz
220 0.842403 8 Cl pz 151 -0.790233 6 Cl px
186 0.749703 7 Cl px 148 0.700178 6 Cl px
183 -0.674547 7 Cl px 226 0.625064 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.227544D+00
MO Center= -4.3D-01, 5.0D-01, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.340248 6 Cl py 149 -1.207713 6 Cl py
188 1.070725 7 Cl pz 185 -0.975700 7 Cl pz
155 -0.878961 6 Cl py 186 0.781661 7 Cl px
183 -0.735241 7 Cl px 191 -0.711136 7 Cl pz
189 -0.590004 7 Cl px 159 0.502737 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.241609D+00
MO Center= 4.5D-01, 2.5D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.869044 5 C s 41 -2.960005 2 N s
37 2.697961 2 N s 91 -2.585703 4 O s
157 -2.327454 6 Cl s 192 -2.330210 7 Cl s
227 -2.062722 8 Cl s 68 1.719038 3 O s
38 1.559218 2 N px 92 1.440710 4 O px
Vector 154 Occ=0.000000D+00 E= 2.257342D+00
MO Center= -6.6D-01, -4.9D-01, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.762715 2 N d 0 54 0.759855 2 N d 2
25 0.691450 1 O d 0 53 -0.658206 2 N d 1
50 0.650411 2 N d -2 77 0.651598 3 O d -2
66 0.617427 3 O py 12 -0.572098 1 O py
80 -0.498982 3 O d 1 67 0.412298 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.261207D+00
MO Center= 2.9D-01, 3.0D-01, -5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.996457 4 O s 37 -1.270027 2 N s
14 -0.975919 1 O s 188 -0.940718 7 Cl pz
95 0.889250 4 O s 185 0.864644 7 Cl pz
223 -0.849073 8 Cl pz 118 -0.798143 5 C s
220 0.764670 8 Cl pz 92 -0.735275 4 O px
Vector 156 Occ=0.000000D+00 E= 2.267241D+00
MO Center= 4.2D-01, 4.4D-02, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.324246 5 C s 91 -4.084359 4 O s
157 -3.888316 6 Cl s 192 -3.890797 7 Cl s
37 3.306415 2 N s 123 -2.574381 5 C px
95 -2.332616 4 O s 118 2.033972 5 C s
92 1.615095 4 O px 121 1.557425 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.279618D+00
MO Center= 5.9D-01, 4.1D-01, -8.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.717665 6 Cl px 222 -0.687325 8 Cl py
186 -0.663179 7 Cl px 148 -0.642540 6 Cl px
219 0.631793 8 Cl py 183 0.598595 7 Cl px
223 -0.460427 8 Cl pz 220 0.423227 8 Cl pz
231 0.361552 8 Cl d -2 165 0.358709 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.306135D+00
MO Center= -2.1D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.236706 5 C s 37 2.635731 2 N s
227 -2.545880 8 Cl s 91 -2.110081 4 O s
123 1.821834 5 C px 64 -1.621161 3 O s
118 1.136377 5 C s 125 -0.979294 5 C pz
186 0.851063 7 Cl px 10 -0.798748 1 O s
Vector 159 Occ=0.000000D+00 E= 2.344780D+00
MO Center= 7.0D-01, 4.3D-01, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.604916 8 Cl d 0 199 0.427599 7 Cl d 1
238 -0.401018 8 Cl d 0 164 -0.387105 6 Cl d 1
192 -0.346195 7 Cl s 235 0.346741 8 Cl d 2
157 0.334499 6 Cl s 196 0.291526 7 Cl d -2
232 0.285905 8 Cl d -1 153 0.275530 6 Cl pz
Vector 160 Occ=0.000000D+00 E= 2.348841D+00
MO Center= -2.8D-01, 5.9D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.986147 6 Cl pz 187 0.940776 7 Cl py
150 -0.786825 6 Cl pz 120 0.773304 5 C py
184 -0.736319 7 Cl py 121 0.521326 5 C pz
141 0.506754 6 Cl s 176 -0.506729 7 Cl s
161 0.447866 6 Cl d -2 156 -0.443254 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.355028D+00
MO Center= 1.1D+00, 3.0D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.433234 5 C s 123 -1.522097 5 C px
157 -1.469007 6 Cl s 192 -1.468063 7 Cl s
64 -1.163602 3 O s 37 0.993346 2 N s
227 0.867875 8 Cl s 232 -0.711212 8 Cl d -1
65 -0.591841 3 O px 38 -0.560760 2 N px
Vector 162 Occ=0.000000D+00 E= 2.366594D+00
MO Center= 2.7D-01, 3.8D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.620477 5 C s 227 -1.128243 8 Cl s
38 -1.096889 2 N px 64 -0.981411 3 O s
94 0.897343 4 O pz 95 -0.871919 4 O s
188 -0.816817 7 Cl pz 152 0.762339 6 Cl py
192 -0.746858 7 Cl s 157 -0.739265 6 Cl s
Vector 163 Occ=0.000000D+00 E= 2.368736D+00
MO Center= -8.9D-02, 5.2D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.088416 6 Cl pz 157 -1.054819 6 Cl s
192 1.045684 7 Cl s 187 1.035683 7 Cl py
150 -0.837477 6 Cl pz 184 -0.762647 7 Cl py
124 -0.755502 5 C py 120 0.625685 5 C py
141 0.545334 6 Cl s 176 -0.544479 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382711D+00
MO Center= 3.4D-02, 1.3D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.736713 5 C s 41 -2.165802 2 N s
64 2.138174 3 O s 37 -2.033070 2 N s
192 -1.955219 7 Cl s 157 -1.944684 6 Cl s
123 -1.600470 5 C px 38 1.480385 2 N px
10 1.310055 1 O s 95 -1.221178 4 O s
Vector 165 Occ=0.000000D+00 E= 2.408579D+00
MO Center= 2.8D-01, 3.2D-01, -5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.092653 6 Cl s 192 -1.064787 7 Cl s
124 0.894669 5 C py 188 -0.761998 7 Cl pz
152 -0.727987 6 Cl py 151 -0.622154 6 Cl px
125 0.600121 5 C pz 185 0.594265 7 Cl pz
149 0.535807 6 Cl py 141 -0.495384 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.441235D+00
MO Center= -2.4D-01, 2.1D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.106602 5 C s 157 -6.642099 6 Cl s
192 -6.645041 7 Cl s 123 -5.601336 5 C px
41 -5.215174 2 N s 37 4.214013 2 N s
64 -2.809713 3 O s 227 2.313940 8 Cl s
95 -2.198427 4 O s 91 -1.732451 4 O s
Vector 167 Occ=0.000000D+00 E= 2.464112D+00
MO Center= 3.9D-01, 3.3D-01, -6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.986491 8 Cl s 123 -4.011134 5 C px
41 -3.229986 2 N s 91 -2.520489 4 O s
95 -1.885851 4 O s 118 1.782911 5 C s
125 1.740958 5 C pz 10 1.237486 1 O s
40 -1.216699 2 N pz 68 1.100683 3 O s
Vector 168 Occ=0.000000D+00 E= 2.485402D+00
MO Center= -1.2D-01, 5.5D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.613365 5 C d 0 163 -0.589385 6 Cl d 0
222 0.579324 8 Cl py 151 -0.574778 6 Cl px
168 0.568134 6 Cl d 0 197 -0.554634 7 Cl d -1
202 0.549366 7 Cl d -1 186 0.505672 7 Cl px
124 -0.483885 5 C py 219 -0.453318 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.493088D+00
MO Center= -2.8D-01, -1.8D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.221145 5 C s 10 -3.478989 1 O s
68 3.366094 3 O s 64 3.006952 3 O s
38 2.622415 2 N px 14 -2.394725 1 O s
41 -2.303882 2 N s 157 -2.064355 6 Cl s
192 -2.062694 7 Cl s 40 2.015384 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.513946D+00
MO Center= -4.2D-01, -3.6D-01, 6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.610369 2 N s 122 5.090963 5 C s
10 -4.401574 1 O s 64 -4.050083 3 O s
65 -2.406760 3 O px 13 2.272562 1 O pz
123 -1.972003 5 C px 157 -1.867943 6 Cl s
192 -1.866752 7 Cl s 41 -1.786283 2 N s
Vector 171 Occ=0.000000D+00 E= 2.529422D+00
MO Center= 4.9D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.528364 8 Cl d -2 165 0.499470 6 Cl d 2
189 0.482445 7 Cl px 236 0.444636 8 Cl d -2
154 -0.421769 6 Cl px 196 0.417985 7 Cl d -2
170 -0.408300 6 Cl d 2 225 -0.404999 8 Cl py
186 -0.391042 7 Cl px 234 0.364634 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552113D+00
MO Center= 9.7D-01, 1.1D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.888580 2 N s 10 -2.896598 1 O s
227 -2.460093 8 Cl s 38 1.829420 2 N px
123 1.498966 5 C px 157 1.496370 6 Cl s
192 1.494673 7 Cl s 13 1.242905 1 O pz
92 0.961093 4 O px 122 -0.918113 5 C s
Vector 173 Occ=0.000000D+00 E= 2.557640D+00
MO Center= -1.8D-01, 5.9D-01, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.706570 6 Cl s 192 -1.714405 7 Cl s
124 0.759638 5 C py 190 0.731236 7 Cl py
167 0.560768 6 Cl d -1 155 0.552783 6 Cl py
162 -0.551562 6 Cl d -1 205 0.553944 7 Cl d 2
125 0.510864 5 C pz 200 -0.503248 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.569349D+00
MO Center= 6.9D-01, 2.0D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.491916 2 N s 227 2.927445 8 Cl s
10 -2.855558 1 O s 123 -2.313791 5 C px
157 -1.463182 6 Cl s 192 -1.457607 7 Cl s
14 -1.430988 1 O s 13 1.392980 1 O pz
40 1.161151 2 N pz 95 -1.098671 4 O s
Vector 175 Occ=0.000000D+00 E= 2.621982D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.799757 5 C s 64 4.466552 3 O s
10 -3.625668 1 O s 68 2.965367 3 O s
65 2.892580 3 O px 38 2.818232 2 N px
40 2.785780 2 N pz 14 -2.537828 1 O s
39 -2.446625 2 N py 157 2.018861 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.643106D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.699038 5 C py 121 1.821894 5 C pz
141 1.582924 6 Cl s 176 -1.580689 7 Cl s
116 -0.772844 5 C py 187 0.723952 7 Cl py
151 0.643098 6 Cl px 112 0.582632 5 C py
119 0.557027 5 C px 157 0.542358 6 Cl s
Vector 177 Occ=0.000000D+00 E= 2.658967D+00
MO Center= -2.1D-01, 1.6D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.719397 5 C s 157 -2.991579 6 Cl s
192 -2.988718 7 Cl s 41 -2.833527 2 N s
118 2.570159 5 C s 64 -2.340801 3 O s
123 -2.081541 5 C px 121 1.941578 5 C pz
38 -1.739534 2 N px 91 -1.678125 4 O s
Vector 178 Occ=0.000000D+00 E= 2.704505D+00
MO Center= -6.7D-01, -5.3D-01, 9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.349063 5 C s 227 -2.186369 8 Cl s
68 -1.744613 3 O s 37 -1.695579 2 N s
10 1.451482 1 O s 121 1.401508 5 C pz
42 -1.386663 2 N px 53 -1.387417 2 N d 1
11 -1.225911 1 O px 157 -1.217241 6 Cl s
Vector 179 Occ=0.000000D+00 E= 2.797816D+00
MO Center= 6.8D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.416970 5 C s 119 -3.821185 5 C px
211 2.398694 8 Cl s 157 -1.499148 6 Cl s
192 -1.500284 7 Cl s 121 1.397881 5 C pz
221 -1.337045 8 Cl px 227 -1.321121 8 Cl s
115 1.176706 5 C px 91 -1.065013 4 O s
Vector 180 Occ=0.000000D+00 E= 2.936456D+00
MO Center= 1.7D-01, 2.2D-01, -3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.758827 5 C s 91 -3.520003 4 O s
37 2.437398 2 N s 141 -2.048744 6 Cl s
176 -2.048508 7 Cl s 94 1.771539 4 O pz
95 -1.747296 4 O s 64 -1.633517 3 O s
68 -1.498370 3 O s 187 1.413068 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.257617D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.817147 6 Cl s 176 -2.805335 7 Cl s
120 2.469171 5 C py 187 1.939955 7 Cl py
121 1.706745 5 C pz 153 1.500727 6 Cl pz
116 1.457715 5 C py 151 1.328135 6 Cl px
117 1.008593 5 C pz 131 -0.915742 5 C d -2
Vector 182 Occ=0.000000D+00 E= 3.258740D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.628566 5 C s 91 -4.563180 4 O s
121 3.139332 5 C pz 95 -2.986956 4 O s
227 -2.160386 8 Cl s 94 2.031282 4 O pz
120 -1.972436 5 C py 211 1.948457 8 Cl s
117 1.912727 5 C pz 118 1.845115 5 C s
Vector 183 Occ=0.000000D+00 E= 3.333602D+00
MO Center= 3.9D-01, 1.9D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.359757 5 C px 211 -3.086693 8 Cl s
141 2.137957 6 Cl s 176 2.136080 7 Cl s
221 2.075398 8 Cl px 122 -1.778923 5 C s
115 1.641400 5 C px 187 -1.499910 7 Cl py
153 1.207340 6 Cl pz 91 -1.175526 4 O s
Vector 184 Occ=0.000000D+00 E= 3.406160D+00
MO Center= 3.1D-01, 1.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.885271 5 C d 0 128 -0.780172 5 C d 0
131 -0.728617 5 C d -2 126 0.677127 5 C d -2
132 0.507641 5 C d -1 127 -0.452640 5 C d -1
93 -0.370190 4 O py 222 0.299932 8 Cl py
168 0.294600 6 Cl d 0 134 0.281456 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.448563D+00
MO Center= 2.7D-01, 1.9D-01, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.920465 1 O s 129 0.882108 5 C d 1
134 -0.761893 5 C d 1 131 -0.741776 5 C d -2
40 -0.700436 2 N pz 119 0.697310 5 C px
38 -0.689712 2 N px 126 0.667191 5 C d -2
91 -0.661348 4 O s 39 0.611618 2 N py
Vector 186 Occ=0.000000D+00 E= 3.473867D+00
MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.595624 5 C d -2 130 0.578176 5 C d 2
129 -0.551117 5 C d 1 128 0.514672 5 C d 0
135 -0.462475 5 C d 2 133 -0.446364 5 C d 0
116 -0.429863 5 C py 131 -0.425829 5 C d -2
134 0.414599 5 C d 1 184 0.334641 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.520530D+00
MO Center= 3.7D-01, 1.4D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.665583 5 C s 41 -1.175660 2 N s
135 -0.988169 5 C d 2 130 0.967637 5 C d 2
119 -0.962513 5 C px 132 0.673420 5 C d -1
92 0.656540 4 O px 38 0.642796 2 N px
211 0.626745 8 Cl s 94 -0.589627 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619122D+00
MO Center= 3.7D-01, -6.3D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.818567 4 O s 94 -1.660192 4 O pz
117 -1.534412 5 C pz 41 -1.364078 2 N s
93 1.157596 4 O py 116 1.027527 5 C py
95 0.985405 4 O s 37 -0.979253 2 N s
118 -0.871229 5 C s 127 0.874189 5 C d -1
Vector 189 Occ=0.000000D+00 E= 3.680312D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.365193 2 N py 31 -1.025216 2 N py
36 0.916667 2 N pz 124 -0.891795 5 C py
192 0.739029 7 Cl s 157 -0.728995 6 Cl s
32 -0.688463 2 N pz 39 -0.670737 2 N py
125 -0.599402 5 C pz 40 -0.450465 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.146584D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.268922 5 C s 91 -1.996106 4 O s
34 1.755733 2 N px 64 1.575421 3 O s
92 1.459540 4 O px 96 -1.171678 4 O px
227 -1.091522 8 Cl s 30 -1.034180 2 N px
36 -1.009290 2 N pz 123 0.938437 5 C px
Vector 191 Occ=0.000000D+00 E= 4.349752D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.119456 5 C s 157 -1.901319 6 Cl s
192 -1.903628 7 Cl s 123 -1.618180 5 C px
36 -1.540171 2 N pz 10 1.466794 1 O s
64 -1.452400 3 O s 14 1.339286 1 O s
68 -1.344361 3 O s 35 1.281892 2 N py
Vector 192 Occ=0.000000D+00 E= 4.608508D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.309254 2 N s 10 -1.382999 1 O s
95 1.327165 4 O s 227 -1.265290 8 Cl s
64 -1.146705 3 O s 123 1.066222 5 C px
51 -0.954775 2 N d -1 41 -0.846092 2 N s
42 -0.787800 2 N px 46 0.740983 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.618069D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.832188 2 N d 0 52 -0.687721 2 N d 0
49 0.544247 2 N d 2 54 -0.490463 2 N d 2
8 0.415393 1 O py 120 -0.378060 5 C py
46 0.369541 2 N d -1 176 0.315970 7 Cl s
141 -0.314331 6 Cl s 4 -0.298502 1 O py
Vector 194 Occ=0.000000D+00 E= 4.655485D+00
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.885085 2 N d -2 50 -0.675883 2 N d -2
48 -0.548919 2 N d 1 53 0.439574 2 N d 1
157 -0.389249 6 Cl s 192 0.389704 7 Cl s
120 -0.350248 5 C py 62 -0.339107 3 O py
47 -0.267935 2 N d 0 93 0.261781 4 O py
Vector 195 Occ=0.000000D+00 E= 4.825976D+00
MO Center= -8.9D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.649341 5 C s 14 1.303144 1 O s
227 -1.266478 8 Cl s 10 -1.255862 1 O s
68 -1.184535 3 O s 64 1.040543 3 O s
157 -1.028912 6 Cl s 192 -1.029701 7 Cl s
95 -0.986903 4 O s 52 0.817980 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.905757D+00
MO Center= -7.3D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.708947 2 N s 41 -1.359305 2 N s
91 -1.326978 4 O s 92 1.278862 4 O px
122 1.252563 5 C s 68 0.965972 3 O s
53 0.941741 2 N d 1 38 0.883920 2 N px
95 -0.830639 4 O s 48 -0.748937 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.950196D+00
MO Center= -8.6D-01, -7.9D-01, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.963125 5 C py 62 0.854768 3 O py
157 0.828679 6 Cl s 192 -0.830484 7 Cl s
58 -0.689989 3 O py 8 0.678918 1 O py
89 -0.676653 4 O py 125 0.646691 5 C pz
66 -0.632179 3 O py 63 0.574580 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.969582D+00
MO Center= -8.6D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.005466 1 O py 4 -0.820661 1 O py
157 -0.752535 6 Cl s 192 0.749141 7 Cl s
9 0.676190 1 O pz 12 -0.665709 1 O py
62 -0.626898 3 O py 124 -0.578775 5 C py
5 -0.551725 1 O pz 58 0.516584 3 O py
Vector 199 Occ=0.000000D+00 E= 5.018910D+00
MO Center= -1.3D-01, -6.0D-01, 9.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.300025 5 C py 89 -1.153866 4 O py
157 1.116397 6 Cl s 192 -1.118936 7 Cl s
93 0.962942 4 O py 85 0.890252 4 O py
125 0.873229 5 C pz 90 -0.774619 4 O pz
97 -0.735229 4 O py 62 -0.654909 3 O py
Vector 200 Occ=0.000000D+00 E= 5.130364D+00
MO Center= -5.1D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.597399 3 O s 7 1.329192 1 O px
122 1.249919 5 C s 38 1.102014 2 N px
10 -1.023606 1 O s 3 -0.924140 1 O px
54 -0.824108 2 N d 2 52 0.758821 2 N d 0
40 0.716422 2 N pz 39 -0.706191 2 N py
Vector 201 Occ=0.000000D+00 E= 5.145068D+00
MO Center= -1.3D+00, -5.9D-01, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.244594 5 C s 42 -1.938250 2 N px
157 -1.905108 6 Cl s 192 -1.904111 7 Cl s
227 -1.595195 8 Cl s 41 -1.444498 2 N s
68 -1.337927 3 O s 63 -1.122025 3 O pz
10 1.083389 1 O s 14 0.999562 1 O s
Vector 202 Occ=0.000000D+00 E= 5.278717D+00
MO Center= -2.1D-03, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.213375 5 C s 41 -1.665047 2 N s
91 1.650880 4 O s 157 -1.582779 6 Cl s
192 -1.582683 7 Cl s 64 -1.447556 3 O s
88 -1.284361 4 O px 37 1.118611 2 N s
38 -1.111352 2 N px 53 -1.063721 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.582072D+00
MO Center= 1.3D-01, -5.9D-01, 8.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.379057 4 O pz 95 1.031257 4 O s
10 -0.956476 1 O s 86 -0.933659 4 O pz
41 -0.868725 2 N s 53 -0.834450 2 N d 1
89 -0.791647 4 O py 40 0.702174 2 N pz
88 -0.654324 4 O px 117 0.558783 5 C pz
Vector 204 Occ=0.000000D+00 E= 5.899864D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.044606 2 N s 122 2.690997 5 C s
10 -2.242475 1 O s 64 -2.058229 3 O s
61 -1.253406 3 O px 41 -1.187446 2 N s
9 1.046560 1 O pz 95 -1.033500 4 O s
34 -0.809937 2 N px 57 0.767957 3 O px
Vector 205 Occ=0.000000D+00 E= 6.262235D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.554620 1 O s 64 -3.334634 3 O s
36 -1.740849 2 N pz 34 -1.659557 2 N px
38 -1.542549 2 N px 35 1.508469 2 N py
40 -1.416529 2 N pz 39 1.266805 2 N py
122 -1.273022 5 C s 9 -1.224908 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.642884D+00
MO Center= -1.0D+00, -1.1D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.702313 1 O d -2 74 0.547691 3 O d 0
21 -0.463699 1 O d 1 23 -0.341118 1 O d -2
76 0.279299 3 O d 2 73 0.270643 3 O d -1
79 -0.260639 3 O d 0 22 0.229339 1 O d 2
26 0.223874 1 O d 1 19 -0.151065 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.656503D+00
MO Center= -1.1D+00, -8.1D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.532337 3 O d 0 72 -0.488467 3 O d -2
18 -0.454283 1 O d -2 157 0.424841 6 Cl s
192 -0.420280 7 Cl s 99 -0.352613 4 O d -2
73 0.312940 3 O d -1 20 0.306378 1 O d 0
124 0.304887 5 C py 79 -0.267396 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.720163D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.688557 5 C s 64 -1.381928 3 O s
10 1.275608 1 O s 41 -1.152955 2 N s
38 -0.922278 2 N px 22 0.853159 1 O d 2
40 -0.830202 2 N pz 123 -0.811385 5 C px
157 -0.790220 6 Cl s 192 -0.790657 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.745934D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.192634 5 C s 157 -1.951213 6 Cl s
192 -1.951715 7 Cl s 123 -1.837176 5 C px
41 -1.770487 2 N s 10 -0.882988 1 O s
73 -0.822014 3 O d -1 37 0.799136 2 N s
227 0.774262 8 Cl s 91 -0.757036 4 O s
Vector 210 Occ=0.000000D+00 E= 6.819331D+00
MO Center= -4.8D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.535406 4 O d -2 120 -0.470486 5 C py
102 -0.423273 4 O d 1 20 0.413078 1 O d 0
141 -0.370578 6 Cl s 176 0.371448 7 Cl s
103 0.345417 4 O d 2 76 0.331620 3 O d 2
104 -0.330193 4 O d -2 72 0.315103 3 O d -2
Vector 211 Occ=0.000000D+00 E= 6.857041D+00
MO Center= -3.4D-01, -6.9D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.624909 4 O d -2 72 -0.487185 3 O d -2
101 -0.437390 4 O d 0 104 -0.393109 4 O d -2
77 0.332936 3 O d -2 102 -0.325201 4 O d 1
75 0.305273 3 O d 1 20 -0.302505 1 O d 0
100 -0.289711 4 O d -1 106 0.286406 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.871393D+00
MO Center= -4.9D-01, -7.1D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.918547 5 C s 95 -1.553944 4 O s
157 -1.234284 6 Cl s 192 -1.231556 7 Cl s
123 -1.007318 5 C px 37 0.859867 2 N s
118 0.762204 5 C s 91 -0.679345 4 O s
41 -0.659261 2 N s 10 -0.617902 1 O s
Vector 213 Occ=0.000000D+00 E= 6.888758D+00
MO Center= -8.9D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668696 1 O d 0 22 0.497587 1 O d 2
25 -0.476441 1 O d 0 39 -0.404161 2 N py
192 0.369360 7 Cl s 157 -0.362201 6 Cl s
27 -0.353137 1 O d 2 76 -0.331798 3 O d 2
124 -0.330854 5 C py 74 -0.324284 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.969863D+00
MO Center= -5.8D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.776039 4 O d 0 120 -0.568250 5 C py
106 -0.552307 4 O d 0 103 0.500632 4 O d 2
121 -0.381079 5 C pz 72 -0.368593 3 O d -2
108 -0.353091 4 O d 2 100 0.348847 4 O d -1
141 -0.332362 6 Cl s 176 0.332308 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.997079D+00
MO Center= -3.1D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.790680 5 C s 95 -1.372625 4 O s
157 -1.157645 6 Cl s 192 -1.157651 7 Cl s
64 -0.895349 3 O s 123 -0.799556 5 C px
118 0.694872 5 C s 38 -0.653943 2 N px
91 -0.649988 4 O s 10 0.615283 1 O s
Vector 216 Occ=0.000000D+00 E= 7.072625D+00
MO Center= -1.1D+00, -8.8D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.680499 5 C s 37 2.296541 2 N s
95 -2.307238 4 O s 157 -1.739168 6 Cl s
192 -1.741056 7 Cl s 118 1.709408 5 C s
91 -1.540994 4 O s 123 -1.010758 5 C px
121 0.816609 5 C pz 38 0.734109 2 N px
Vector 217 Occ=0.000000D+00 E= 7.192136D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.271558 2 N s 14 -2.876312 1 O s
10 -2.142838 1 O s 122 -1.410848 5 C s
40 1.355396 2 N pz 13 1.306662 1 O pz
64 -1.151099 3 O s 12 -1.005733 1 O py
44 1.004077 2 N pz 41 0.945474 2 N s
Vector 218 Occ=0.000000D+00 E= 7.200317D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.466933 3 O s 122 -2.732646 5 C s
37 -2.485445 2 N s 64 2.213185 3 O s
14 -1.977802 1 O s 38 1.884457 2 N px
65 1.560337 3 O px 157 1.162850 6 Cl s
192 1.162327 7 Cl s 42 1.138299 2 N px
Vector 219 Occ=0.000000D+00 E= 7.278497D+00
MO Center= 2.4D-01, -6.3D-01, 8.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.473664 5 C s 37 1.421887 2 N s
91 -1.381927 4 O s 122 1.116374 5 C s
14 -1.031541 1 O s 95 -1.004472 4 O s
123 -0.893089 5 C px 119 0.743922 5 C px
10 -0.717703 1 O s 68 0.714183 3 O s
Vector 220 Occ=0.000000D+00 E= 7.410571D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.620032 5 C s 94 1.527224 4 O pz
37 -1.393960 2 N s 41 1.315389 2 N s
95 -1.089368 4 O s 93 -0.885525 4 O py
121 0.773219 5 C pz 107 0.737373 4 O d 1
108 0.719161 4 O d 2 102 -0.697432 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.744908D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264822 6 Cl s 174 -2.263907 7 Cl s
138 -1.894159 6 Cl s 173 1.893392 7 Cl s
140 -1.481796 6 Cl s 175 1.481220 7 Cl s
157 -1.406019 6 Cl s 192 1.404727 7 Cl s
141 1.308012 6 Cl s 176 -1.307613 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.760826D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.210139 8 Cl s 227 -2.988097 8 Cl s
123 2.829474 5 C px 208 -2.679625 8 Cl s
122 -2.549443 5 C s 157 2.217608 6 Cl s
192 2.218450 7 Cl s 210 -2.131621 8 Cl s
211 1.945992 8 Cl s 41 1.518857 2 N s
Vector 223 Occ=0.000000D+00 E= 9.778725D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.129122 5 C s 41 -2.780759 2 N s
123 -2.596973 5 C px 139 -2.278233 6 Cl s
174 -2.279158 7 Cl s 157 -2.261369 6 Cl s
192 -2.261431 7 Cl s 138 1.897155 6 Cl s
173 1.897926 7 Cl s 141 -1.598859 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.350899D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.213571 5 C s 109 2.029124 5 C s
122 1.433135 5 C s 114 0.736728 5 C s
118 -0.598010 5 C s 157 -0.562295 6 Cl s
192 -0.562165 7 Cl s 91 -0.556785 4 O s
94 0.360507 4 O pz 41 -0.349348 2 N s
Vector 225 Occ=0.000000D+00 E= 2.583469D+01
MO Center= -3.7D-01, 6.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.249965 6 Cl py 143 2.229024 6 Cl py
182 1.898861 7 Cl pz 179 1.881191 7 Cl pz
149 -1.587348 6 Cl py 180 1.375220 7 Cl px
177 1.362420 7 Cl px 185 -1.339657 7 Cl pz
183 -0.970081 7 Cl px 152 0.841760 6 Cl py
Vector 226 Occ=0.000000D+00 E= 2.584668D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.343714 8 Cl py 213 2.322238 8 Cl py
219 -1.655354 8 Cl py 217 1.572423 8 Cl pz
214 1.558014 8 Cl pz 180 -1.250911 7 Cl px
177 -1.239337 7 Cl px 145 1.207012 6 Cl px
142 1.195842 6 Cl px 220 -1.110595 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589275D+01
MO Center= 1.1D+00, 4.0D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.829348 8 Cl pz 214 -1.813354 8 Cl pz
122 1.757115 5 C s 180 -1.503059 7 Cl px
177 -1.489817 7 Cl px 216 1.497254 8 Cl py
213 1.484191 8 Cl py 145 -1.430080 6 Cl px
142 -1.417495 6 Cl px 215 -1.321286 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600560D+01
MO Center= -2.3D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.687242 5 C s 182 -2.198010 7 Cl pz
179 -2.181103 7 Cl pz 146 1.631729 6 Cl py
143 1.619274 6 Cl py 185 1.571760 7 Cl pz
147 -1.550106 6 Cl pz 144 -1.537948 6 Cl pz
149 -1.168154 6 Cl py 157 -1.158697 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607144D+01
MO Center= 1.5D-01, 5.5D-01, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.677161 6 Cl pz 144 1.665365 6 Cl pz
182 -1.431587 7 Cl pz 179 -1.421531 7 Cl pz
216 1.404782 8 Cl py 213 1.395024 8 Cl py
180 1.240235 7 Cl px 177 1.231521 7 Cl px
150 -1.206614 6 Cl pz 145 -1.160394 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607547D+01
MO Center= 4.3D-01, 5.0D-01, -8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.752863 7 Cl px 177 1.740631 7 Cl px
217 -1.713822 8 Cl pz 214 -1.702079 8 Cl pz
145 1.451276 6 Cl px 142 1.441192 6 Cl px
146 -1.317776 6 Cl py 143 -1.308561 6 Cl py
183 -1.262090 7 Cl px 220 1.236448 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.709476D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.250997 7 Cl py 181 2.244990 7 Cl py
184 -1.763701 7 Cl py 144 1.726526 6 Cl pz
147 1.721947 6 Cl pz 142 1.632646 6 Cl px
145 1.628457 6 Cl px 150 -1.352284 6 Cl pz
187 1.344010 7 Cl py 148 -1.276156 6 Cl px
Vector 232 Occ=0.000000D+00 E= 2.730875D+01
MO Center= 1.5D+00, 3.3D-01, -9.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.019301 8 Cl px 215 3.006442 8 Cl px
122 -2.735476 5 C s 227 2.519534 8 Cl s
218 -2.383498 8 Cl px 118 1.815454 5 C s
221 1.807277 8 Cl px 211 -1.502117 8 Cl s
123 -1.282228 5 C px 142 -0.981674 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.746850D+01
MO Center= -6.7D-02, 5.8D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.443352 5 C s 157 -2.314658 6 Cl s
192 -2.314490 7 Cl s 178 -2.295113 7 Cl py
181 -2.282729 7 Cl py 123 -2.005627 5 C px
144 1.871366 6 Cl pz 147 1.861398 6 Cl pz
184 1.824546 7 Cl py 119 1.738097 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545474D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302954 2 N s 28 2.151201 2 N s
64 -0.580736 3 O s 33 0.566456 2 N s
10 -0.509782 1 O s 37 0.400123 2 N s
41 -0.390326 2 N s 38 -0.272541 2 N px
65 -0.257669 3 O px 13 0.215075 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.986184D+01
MO Center= -9.4D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.852529 1 O s 1 1.774129 1 O s
56 -1.367183 3 O s 55 1.309211 3 O s
122 0.960718 5 C s 41 -0.724865 2 N s
83 -0.455854 4 O s 10 -0.452345 1 O s
14 0.437929 1 O s 82 0.436613 4 O s
Vector 236 Occ=0.000000D+00 E= 4.988991D+01
MO Center= -2.1D-01, -5.9D-01, 9.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.957633 4 O s 82 1.873415 4 O s
56 1.226964 3 O s 55 -1.174132 3 O s
91 -0.806205 4 O s 118 0.480537 5 C s
2 -0.423811 1 O s 1 0.405629 1 O s
68 -0.399772 3 O s 37 0.346513 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993919D+01
MO Center= -7.8D-01, -8.7D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464775 3 O s 55 -1.400085 3 O s
2 -1.380112 1 O s 1 1.319241 1 O s
83 1.216991 4 O s 82 -1.163264 4 O s
91 0.516421 4 O s 64 0.511834 3 O s
14 0.462991 1 O s 68 -0.454351 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157418D+02
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.357056 6 Cl s 172 -1.356546 7 Cl s
136 -1.090916 6 Cl s 171 1.090506 7 Cl s
138 -1.031025 6 Cl s 173 1.030638 7 Cl s
139 0.706463 6 Cl s 174 -0.706199 7 Cl s
140 -0.336257 6 Cl s 175 0.336137 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157582D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.852307 8 Cl s 206 -1.488904 8 Cl s
208 -1.408331 8 Cl s 209 0.966588 8 Cl s
227 -0.611140 8 Cl s 123 0.480769 5 C px
210 -0.466234 8 Cl s 211 0.425154 8 Cl s
157 0.359277 6 Cl s 192 0.359592 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157923D+02
MO Center= -2.9D-01, 6.2D-01, -8.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.309887 6 Cl s 172 -1.310144 7 Cl s
122 1.254449 5 C s 136 1.052763 6 Cl s
171 1.052969 7 Cl s 138 0.997073 6 Cl s
173 0.997268 7 Cl s 123 -0.735443 5 C px
41 -0.688447 2 N s 139 -0.686451 6 Cl s
center of mass
--------------
x = 0.01344071 y = 0.01646558 z = -0.02868687
moments of inertia (a.u.)
------------------
1741.769593520582 -176.629032222925 356.075302187041
-176.629032222925 1899.985557361724 272.534909277464
356.075302187041 272.534909277464 1532.390282556120
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.037658 -0.101834 -0.101834 0.166011
1 0 1 0 0.065958 0.002032 0.002032 0.061894
1 0 0 1 -0.086135 0.031041 0.031041 -0.148217
2 2 0 0 -48.349389 -231.472690 -231.472690 414.595990
2 1 1 0 0.570037 -43.467038 -43.467038 87.504112
2 1 0 1 -0.404074 88.126177 88.126177 -176.656428
2 0 2 0 -47.941863 -192.486424 -192.486424 337.030986
2 0 1 1 1.398676 69.433364 69.433364 -137.468052
2 0 0 2 -48.843849 -285.034668 -285.034668 521.225486
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-184040.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 974.9 date: Sat Apr 27 02:29:20 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 976.3
Time prior to 1st pass: 976.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418253478 -2.35D+03 4.57D-05 1.07D-04 984.6
d= 0,ls=0.0,diis 2 -1699.1418408538 -1.55D-05 1.14D-05 5.49D-06 992.7
d= 0,ls=0.0,diis 3 -1699.1418398525 1.00D-06 8.74D-06 1.67D-05 1000.9
d= 0,ls=0.0,diis 4 -1699.1418411840 -1.33D-06 4.08D-06 1.86D-06 1009.1
d= 0,ls=0.0,diis 5 -1699.1418413370 -1.53D-07 1.07D-06 2.86D-07 1017.1
Total DFT energy = -1699.141841336955
One electron energy = -3644.967078296751
Coulomb energy = 1413.648781060463
Exchange-Corr. energy = -122.691870901674
Nuclear repulsion energy = 654.868326801006
Numeric. integr. density = 88.000001627356
Total iterative time = 40.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.992441 -2.972689 4.732884 0.001645 -0.001235 0.001286
2 N -1.556647 -1.687003 2.988895 0.000000 0.000000 0.000000
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1031.5 date: Sat Apr 27 02:30:17 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1034.5
Time prior to 1st pass: 1034.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418249844 -2.35D+03 4.59D-05 1.07D-04 1042.7
d= 0,ls=0.0,diis 2 -1699.1418404810 -1.55D-05 1.16D-05 5.90D-06 1050.9
d= 0,ls=0.0,diis 3 -1699.1418392624 1.22D-06 9.46D-06 1.95D-05 1059.0
d= 0,ls=0.0,diis 4 -1699.1418408439 -1.58D-06 4.06D-06 1.84D-06 1067.3
d= 0,ls=0.0,diis 5 -1699.1418409959 -1.52D-07 1.05D-06 2.83D-07 1075.4
Total DFT energy = -1699.141840995893
One electron energy = -3645.047890699432
Coulomb energy = 1413.689529173898
Exchange-Corr. energy = -122.694480825362
Nuclear repulsion energy = 654.911001355003
Numeric. integr. density = 88.000001579011
Total iterative time = 40.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.012441 -2.972689 4.732884 -0.001670 0.000973 -0.001198
2 N -1.556647 -1.687003 2.988895 0.000000 0.000000 0.000000
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 1090.6 date: Sat Apr 27 02:31:16 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1092.0
Time prior to 1st pass: 1092.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418150459 -2.35D+03 4.77D-05 1.64D-04 1100.2
d= 0,ls=0.0,diis 2 -1699.1418355994 -2.06D-05 1.49D-05 1.28D-05 1108.4
d= 0,ls=0.0,diis 3 -1699.1418335645 2.03D-06 1.31D-05 3.47D-05 1116.5
d= 0,ls=0.0,diis 4 -1699.1418363856 -2.82D-06 5.12D-06 3.86D-06 1124.7
d= 0,ls=0.0,diis 5 -1699.1418367206 -3.35D-07 1.43D-06 4.68D-07 1132.3
Total DFT energy = -1699.141836720567
One electron energy = -3645.274349424321
Coulomb energy = 1413.804702663687
Exchange-Corr. energy = -122.696175267391
Nuclear repulsion energy = 655.023985307458
Numeric. integr. density = 88.000001609884
Total iterative time = 40.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.962689 4.732884 -0.001134 0.002670 -0.003304
2 N -1.556647 -1.687003 2.988895 0.000000 0.000000 0.000000
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 1147.7 date: Sat Apr 27 02:32:13 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1149.1
Time prior to 1st pass: 1149.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418127779 -2.35D+03 4.76D-05 1.62D-04 1157.4
d= 0,ls=0.0,diis 2 -1699.1418332578 -2.05D-05 1.45D-05 1.21D-05 1165.5
d= 0,ls=0.0,diis 3 -1699.1418314667 1.79D-06 1.25D-05 3.14D-05 1173.7
d= 0,ls=0.0,diis 4 -1699.1418339865 -2.52D-06 5.07D-06 3.84D-06 1181.9
d= 0,ls=0.0,diis 5 -1699.1418343178 -3.31D-07 1.43D-06 4.74D-07 1190.0
Total DFT energy = -1699.141834317818
One electron energy = -3644.741379357874
Coulomb energy = 1413.533967338900
Exchange-Corr. energy = -122.690200034096
Nuclear repulsion energy = 654.755777735252
Numeric. integr. density = 88.000001598000
Total iterative time = 40.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.982689 4.732884 0.001073 -0.002912 0.003318
2 N -1.556647 -1.687003 2.988895 0.000000 0.000000 0.000000
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 1205.0 date: Sat Apr 27 02:33:10 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1206.4
Time prior to 1st pass: 1206.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417997996 -2.35D+03 5.19D-05 2.18D-04 1214.6
d= 0,ls=0.0,diis 2 -1699.1418232532 -2.35D-05 1.78D-05 1.98D-05 1222.8
d= 0,ls=0.0,diis 3 -1699.1418206469 2.61D-06 1.53D-05 4.69D-05 1230.8
d= 0,ls=0.0,diis 4 -1699.1418244591 -3.81D-06 6.01D-06 5.42D-06 1239.0
d= 0,ls=0.0,diis 5 -1699.1418249274 -4.68D-07 1.76D-06 6.82D-07 1247.2
Total DFT energy = -1699.141824927404
One electron energy = -3644.624152058947
Coulomb energy = 1413.474415812765
Exchange-Corr. energy = -122.689158231675
Nuclear repulsion energy = 654.697069550454
Numeric. integr. density = 88.000001608416
Total iterative time = 40.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.742884 0.001200 -0.003384 0.004876
2 N -1.556647 -1.687003 2.988895 0.000000 0.000000 0.000000
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 1262.4 date: Sat Apr 27 02:34:08 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1263.8
Time prior to 1st pass: 1263.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417997753 -2.35D+03 5.21D-05 2.22D-04 1272.0
d= 0,ls=0.0,diis 2 -1699.1418233733 -2.36D-05 1.82D-05 2.11D-05 1280.1
d= 0,ls=0.0,diis 3 -1699.1418205194 2.85D-06 1.59D-05 5.07D-05 1288.3
d= 0,ls=0.0,diis 4 -1699.1418246760 -4.16D-06 6.08D-06 5.46D-06 1296.4
d= 0,ls=0.0,diis 5 -1699.1418251472 -4.71D-07 1.74D-06 6.79D-07 1304.6
Total DFT energy = -1699.141825147221
One electron energy = -3645.392796048543
Coulomb energy = 1413.864880808234
Exchange-Corr. energy = -122.697244618999
Nuclear repulsion energy = 655.083334712088
Numeric. integr. density = 88.000001625899
Total iterative time = 40.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.722884 -0.001283 0.003240 -0.004907
2 N -1.556647 -1.687003 2.988895 0.000000 0.000000 0.000000
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 1320.2 date: Sat Apr 27 02:35:06 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1321.6
Time prior to 1st pass: 1321.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417576832 -2.35D+03 1.05D-04 4.18D-04 1329.8
d= 0,ls=0.0,diis 2 -1699.1418118767 -5.42D-05 3.34D-05 4.49D-05 1338.1
d= 0,ls=0.0,diis 3 -1699.1417988406 1.30D-05 3.11D-05 1.85D-04 1346.1
d= 0,ls=0.0,diis 4 -1699.1418152231 -1.64D-05 7.34D-06 4.57D-06 1354.2
d= 0,ls=0.0,diis 5 -1699.1418156795 -4.56D-07 1.55D-06 1.89D-07 1362.1
Total DFT energy = -1699.141815679541
One electron energy = -3645.038271626712
Coulomb energy = 1413.681159324448
Exchange-Corr. energy = -122.691899428211
Nuclear repulsion energy = 654.907196050934
Numeric. integr. density = 88.000001741002
Total iterative time = 40.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.001480 0.000699 -0.001001
2 N -1.546647 -1.687003 2.988895 0.006591 -0.002422 0.002673
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 1382.6 date: Sat Apr 27 02:36:08 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1384.0
Time prior to 1st pass: 1384.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417596661 -2.35D+03 1.05D-04 4.21D-04 1392.0
d= 0,ls=0.0,diis 2 -1699.1418141612 -5.45D-05 3.29D-05 4.33D-05 1400.0
d= 0,ls=0.0,diis 3 -1699.1418018357 1.23D-05 3.03D-05 1.75D-04 1408.2
d= 0,ls=0.0,diis 4 -1699.1418173466 -1.55D-05 7.50D-06 4.74D-06 1416.2
d= 0,ls=0.0,diis 5 -1699.1418178190 -4.72D-07 1.49D-06 1.99D-07 1424.2
Total DFT energy = -1699.141817818990
One electron energy = -3644.978232695119
Coulomb energy = 1413.657950056148
Exchange-Corr. energy = -122.694503355002
Nuclear repulsion energy = 654.872968174984
Numeric. integr. density = 88.000001525524
Total iterative time = 40.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.001455 -0.000966 0.001095
2 N -1.566647 -1.687003 2.988895 -0.006475 0.003054 -0.002835
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 1443.6 date: Sat Apr 27 02:37:09 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1445.0
Time prior to 1st pass: 1445.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417753563 -2.35D+03 9.16D-05 3.18D-04 1453.2
d= 0,ls=0.0,diis 2 -1699.1418196787 -4.43D-05 2.35D-05 2.65D-05 1461.3
d= 0,ls=0.0,diis 3 -1699.1418114466 8.23D-06 2.33D-05 1.15D-04 1469.3
d= 0,ls=0.0,diis 4 -1699.1418215457 -1.01D-05 6.62D-06 3.69D-06 1477.2
d= 0,ls=0.0,diis 5 -1699.1418219065 -3.61D-07 1.45D-06 2.21D-07 1485.4
Total DFT energy = -1699.141821906478
One electron energy = -3645.072476477775
Coulomb energy = 1413.697512026878
Exchange-Corr. energy = -122.692736931879
Nuclear repulsion energy = 654.925879476298
Numeric. integr. density = 88.000001546115
Total iterative time = 40.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000753 -0.002739 0.002415
2 N -1.556647 -1.677003 2.988895 -0.002604 0.005234 -0.003344
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 1505.5 date: Sat Apr 27 02:38:11 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1506.9
Time prior to 1st pass: 1507.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417805933 -2.35D+03 9.17D-05 3.20D-04 1514.9
d= 0,ls=0.0,diis 2 -1699.1418248702 -4.43D-05 2.43D-05 2.82D-05 1523.0
d= 0,ls=0.0,diis 3 -1699.1418160505 8.82D-06 2.40D-05 1.23D-04 1530.9
d= 0,ls=0.0,diis 4 -1699.1418268815 -1.08D-05 6.42D-06 3.58D-06 1538.9
d= 0,ls=0.0,diis 5 -1699.1418272339 -3.52D-07 1.44D-06 2.07D-07 1547.1
Total DFT energy = -1699.141827233912
One electron energy = -3644.942490355803
Coulomb energy = 1413.640832765018
Exchange-Corr. energy = -122.693622462331
Nuclear repulsion energy = 654.853452819203
Numeric. integr. density = 88.000001688579
Total iterative time = 40.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000814 0.002500 -0.002398
2 N -1.556647 -1.697003 2.988895 0.002885 -0.004721 0.003315
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 1568.0 date: Sat Apr 27 02:39:13 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1569.4
Time prior to 1st pass: 1569.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417658859 -2.35D+03 8.85D-05 3.81D-04 1577.5
d= 0,ls=0.0,diis 2 -1699.1418151312 -4.92D-05 2.93D-05 3.64D-05 1585.7
d= 0,ls=0.0,diis 3 -1699.1418053042 9.83D-06 2.57D-05 1.40D-04 1593.8
d= 0,ls=0.0,diis 4 -1699.1418175983 -1.23D-05 7.22D-06 5.07D-06 1601.6
d= 0,ls=0.0,diis 5 -1699.1418180718 -4.74D-07 1.90D-06 4.71D-07 1609.6
Total DFT energy = -1699.141818071841
One electron energy = -3644.901599748312
Coulomb energy = 1413.623433505645
Exchange-Corr. energy = -122.694231903596
Nuclear repulsion energy = 654.830580074423
Numeric. integr. density = 88.000001695963
Total iterative time = 40.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.001018 0.002323 -0.004126
2 N -1.556647 -1.687003 2.998895 0.002914 -0.003120 0.006328
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 1629.6 date: Sat Apr 27 02:40:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1631.0
Time prior to 1st pass: 1631.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417656444 -2.35D+03 8.82D-05 3.77D-04 1639.1
d= 0,ls=0.0,diis 2 -1699.1418148198 -4.92D-05 2.87D-05 3.44D-05 1647.0
d= 0,ls=0.0,diis 3 -1699.1418055482 9.27D-06 2.50D-05 1.33D-04 1655.0
d= 0,ls=0.0,diis 4 -1699.1418171227 -1.16D-05 7.37D-06 5.18D-06 1662.9
d= 0,ls=0.0,diis 5 -1699.1418176040 -4.81D-07 1.97D-06 5.02D-07 1670.9
Total DFT energy = -1699.141817604020
One electron energy = -3645.114638960480
Coulomb energy = 1413.715557850681
Exchange-Corr. energy = -122.692155358447
Nuclear repulsion energy = 654.949418864226
Numeric. integr. density = 88.000001551857
Total iterative time = 39.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000934 -0.002477 0.004104
2 N -1.556647 -1.687003 2.978895 -0.002592 0.003563 -0.006305
3 O -3.478355 -0.801659 2.253939 0.000000 0.000000 0.000000
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 1691.1 date: Sat Apr 27 02:41:16 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1692.4
Time prior to 1st pass: 1692.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417940696 -2.35D+03 6.75D-05 2.47D-04 1700.4
d= 0,ls=0.0,diis 2 -1699.1418190812 -2.50D-05 1.99D-05 2.36D-05 1708.4
d= 0,ls=0.0,diis 3 -1699.1418155439 3.54D-06 1.97D-05 6.10D-05 1716.4
d= 0,ls=0.0,diis 4 -1699.1418205713 -5.03D-06 5.96D-06 5.64D-06 1724.3
d= 0,ls=0.0,diis 5 -1699.1418210752 -5.04D-07 1.57D-06 5.80D-07 1732.4
Total DFT energy = -1699.141821075172
One electron energy = -3645.435335757567
Coulomb energy = 1413.882813148271
Exchange-Corr. energy = -122.697621556301
Nuclear repulsion energy = 655.108323090425
Numeric. integr. density = 88.000001577199
Total iterative time = 39.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000232 0.000303 -0.000443
2 N -1.556647 -1.687003 2.988895 -0.004814 0.002114 -0.001526
3 O -3.468355 -0.801659 2.253939 0.005800 -0.002467 0.001849
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 1754.5 date: Sat Apr 27 02:42:20 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1755.9
Time prior to 1st pass: 1756.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1417933399 -2.35D+03 6.71D-05 2.43D-04 1764.0
d= 0,ls=0.0,diis 2 -1699.1418180065 -2.47D-05 2.04D-05 2.44D-05 1772.0
d= 0,ls=0.0,diis 3 -1699.1418139409 4.07D-06 2.04D-05 6.74D-05 1780.1
d= 0,ls=0.0,diis 4 -1699.1418195815 -5.64D-06 5.86D-06 5.48D-06 1788.0
d= 0,ls=0.0,diis 5 -1699.1418200734 -4.92D-07 1.60D-06 5.72D-07 1796.0
Total DFT energy = -1699.141820073414
One electron energy = -3644.581933509191
Coulomb energy = 1413.456646185617
Exchange-Corr. energy = -122.688796804845
Nuclear repulsion energy = 654.672264055006
Numeric. integr. density = 88.000001660634
Total iterative time = 40.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000199 -0.000571 0.000538
2 N -1.556647 -1.687003 2.988895 0.004923 -0.001475 0.001358
3 O -3.488355 -0.801659 2.253939 -0.005756 0.002193 -0.001794
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 1818.6 date: Sat Apr 27 02:43:24 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1820.0
Time prior to 1st pass: 1820.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418229600 -2.35D+03 7.48D-05 1.24D-04 1827.9
d= 0,ls=0.0,diis 2 -1699.1418411128 -1.82D-05 1.20D-05 7.07D-06 1836.0
d= 0,ls=0.0,diis 3 -1699.1418400047 1.11D-06 1.06D-05 1.98D-05 1844.1
d= 0,ls=0.0,diis 4 -1699.1418415623 -1.56D-06 4.23D-06 2.37D-06 1852.0
d= 0,ls=0.0,diis 5 -1699.1418417625 -2.00D-07 1.03D-06 3.57D-07 1860.0
Total DFT energy = -1699.141841762458
One electron energy = -3644.951558571370
Coulomb energy = 1413.642255420589
Exchange-Corr. energy = -122.691181630337
Nuclear repulsion energy = 654.858643018661
Numeric. integr. density = 88.000001579755
Total iterative time = 39.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000563 -0.000253 0.000511
2 N -1.556647 -1.687003 2.988895 0.001843 -0.001464 0.000792
3 O -3.478355 -0.791659 2.253939 -0.002388 0.001619 -0.001302
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 1882.3 date: Sat Apr 27 02:44:28 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1883.7
Time prior to 1st pass: 1883.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418212636 -2.35D+03 7.51D-05 1.24D-04 1892.0
d= 0,ls=0.0,diis 2 -1699.1418395194 -1.83D-05 1.16D-05 6.56D-06 1899.8
d= 0,ls=0.0,diis 3 -1699.1418387017 8.18D-07 9.58D-06 1.62D-05 1908.0
Total DFT energy = -1699.141838701732
One electron energy = -3645.058044533730
Coulomb energy = 1413.690534191366
Exchange-Corr. energy = -122.695091289909
Nuclear repulsion energy = 654.920762930541
Numeric. integr. density = 88.000001635250
Total iterative time = 24.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000563 -0.000099 -0.000312
2 N -1.556647 -1.687003 2.988895 -0.001722 0.002173 -0.001087
3 O -3.478355 -0.811659 2.253939 0.002378 -0.001848 0.001340
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 1930.4 date: Sat Apr 27 02:45:16 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1931.8
Time prior to 1st pass: 1931.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418235851 -2.35D+03 9.00D-05 1.14D-04 1940.0
d= 0,ls=0.0,diis 2 -1699.1418404140 -1.68D-05 1.13D-05 5.85D-06 1948.0
d= 0,ls=0.0,diis 3 -1699.1418398277 5.86D-07 7.75D-06 1.30D-05 1956.1
Total DFT energy = -1699.141839827742
One electron energy = -3644.955861628930
Coulomb energy = 1413.639175822006
Exchange-Corr. energy = -122.694798656165
Nuclear repulsion energy = 654.869644635346
Numeric. integr. density = 88.000001657033
Total iterative time = 24.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000708 0.000326 -0.000110
2 N -1.556647 -1.687003 2.988895 -0.001268 0.001220 -0.001850
3 O -3.478355 -0.801659 2.263939 0.001850 -0.001438 0.001773
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 1978.0 date: Sat Apr 27 02:46:03 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1979.4
Time prior to 1st pass: 1979.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418233041 -2.35D+03 8.98D-05 1.13D-04 1987.2
d= 0,ls=0.0,diis 2 -1699.1418400735 -1.68D-05 1.15D-05 6.20D-06 1995.3
d= 0,ls=0.0,diis 3 -1699.1418392863 7.87D-07 8.81D-06 1.55D-05 2003.3
Total DFT energy = -1699.141839286310
One electron energy = -3645.059720542322
Coulomb energy = 1413.699585483217
Exchange-Corr. energy = -122.691561968362
Nuclear repulsion energy = 654.909857741157
Numeric. integr. density = 88.000001551377
Total iterative time = 23.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000655 -0.000565 0.000174
2 N -1.556647 -1.687003 2.988895 0.001563 -0.000697 0.001802
3 O -3.478355 -0.801659 2.243939 -0.001972 0.001255 -0.001808
4 O 0.853171 -1.139485 1.437525 0.000000 0.000000 0.000000
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 2025.2 date: Sat Apr 27 02:46:50 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2026.6
Time prior to 1st pass: 2026.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418235360 -2.35D+03 7.57D-05 8.08D-05 2034.7
d= 0,ls=0.0,diis 2 -1699.1418386539 -1.51D-05 1.53D-05 4.46D-06 2042.6
d= 0,ls=0.0,diis 3 -1699.1418365435 2.11D-06 1.15D-05 2.86D-05 2050.6
d= 0,ls=0.0,diis 4 -1699.1418391676 -2.62D-06 1.83D-06 3.11D-07 2058.8
d= 0,ls=0.0,diis 5 -1699.1418391917 -2.42D-08 9.48D-07 6.30D-08 2066.9
Total DFT energy = -1699.141839191713
One electron energy = -3644.805421244540
Coulomb energy = 1413.570601074366
Exchange-Corr. energy = -122.691334191115
Nuclear repulsion energy = 654.784315169576
Numeric. integr. density = 88.000001457395
Total iterative time = 40.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000093 -0.000221 0.000189
2 N -1.556647 -1.687003 2.988895 -0.000378 0.000595 -0.000508
3 O -3.478355 -0.801659 2.253939 -0.000669 -0.000043 0.000160
4 O 0.863171 -1.139485 1.437525 0.002072 -0.000510 0.000264
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 2091.5 date: Sat Apr 27 02:47:57 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2092.9
Time prior to 1st pass: 2093.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418228626 -2.35D+03 7.59D-05 8.16D-05 2101.1
d= 0,ls=0.0,diis 2 -1699.1418380488 -1.52D-05 1.62D-05 5.17D-06 2109.1
d= 0,ls=0.0,diis 3 -1699.1418355323 2.52D-06 1.22D-05 3.37D-05 2117.3
d= 0,ls=0.0,diis 4 -1699.1418386316 -3.10D-06 1.81D-06 2.85D-07 2125.5
d= 0,ls=0.0,diis 5 -1699.1418386537 -2.21D-08 9.40D-07 6.13D-08 2133.6
Total DFT energy = -1699.141838653708
One electron energy = -3645.210383747407
Coulomb energy = 1413.768098638721
Exchange-Corr. energy = -122.695036134499
Nuclear repulsion energy = 654.995482589477
Numeric. integr. density = 88.000001755357
Total iterative time = 40.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000125 -0.000045 -0.000097
2 N -1.556647 -1.687003 2.988895 0.000666 -0.000054 0.000419
3 O -3.478355 -0.801659 2.253939 0.000542 -0.000131 -0.000188
4 O 0.843171 -1.139485 1.437525 -0.002143 0.000486 -0.000381
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 2157.7 date: Sat Apr 27 02:49:03 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2159.1
Time prior to 1st pass: 2159.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418263867 -2.35D+03 9.93D-05 7.79D-05 2167.1
d= 0,ls=0.0,diis 2 -1699.1418396142 -1.32D-05 2.37D-05 1.44D-05 2175.0
d= 0,ls=0.0,diis 3 -1699.1418364690 3.15D-06 1.59D-05 4.71D-05 2182.8
d= 0,ls=0.0,diis 4 -1699.1418409458 -4.48D-06 3.36D-06 1.20D-06 2190.9
d= 0,ls=0.0,diis 5 -1699.1418410150 -6.92D-08 1.52D-06 4.94D-07 2199.0
Total DFT energy = -1699.141841015000
One electron energy = -3645.179520801135
Coulomb energy = 1413.756601321471
Exchange-Corr. energy = -122.694354922135
Nuclear repulsion energy = 654.975433386799
Numeric. integr. density = 88.000001778885
Total iterative time = 39.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000308 -0.000242 0.000512
2 N -1.556647 -1.687003 2.988895 0.000679 -0.000243 -0.000115
3 O -3.478355 -0.801659 2.253939 -0.000079 0.000123 -0.000053
4 O 0.853171 -1.129485 1.437525 -0.000517 0.001706 -0.001384
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 2223.0 date: Sat Apr 27 02:50:08 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2224.4
Time prior to 1st pass: 2224.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418262008 -2.35D+03 9.90D-05 7.74D-05 2232.6
d= 0,ls=0.0,diis 2 -1699.1418394098 -1.32D-05 2.34D-05 1.40D-05 2240.7
d= 0,ls=0.0,diis 3 -1699.1418363941 3.02D-06 1.57D-05 4.53D-05 2249.0
d= 0,ls=0.0,diis 4 -1699.1418407099 -4.32D-06 3.27D-06 1.12D-06 2256.8
d= 0,ls=0.0,diis 5 -1699.1418407732 -6.33D-08 1.48D-06 4.73D-07 2264.9
Total DFT energy = -1699.141840773151
One electron energy = -3644.835895416393
Coulomb energy = 1413.582017273111
Exchange-Corr. energy = -122.692013527368
Nuclear repulsion energy = 654.804050897499
Numeric. integr. density = 88.000001402142
Total iterative time = 40.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000276 -0.000029 -0.000418
2 N -1.556647 -1.687003 2.988895 -0.000398 0.000791 0.000025
3 O -3.478355 -0.801659 2.253939 -0.000063 -0.000296 0.000028
4 O 0.853171 -1.149485 1.437525 0.000463 -0.001721 0.001235
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 2290.4 date: Sat Apr 27 02:51:16 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2291.7
Time prior to 1st pass: 2291.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418171803 -2.35D+03 9.06D-05 1.17D-04 2299.9
d= 0,ls=0.0,diis 2 -1699.1418345831 -1.74D-05 3.20D-05 2.65D-05 2308.1
d= 0,ls=0.0,diis 3 -1699.1418302039 4.38D-06 1.96D-05 7.17D-05 2316.2
d= 0,ls=0.0,diis 4 -1699.1418371086 -6.90D-06 3.94D-06 1.76D-06 2324.3
d= 0,ls=0.0,diis 5 -1699.1418372247 -1.16D-07 1.66D-06 5.67D-07 2332.2
Total DFT energy = -1699.141837224663
One electron energy = -3644.814748451010
Coulomb energy = 1413.570302759881
Exchange-Corr. energy = -122.692026915222
Nuclear repulsion energy = 654.794635381689
Numeric. integr. density = 88.000001349690
Total iterative time = 40.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000433 0.000267 -0.000540
2 N -1.556647 -1.687003 2.988895 -0.000639 0.000269 -0.000259
3 O -3.478355 -0.801659 2.253939 0.000177 -0.000141 0.000175
4 O 0.853171 -1.139485 1.447525 0.000281 -0.001303 0.002503
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 2357.2 date: Sat Apr 27 02:52:22 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2358.6
Time prior to 1st pass: 2358.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418157462 -2.35D+03 9.11D-05 1.18D-04 2366.8
d= 0,ls=0.0,diis 2 -1699.1418331512 -1.74D-05 3.24D-05 2.75D-05 2375.0
d= 0,ls=0.0,diis 3 -1699.1418286057 4.55D-06 1.99D-05 7.44D-05 2383.1
d= 0,ls=0.0,diis 4 -1699.1418357676 -7.16D-06 4.05D-06 1.87D-06 2391.0
d= 0,ls=0.0,diis 5 -1699.1418358915 -1.24D-07 1.74D-06 6.09D-07 2399.1
Total DFT energy = -1699.141835891503
One electron energy = -3645.202059021863
Coulomb energy = 1413.769012397653
Exchange-Corr. energy = -122.694367313210
Nuclear repulsion energy = 654.985578045917
Numeric. integr. density = 88.000001816423
Total iterative time = 40.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000462 -0.000531 0.000630
2 N -1.556647 -1.687003 2.988895 0.000924 0.000275 0.000162
3 O -3.478355 -0.801659 2.253939 -0.000319 -0.000031 -0.000199
4 O 0.853171 -1.139485 1.427525 -0.000344 0.001311 -0.002668
5 C 0.659891 0.336073 -0.701741 0.000000 0.000000 0.000000
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 2422.9 date: Sat Apr 27 02:53:28 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2424.3
Time prior to 1st pass: 2424.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418089792 -2.35D+03 1.84D-04 1.53D-04 2432.5
d= 0,ls=0.0,diis 2 -1699.1418340130 -2.50D-05 3.89D-05 7.03D-06 2440.5
d= 0,ls=0.0,diis 3 -1699.1418330936 9.19D-07 1.25D-05 1.87D-05 2448.5
d= 0,ls=0.0,diis 4 -1699.1418346707 -1.58D-06 6.22D-06 2.62D-06 2456.3
d= 0,ls=0.0,diis 5 -1699.1418349251 -2.54D-07 1.26D-06 1.42D-07 2464.3
Total DFT energy = -1699.141834925097
One electron energy = -3644.979550185859
Coulomb energy = 1413.656612415525
Exchange-Corr. energy = -122.693305333886
Nuclear repulsion energy = 654.874408179123
Numeric. integr. density = 88.000001789946
Total iterative time = 39.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000124 -0.000178 0.000161
2 N -1.556647 -1.687003 2.988895 0.000537 0.000065 0.000116
3 O -3.478355 -0.801659 2.253939 -0.000227 -0.000033 -0.000047
4 O 0.853171 -1.139485 1.437525 -0.000943 0.000221 -0.000289
5 C 0.669891 0.336073 -0.701741 0.002753 -0.000081 -0.000026
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 2490.6 date: Sat Apr 27 02:54:36 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2492.0
Time prior to 1st pass: 2492.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418124992 -2.35D+03 1.82D-04 1.53D-04 2500.0
d= 0,ls=0.0,diis 2 -1699.1418375243 -2.50D-05 3.93D-05 6.69D-06 2508.1
d= 0,ls=0.0,diis 3 -1699.1418368281 6.96D-07 1.23D-05 1.61D-05 2516.3
d= 0,ls=0.0,diis 4 -1699.1418381695 -1.34D-06 5.92D-06 2.48D-06 2524.2
d= 0,ls=0.0,diis 5 -1699.1418384091 -2.40D-07 1.23D-06 1.40D-07 2532.2
Total DFT energy = -1699.141838409087
One electron energy = -3645.036509613886
Coulomb energy = 1413.682321331150
Exchange-Corr. energy = -122.693067555042
Nuclear repulsion energy = 654.905417428690
Numeric. integr. density = 88.000001397873
Total iterative time = 40.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000091 -0.000091 -0.000065
2 N -1.556647 -1.687003 2.988895 -0.000259 0.000479 -0.000206
3 O -3.478355 -0.801659 2.253939 0.000090 -0.000140 0.000022
4 O 0.853171 -1.139485 1.437525 0.000888 -0.000247 0.000168
5 C 0.649891 0.336073 -0.701741 -0.002385 -0.000081 0.000128
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 2559.3 date: Sat Apr 27 02:55:45 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2560.7
Time prior to 1st pass: 2560.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418100020 -2.35D+03 1.29D-04 1.55D-04 2568.9
d= 0,ls=0.0,diis 2 -1699.1418354129 -2.54D-05 3.76D-05 2.08D-05 2577.0
d= 0,ls=0.0,diis 3 -1699.1418320482 3.36D-06 1.76D-05 5.97D-05 2585.1
d= 0,ls=0.0,diis 4 -1699.1418373270 -5.28D-06 6.38D-06 1.73D-06 2593.0
d= 0,ls=0.0,diis 5 -1699.1418375004 -1.73D-07 1.33D-06 2.54D-07 2600.8
Total DFT energy = -1699.141837500370
One electron energy = -3644.995096138396
Coulomb energy = 1413.664518066154
Exchange-Corr. energy = -122.692718222334
Nuclear repulsion energy = 654.881458794207
Numeric. integr. density = 88.000001297139
Total iterative time = 40.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000043 -0.000052 -0.000019
2 N -1.556647 -1.687003 2.988895 -0.000358 0.000127 0.000193
3 O -3.478355 -0.801659 2.253939 0.000119 -0.000128 -0.000022
4 O 0.853171 -1.139485 1.437525 0.000243 -0.000960 0.000488
5 C 0.659891 0.346073 -0.701741 0.000156 0.002483 -0.000282
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 2627.0 date: Sat Apr 27 02:56:52 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2628.3
Time prior to 1st pass: 2628.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418084497 -2.35D+03 1.30D-04 1.55D-04 2636.5
d= 0,ls=0.0,diis 2 -1699.1418338695 -2.54D-05 3.78D-05 2.06D-05 2644.7
d= 0,ls=0.0,diis 3 -1699.1418304653 3.40D-06 1.78D-05 5.98D-05 2652.6
d= 0,ls=0.0,diis 4 -1699.1418357623 -5.30D-06 6.37D-06 1.78D-06 2660.5
d= 0,ls=0.0,diis 5 -1699.1418359368 -1.74D-07 1.34D-06 2.86D-07 2668.5
Total DFT energy = -1699.141835936772
One electron energy = -3645.020906142503
Coulomb energy = 1413.674396692452
Exchange-Corr. energy = -122.693660486657
Nuclear repulsion energy = 654.898333999936
Numeric. integr. density = 88.000001893123
Total iterative time = 40.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000077 -0.000215 0.000112
2 N -1.556647 -1.687003 2.988895 0.000645 0.000409 -0.000274
3 O -3.478355 -0.801659 2.253939 -0.000264 -0.000042 -0.000005
4 O 0.853171 -1.139485 1.437525 -0.000297 0.000947 -0.000636
5 C 0.659891 0.326073 -0.701741 0.000166 -0.002623 0.000435
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 2694.0 date: Sat Apr 27 02:57:59 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2695.4
Time prior to 1st pass: 2695.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418056910 -2.35D+03 1.21D-04 1.73D-04 2703.6
d= 0,ls=0.0,diis 2 -1699.1418310602 -2.54D-05 3.80D-05 3.62D-05 2711.7
d= 0,ls=0.0,diis 3 -1699.1418265863 4.47D-06 2.14D-05 8.65D-05 2719.7
d= 0,ls=0.0,diis 4 -1699.1418342334 -7.65D-06 6.43D-06 2.11D-06 2727.8
d= 0,ls=0.0,diis 5 -1699.1418344362 -2.03D-07 1.64D-06 3.80D-07 2735.7
Total DFT energy = -1699.141834436208
One electron energy = -3645.036124587610
Coulomb energy = 1413.680915245960
Exchange-Corr. energy = -122.693855243562
Nuclear repulsion energy = 654.907230149004
Numeric. integr. density = 88.000001973682
Total iterative time = 40.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000055 -0.000173 0.000166
2 N -1.556647 -1.687003 2.988895 0.000734 0.000421 -0.000533
3 O -3.478355 -0.801659 2.253939 -0.000309 -0.000053 0.000001
4 O 0.853171 -1.139485 1.437525 -0.000307 0.000577 -0.001373
5 C 0.659891 0.336073 -0.691741 0.000094 -0.000462 0.002948
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 2761.2 date: Sat Apr 27 02:59:06 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2762.6
Time prior to 1st pass: 2762.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418071492 -2.35D+03 1.20D-04 1.73D-04 2770.7
d= 0,ls=0.0,diis 2 -1699.1418324386 -2.53D-05 3.76D-05 3.62D-05 2778.8
d= 0,ls=0.0,diis 3 -1699.1418279939 4.44D-06 2.12D-05 8.62D-05 2786.9
d= 0,ls=0.0,diis 4 -1699.1418356165 -7.62D-06 6.42D-06 2.07D-06 2795.1
d= 0,ls=0.0,diis 5 -1699.1418358157 -1.99D-07 1.65D-06 3.49D-07 2803.2
Total DFT energy = -1699.141835815720
One electron energy = -3644.979971873823
Coulomb energy = 1413.658019948551
Exchange-Corr. energy = -122.692530813878
Nuclear repulsion energy = 654.872646923430
Numeric. integr. density = 88.000001203855
Total iterative time = 40.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000021 -0.000094 -0.000074
2 N -1.556647 -1.687003 2.988895 -0.000442 0.000118 0.000449
3 O -3.478355 -0.801659 2.253939 0.000162 -0.000116 -0.000028
4 O 0.853171 -1.139485 1.437525 0.000249 -0.000567 0.001201
5 C 0.659891 0.336073 -0.711741 0.000238 0.000257 -0.002788
6 Cl -1.327693 -1.052117 -3.085583 0.000000 0.000000 0.000000
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 2828.9 date: Sat Apr 27 03:00:14 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2830.3
Time prior to 1st pass: 2830.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418398784 -2.35D+03 9.55D-05 3.29D-05 2838.5
d= 0,ls=0.0,diis 2 -1699.1418450690 -5.19D-06 1.96D-05 4.83D-06 2846.7
d= 0,ls=0.0,diis 3 -1699.1418446391 4.30D-07 9.77D-06 8.82D-06 2854.6
Total DFT energy = -1699.141844639130
One electron energy = -3645.325638756372
Coulomb energy = 1413.824908200737
Exchange-Corr. energy = -122.694470628920
Nuclear repulsion energy = 655.053356545425
Numeric. integr. density = 88.000001565996
Total iterative time = 24.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000004 -0.000155 0.000068
2 N -1.556647 -1.687003 2.988895 0.000040 0.000319 -0.000078
3 O -3.478355 -0.801659 2.253939 -0.000017 -0.000106 0.000038
4 O 0.853171 -1.139485 1.437525 -0.000042 0.000031 -0.000307
5 C 0.659891 0.336073 -0.701741 -0.000349 -0.000284 -0.000127
6 Cl -1.317693 -1.052117 -3.085583 0.000818 0.000317 0.000517
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 2882.1 date: Sat Apr 27 03:01:07 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2883.5
Time prior to 1st pass: 2883.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418387912 -2.35D+03 9.53D-05 3.27D-05 2891.4
d= 0,ls=0.0,diis 2 -1699.1418439451 -5.15D-06 1.91D-05 4.83D-06 2899.5
d= 0,ls=0.0,diis 3 -1699.1418434824 4.63D-07 9.92D-06 9.21D-06 2907.5
Total DFT energy = -1699.141843482409
One electron energy = -3644.690394799496
Coulomb energy = 1413.514007028265
Exchange-Corr. energy = -122.691895680204
Nuclear repulsion energy = 654.726439969027
Numeric. integr. density = 88.000001547778
Total iterative time = 23.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000046 -0.000102 0.000011
2 N -1.556647 -1.687003 2.988895 0.000276 0.000197 0.000019
3 O -3.478355 -0.801659 2.253939 -0.000145 -0.000057 -0.000072
4 O 0.853171 -1.139485 1.437525 -0.000019 -0.000050 0.000174
5 C 0.659891 0.336073 -0.701741 0.000682 0.000117 0.000245
6 Cl -1.337693 -1.052117 -3.085583 -0.000934 -0.000358 -0.000602
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 2934.1 date: Sat Apr 27 03:01:59 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2935.5
Time prior to 1st pass: 2935.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418417226 -2.35D+03 7.67D-05 2.87D-05 2943.4
d= 0,ls=0.0,diis 2 -1699.1418464384 -4.72D-06 1.79D-05 3.35D-06 2951.5
d= 0,ls=0.0,diis 3 -1699.1418459286 5.10D-07 9.18D-06 7.92D-06 2959.7
Total DFT energy = -1699.141845928646
One electron energy = -3645.258953012553
Coulomb energy = 1413.790621216258
Exchange-Corr. energy = -122.693980001639
Nuclear repulsion energy = 655.020465869289
Numeric. integr. density = 88.000001677865
Total iterative time = 24.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000023 -0.000141 0.000055
2 N -1.556647 -1.687003 2.988895 0.000171 0.000291 -0.000078
3 O -3.478355 -0.801659 2.253939 -0.000076 -0.000084 -0.000005
4 O 0.853171 -1.139485 1.437525 -0.000004 0.000104 -0.000020
5 C 0.659891 0.336073 -0.701741 0.000031 -0.000569 -0.000089
6 Cl -1.327693 -1.042117 -3.085583 0.000260 0.000564 0.000341
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 2986.2 date: Sat Apr 27 03:02:51 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2987.6
Time prior to 1st pass: 2987.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418412772 -2.35D+03 7.71D-05 2.86D-05 2995.9
d= 0,ls=0.0,diis 2 -1699.1418459749 -4.70D-06 1.77D-05 3.31D-06 3004.1
d= 0,ls=0.0,diis 3 -1699.1418454646 5.10D-07 9.25D-06 7.92D-06 3012.3
Total DFT energy = -1699.141845464598
One electron energy = -3644.756559857260
Coulomb energy = 1413.548073689135
Exchange-Corr. energy = -122.692382304985
Nuclear repulsion energy = 654.759023008512
Numeric. integr. density = 88.000001533660
Total iterative time = 24.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000018 -0.000116 0.000025
2 N -1.556647 -1.687003 2.988895 0.000141 0.000226 0.000018
3 O -3.478355 -0.801659 2.253939 -0.000084 -0.000080 -0.000028
4 O 0.853171 -1.139485 1.437525 -0.000054 -0.000124 -0.000109
5 C 0.659891 0.336073 -0.701741 0.000308 0.000406 0.000212
6 Cl -1.327693 -1.062117 -3.085583 -0.000385 -0.000610 -0.000434
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 3039.3 date: Sat Apr 27 03:03:45 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3040.7
Time prior to 1st pass: 3040.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418380687 -2.35D+03 1.09D-04 3.76D-05 3048.7
d= 0,ls=0.0,diis 2 -1699.1418436000 -5.53D-06 1.99D-05 7.29D-06 3056.7
d= 0,ls=0.0,diis 3 -1699.1418431376 4.62D-07 1.07D-05 1.16D-05 3064.7
d= 0,ls=0.0,diis 4 -1699.1418444480 -1.31D-06 2.85D-06 4.03D-07 3072.6
d= 0,ls=0.0,diis 5 -1699.1418444867 -3.87D-08 7.88D-07 8.27D-08 3080.8
Total DFT energy = -1699.141844486721
One electron energy = -3645.553360647783
Coulomb energy = 1413.943113035639
Exchange-Corr. energy = -122.694760746985
Nuclear repulsion energy = 655.163163872408
Numeric. integr. density = 88.000001378221
Total iterative time = 40.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000006 -0.000120 0.000032
2 N -1.556647 -1.687003 2.988895 0.000044 0.000249 -0.000007
3 O -3.478355 -0.801659 2.253939 -0.000020 -0.000096 -0.000067
4 O 0.853171 -1.139485 1.437525 -0.000229 0.000004 -0.000516
5 C 0.659891 0.336073 -0.701741 -0.000011 -0.000260 -0.000479
6 Cl -1.327693 -1.052117 -3.075583 0.000495 0.000369 0.001027
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 3109.0 date: Sat Apr 27 03:04:54 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3110.4
Time prior to 1st pass: 3110.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418373661 -2.35D+03 1.09D-04 3.74D-05 3118.6
d= 0,ls=0.0,diis 2 -1699.1418428741 -5.51D-06 2.00D-05 7.17D-06 3126.8
d= 0,ls=0.0,diis 3 -1699.1418423829 4.91D-07 1.09D-05 1.18D-05 3135.0
d= 0,ls=0.0,diis 4 -1699.1418437031 -1.32D-06 2.77D-06 4.61D-07 3143.0
d= 0,ls=0.0,diis 5 -1699.1418437444 -4.12D-08 8.29D-07 1.06D-07 3151.0
Total DFT energy = -1699.141843744366
One electron energy = -3644.463302375563
Coulomb energy = 1413.396027044635
Exchange-Corr. energy = -122.691614619730
Nuclear repulsion energy = 654.617046206292
Numeric. integr. density = 88.000001730096
Total iterative time = 40.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000029 -0.000146 0.000061
2 N -1.556647 -1.687003 2.988895 0.000249 0.000288 -0.000076
3 O -3.478355 -0.801659 2.253939 -0.000126 -0.000074 0.000039
4 O 0.853171 -1.139485 1.437525 0.000168 -0.000027 0.000386
5 C 0.659891 0.336073 -0.701741 0.000340 0.000091 0.000596
6 Cl -1.327693 -1.052117 -3.095583 -0.000608 -0.000408 -0.001110
7 Cl -0.395509 3.497934 -0.031623 0.000000 0.000000 0.000000
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 3176.6 date: Sat Apr 27 03:06:02 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3178.0
Time prior to 1st pass: 3178.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418424343 -2.35D+03 9.33D-05 2.61D-05 3186.2
d= 0,ls=0.0,diis 2 -1699.1418469376 -4.50D-06 1.60D-05 1.85D-06 3194.4
d= 0,ls=0.0,diis 3 -1699.1418468005 1.37D-07 6.99D-06 3.31D-06 3201.9
Total DFT energy = -1699.141846800545
One electron energy = -3645.139235594913
Coulomb energy = 1413.733458629340
Exchange-Corr. energy = -122.693869134085
Nuclear repulsion energy = 654.957799299113
Numeric. integr. density = 88.000001623677
Total iterative time = 23.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000004 -0.000148 0.000064
2 N -1.556647 -1.687003 2.988895 0.000048 0.000299 -0.000067
3 O -3.478355 -0.801659 2.253939 -0.000034 -0.000140 0.000015
4 O 0.853171 -1.139485 1.437525 0.000018 0.000129 -0.000142
5 C 0.659891 0.336073 -0.701741 -0.000209 0.000076 0.000145
6 Cl -1.327693 -1.052117 -3.085583 -0.000006 -0.000105 -0.000088
7 Cl -0.385509 3.497934 -0.031623 0.000502 -0.000339 -0.000102
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 3229.9 date: Sat Apr 27 03:06:55 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3231.3
Time prior to 1st pass: 3231.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418416963 -2.35D+03 9.29D-05 2.60D-05 3239.5
d= 0,ls=0.0,diis 2 -1699.1418461835 -4.49D-06 1.55D-05 1.91D-06 3247.6
d= 0,ls=0.0,diis 3 -1699.1418460040 1.80D-07 7.02D-06 3.82D-06 3255.6
Total DFT energy = -1699.141846003957
One electron energy = -3644.876223992510
Coulomb energy = 1413.605214404829
Exchange-Corr. energy = -122.692491750395
Nuclear repulsion energy = 654.821655334119
Numeric. integr. density = 88.000001535689
Total iterative time = 24.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000047 -0.000105 0.000011
2 N -1.556647 -1.687003 2.988895 0.000274 0.000210 0.000016
3 O -3.478355 -0.801659 2.253939 -0.000132 -0.000019 -0.000051
4 O 0.853171 -1.139485 1.437525 -0.000078 -0.000146 0.000007
5 C 0.659891 0.336073 -0.701741 0.000551 -0.000234 -0.000018
6 Cl -1.327693 -1.052117 -3.085583 -0.000119 0.000058 -0.000006
7 Cl -0.405509 3.497934 -0.031623 -0.000573 0.000485 0.000111
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 3283.4 date: Sat Apr 27 03:07:49 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3284.8
Time prior to 1st pass: 3284.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418329033 -2.35D+03 1.15D-04 4.79D-05 3292.8
d= 0,ls=0.0,diis 2 -1699.1418395233 -6.62D-06 2.38D-05 1.18D-05 3300.7
d= 0,ls=0.0,diis 3 -1699.1418389501 5.73D-07 1.33D-05 1.72D-05 3308.7
d= 0,ls=0.0,diis 4 -1699.1418408888 -1.94D-06 3.10D-06 7.52D-07 3316.5
d= 0,ls=0.0,diis 5 -1699.1418409571 -6.83D-08 9.79D-07 1.35D-07 3324.2
Total DFT energy = -1699.141840957074
One electron energy = -3644.340439814133
Coulomb energy = 1413.334314312065
Exchange-Corr. energy = -122.691143448231
Nuclear repulsion energy = 654.555427993226
Numeric. integr. density = 88.000001640014
Total iterative time = 39.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000034 -0.000140 0.000065
2 N -1.556647 -1.687003 2.988895 0.000269 0.000264 -0.000092
3 O -3.478355 -0.801659 2.253939 -0.000144 -0.000104 0.000002
4 O 0.853171 -1.139485 1.437525 0.000060 -0.000443 0.000137
5 C 0.659891 0.336073 -0.701741 0.000281 -0.000830 -0.000083
6 Cl -1.327693 -1.052117 -3.085583 -0.000094 -0.000276 -0.000241
7 Cl -0.395509 3.507934 -0.031623 -0.000422 0.001626 0.000233
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 3350.8 date: Sat Apr 27 03:08:56 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3352.2
Time prior to 1st pass: 3352.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418341042 -2.35D+03 1.16D-04 4.85D-05 3360.1
d= 0,ls=0.0,diis 2 -1699.1418407659 -6.66D-06 2.38D-05 1.20D-05 3367.9
d= 0,ls=0.0,diis 3 -1699.1418402395 5.26D-07 1.32D-05 1.71D-05 3375.6
d= 0,ls=0.0,diis 4 -1699.1418421706 -1.93D-06 3.16D-06 6.84D-07 3383.3
d= 0,ls=0.0,diis 5 -1699.1418422354 -6.48D-08 9.61D-07 1.18D-07 3391.0
Total DFT energy = -1699.141842235416
One electron energy = -3645.677167591916
Coulomb energy = 1414.005294228853
Exchange-Corr. energy = -122.695241147491
Nuclear repulsion energy = 655.225272275138
Numeric. integr. density = 88.000001424986
Total iterative time = 38.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000001 -0.000128 0.000029
2 N -1.556647 -1.687003 2.988895 0.000021 0.000274 0.000007
3 O -3.478355 -0.801659 2.253939 -0.000001 -0.000066 -0.000029
4 O 0.853171 -1.139485 1.437525 -0.000119 0.000424 -0.000266
5 C 0.659891 0.336073 -0.701741 0.000045 0.000698 0.000218
6 Cl -1.327693 -1.052117 -3.085583 -0.000030 0.000230 0.000146
7 Cl -0.395509 3.487934 -0.031623 0.000362 -0.001507 -0.000231
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 3418.8 date: Sat Apr 27 03:10:04 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3420.2
Time prior to 1st pass: 3420.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418428781 -2.35D+03 7.02D-05 2.47D-05 3427.9
d= 0,ls=0.0,diis 2 -1699.1418471379 -4.26D-06 1.55D-05 1.60D-06 3435.8
d= 0,ls=0.0,diis 3 -1699.1418469197 2.18D-07 7.23D-06 3.69D-06 3443.5
Total DFT energy = -1699.141846919733
One electron energy = -3644.935657951558
Coulomb energy = 1413.636562553399
Exchange-Corr. energy = -122.692906884456
Nuclear repulsion energy = 654.850155362882
Numeric. integr. density = 88.000001457617
Total iterative time = 23.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000019 -0.000116 0.000013
2 N -1.556647 -1.687003 2.988895 0.000128 0.000227 0.000042
3 O -3.478355 -0.801659 2.253939 -0.000068 -0.000047 -0.000035
4 O 0.853171 -1.139485 1.437525 -0.000061 0.000206 -0.000021
5 C 0.659891 0.336073 -0.701741 0.000212 -0.000219 -0.000347
6 Cl -1.327693 -1.052117 -3.085583 -0.000089 -0.000258 -0.000137
7 Cl -0.395509 3.497934 -0.021623 -0.000135 0.000319 0.000431
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 3472.0 date: Sat Apr 27 03:10:57 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3473.4
Time prior to 1st pass: 3473.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418430256 -2.35D+03 7.03D-05 2.47D-05 3481.2
d= 0,ls=0.0,diis 2 -1699.1418472966 -4.27D-06 1.57D-05 1.61D-06 3489.0
d= 0,ls=0.0,diis 3 -1699.1418470817 2.15D-07 7.20D-06 3.68D-06 3496.6
Total DFT energy = -1699.141847081667
One electron energy = -3645.079617406147
Coulomb energy = 1413.702037627513
Exchange-Corr. energy = -122.693452514162
Nuclear repulsion energy = 654.929185211128
Numeric. integr. density = 88.000001741603
Total iterative time = 23.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000024 -0.000138 0.000063
2 N -1.556647 -1.687003 2.988895 0.000193 0.000284 -0.000094
3 O -3.478355 -0.801659 2.253939 -0.000097 -0.000114 -0.000000
4 O 0.853171 -1.139485 1.437525 0.000001 -0.000226 -0.000110
5 C 0.659891 0.336073 -0.701741 0.000131 0.000058 0.000472
6 Cl -1.327693 -1.052117 -3.085583 -0.000038 0.000210 0.000039
7 Cl -0.395509 3.497934 -0.041623 0.000060 -0.000165 -0.000419
8 Cl 3.848154 0.446249 -1.838959 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 3524.3 date: Sat Apr 27 03:11:50 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3525.7
Time prior to 1st pass: 3525.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418350706 -2.35D+03 5.47D-05 3.94D-05 3533.5
d= 0,ls=0.0,diis 2 -1699.1418409237 -5.85D-06 2.54D-05 1.02D-05 3541.2
d= 0,ls=0.0,diis 3 -1699.1418404347 4.89D-07 1.27D-05 1.48D-05 3548.9
d= 0,ls=0.0,diis 4 -1699.1418421110 -1.68D-06 3.01D-06 6.28D-07 3556.8
d= 0,ls=0.0,diis 5 -1699.1418421660 -5.50D-08 8.27D-07 1.30D-07 3564.4
Total DFT energy = -1699.141842166033
One electron energy = -3644.361532225689
Coulomb energy = 1413.344706999881
Exchange-Corr. energy = -122.691140820656
Nuclear repulsion energy = 654.566123880433
Numeric. integr. density = 88.000001405966
Total iterative time = 38.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000030 -0.000155 0.000079
2 N -1.556647 -1.687003 2.988895 0.000232 0.000286 -0.000084
3 O -3.478355 -0.801659 2.253939 -0.000086 -0.000079 -0.000020
4 O 0.853171 -1.139485 1.437525 -0.000239 -0.000156 0.000231
5 C 0.659891 0.336073 -0.701741 -0.000732 -0.000070 0.000232
6 Cl -1.327693 -1.052117 -3.085583 -0.000418 -0.000135 -0.000128
7 Cl -0.395509 3.497934 -0.031623 -0.000251 0.000255 0.000120
8 Cl 3.858154 0.446249 -1.838959 0.001523 0.000054 -0.000430
atom: 8 xyz: 1(-) wall time: 3593.3 date: Sat Apr 27 03:12:59 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3594.7
Time prior to 1st pass: 3594.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418331841 -2.35D+03 5.52D-05 4.00D-05 3602.5
d= 0,ls=0.0,diis 2 -1699.1418390938 -5.91D-06 2.52D-05 1.04D-05 3610.2
d= 0,ls=0.0,diis 3 -1699.1418386277 4.66D-07 1.24D-05 1.48D-05 3617.7
d= 0,ls=0.0,diis 4 -1699.1418403084 -1.68D-06 3.02D-06 5.74D-07 3625.3
d= 0,ls=0.0,diis 5 -1699.1418403602 -5.19D-08 8.16D-07 1.16D-07 3632.9
Total DFT energy = -1699.141840360210
One electron energy = -3645.656186056798
Coulomb energy = 1413.994969580657
Exchange-Corr. energy = -122.695243993797
Nuclear repulsion energy = 655.214620109728
Numeric. integr. density = 88.000001795191
Total iterative time = 38.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000006 -0.000112 0.000014
2 N -1.556647 -1.687003 2.988895 0.000058 0.000252 0.000001
3 O -3.478355 -0.801659 2.253939 -0.000059 -0.000091 -0.000007
4 O 0.853171 -1.139485 1.437525 0.000183 0.000135 -0.000360
5 C 0.659891 0.336073 -0.701741 0.001107 -0.000091 -0.000118
6 Cl -1.327693 -1.052117 -3.085583 0.000295 0.000089 0.000032
7 Cl -0.395509 3.497934 -0.031623 0.000180 -0.000103 -0.000110
8 Cl 3.838154 0.446249 -1.838959 -0.001758 -0.000077 0.000549
atom: 8 xyz: 2(+) wall time: 3660.3 date: Sat Apr 27 03:14:06 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3661.7
Time prior to 1st pass: 3661.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418441895 -2.35D+03 5.53D-05 1.51D-05 3669.4
d= 0,ls=0.0,diis 2 -1699.1418476515 -3.46D-06 8.77D-06 5.95D-07 3677.0
d= 0,ls=0.0,diis 3 -1699.1418476590 -7.47D-09 4.11D-06 8.81D-07 3685.2
Total DFT energy = -1699.141847658965
One electron energy = -3644.982314331087
Coulomb energy = 1413.656179068581
Exchange-Corr. energy = -122.693044144449
Nuclear repulsion energy = 654.877331747990
Numeric. integr. density = 88.000001602304
Total iterative time = 23.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000045 -0.000146 0.000062
2 N -1.556647 -1.687003 2.988895 0.000262 0.000279 -0.000046
3 O -3.478355 -0.801659 2.253939 -0.000140 -0.000073 -0.000019
4 O 0.853171 -1.139485 1.437525 -0.000222 -0.000029 0.000094
5 C 0.659891 0.336073 -0.701741 0.000182 -0.000383 0.000059
6 Cl -1.327693 -1.052117 -3.085583 -0.000202 -0.000003 -0.000072
7 Cl -0.395509 3.497934 -0.031623 0.000202 -0.000007 -0.000095
8 Cl 3.848154 0.456249 -1.838959 -0.000037 0.000362 0.000018
atom: 8 xyz: 2(-) wall time: 3712.4 date: Sat Apr 27 03:14:58 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3713.8
Time prior to 1st pass: 3713.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418439087 -2.35D+03 5.52D-05 1.51D-05 3721.5
d= 0,ls=0.0,diis 2 -1699.1418473728 -3.46D-06 8.63D-06 5.79D-07 3729.2
d= 0,ls=0.0,diis 3 -1699.1418473877 -1.49D-08 3.92D-06 7.82D-07 3736.8
Total DFT energy = -1699.141847387739
One electron energy = -3645.032905623521
Coulomb energy = 1413.682421134445
Exchange-Corr. energy = -122.693314826510
Nuclear repulsion energy = 654.901951927847
Numeric. integr. density = 88.000001573935
Total iterative time = 23.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000004 -0.000098 0.000000
2 N -1.556647 -1.687003 2.988895 0.000079 0.000210 0.000019
3 O -3.478355 -0.801659 2.253939 -0.000039 -0.000081 -0.000023
4 O 0.853171 -1.139485 1.437525 0.000160 0.000011 -0.000228
5 C 0.659891 0.336073 -0.701741 0.000160 0.000222 0.000066
6 Cl -1.327693 -1.052117 -3.085583 0.000074 -0.000048 -0.000027
7 Cl -0.395509 3.497934 -0.031623 -0.000275 0.000164 0.000107
8 Cl 3.848154 0.436249 -1.838959 -0.000156 -0.000382 0.000085
atom: 8 xyz: 3(+) wall time: 3765.5 date: Sat Apr 27 03:15:51 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3766.8
Time prior to 1st pass: 3766.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418421353 -2.35D+03 6.30D-05 1.83D-05 3774.6
d= 0,ls=0.0,diis 2 -1699.1418459042 -3.77D-06 1.13D-05 1.88D-06 3782.3
d= 0,ls=0.0,diis 3 -1699.1418457595 1.45D-07 5.84D-06 3.59D-06 3790.0
Total DFT energy = -1699.141845759455
One electron energy = -3645.238107611357
Coulomb energy = 1413.783241105666
Exchange-Corr. energy = -122.694007497974
Nuclear repulsion energy = 655.007028244210
Numeric. integr. density = 88.000001655404
Total iterative time = 23.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 0.000005 -0.000110 -0.000003
2 N -1.556647 -1.687003 2.988895 0.000044 0.000276 0.000010
3 O -3.478355 -0.801659 2.253939 -0.000017 -0.000099 -0.000015
4 O 0.853171 -1.139485 1.437525 0.000317 0.000143 -0.000350
5 C 0.659891 0.336073 -0.701741 0.000341 -0.000102 -0.000263
6 Cl -1.327693 -1.052117 -3.085583 -0.000189 -0.000045 0.000003
7 Cl -0.395509 3.497934 -0.031623 0.000090 -0.000018 0.000002
8 Cl 3.848154 0.446249 -1.828959 -0.000591 -0.000046 0.000616
atom: 8 xyz: 3(-) wall time: 3818.1 date: Sat Apr 27 03:16:43 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3819.5
Time prior to 1st pass: 3819.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252246
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1699.1418432054 -2.35D+03 6.28D-05 1.83D-05 3827.4
d= 0,ls=0.0,diis 2 -1699.1418469622 -3.76D-06 1.16D-05 1.90D-06 3834.9
d= 0,ls=0.0,diis 3 -1699.1418467948 1.67D-07 6.16D-06 3.78D-06 3842.8
Total DFT energy = -1699.141846794798
One electron energy = -3644.777388391889
Coulomb energy = 1413.555457023529
Exchange-Corr. energy = -122.692354992616
Nuclear repulsion energy = 654.772439566177
Numeric. integr. density = 88.000001529554
Total iterative time = 23.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -1.002441 -2.972689 4.732884 -0.000048 -0.000143 0.000077
2 N -1.556647 -1.687003 2.988895 0.000276 0.000233 -0.000060
3 O -3.478355 -0.801659 2.253939 -0.000147 -0.000062 -0.000021
4 O 0.853171 -1.139485 1.437525 -0.000375 -0.000160 0.000216
5 C 0.659891 0.336073 -0.701741 0.000004 -0.000059 0.000388
6 Cl -1.327693 -1.052117 -3.085583 0.000062 -0.000004 -0.000099
7 Cl -0.395509 3.497934 -0.031623 -0.000163 0.000172 0.000010
8 Cl 3.848154 0.446249 -1.848959 0.000390 0.000023 -0.000511
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.1658 -0.1104 0.1242 -0.1467 0.0784 -0.0976 -0.0216 0.0563
2 -0.1104 0.2791 -0.3311 0.0833 -0.2620 0.2400 0.0437 -0.0077
3 0.1242 -0.3311 0.4892 -0.1048 0.2407 -0.4115 -0.0490 0.0411
4 -0.1467 0.0833 -0.1048 0.6533 -0.2741 0.2754 -0.4868 0.1782
5 0.0784 -0.2620 0.2407 -0.2741 0.4977 -0.3336 0.1795 -0.1818
6 -0.0976 0.2400 -0.4115 0.2754 -0.3336 0.6316 -0.1442 0.0940
7 -0.0216 0.0437 -0.0490 -0.4868 0.1795 -0.1442 0.5778 -0.2357
8 0.0563 -0.0077 0.0411 0.1782 -0.1818 0.0940 -0.2357 0.1734
9 -0.0681 0.0446 -0.0142 -0.1415 0.0958 -0.1826 0.1867 -0.1334
10 0.0109 -0.0088 0.0143 -0.0522 0.0325 -0.0464 -0.0606 0.0044
11 -0.0292 -0.0107 0.0465 0.0539 -0.0517 -0.0070 -0.0008 0.0210
12 0.0448 0.0399 -0.0585 -0.0782 -0.0003 -0.0211 0.0248 -0.0055
13 -0.0108 -0.0044 0.0113 0.0398 -0.0207 0.0161 -0.0159 0.0053
14 0.0060 0.0082 -0.0065 -0.0502 -0.0141 0.0234 0.0191 -0.0043
15 -0.0038 -0.0039 0.0120 0.0588 0.0152 -0.0491 -0.0236 0.0032
16 0.0025 -0.0026 0.0029 -0.0118 0.0061 -0.0048 0.0064 -0.0024
17 -0.0003 -0.0012 0.0015 0.0015 0.0032 -0.0048 0.0004 -0.0002
18 0.0011 0.0013 -0.0015 -0.0102 -0.0019 0.0034 0.0053 -0.0011
19 0.0026 -0.0021 0.0027 -0.0113 0.0044 -0.0041 0.0049 -0.0060
20 -0.0016 -0.0006 0.0018 0.0124 -0.0005 -0.0050 -0.0072 -0.0019
21 0.0002 0.0011 -0.0025 -0.0033 -0.0029 0.0068 0.0014 0.0034
22 -0.0012 -0.0021 0.0033 0.0087 0.0017 -0.0043 -0.0014 0.0006
23 -0.0020 -0.0024 0.0031 0.0092 0.0034 -0.0033 -0.0051 0.0004
24 0.0027 0.0017 -0.0040 -0.0116 0.0021 0.0035 0.0065 -0.0019
9 10 11 12 13 14 15 16
1 -0.0681 0.0109 -0.0292 0.0448 -0.0108 0.0060 -0.0038 0.0025
2 0.0446 -0.0088 -0.0107 0.0399 -0.0044 0.0082 -0.0039 -0.0026
3 -0.0142 0.0143 0.0465 -0.0585 0.0113 -0.0065 0.0120 0.0029
4 -0.1415 -0.0522 0.0539 -0.0782 0.0398 -0.0502 0.0588 -0.0118
5 0.0958 0.0325 -0.0517 -0.0003 -0.0207 -0.0141 0.0152 0.0061
6 -0.1826 -0.0464 -0.0070 -0.0211 0.0161 0.0234 -0.0491 -0.0048
7 0.1867 -0.0606 -0.0008 0.0248 -0.0159 0.0191 -0.0236 0.0064
8 -0.1334 0.0044 0.0210 -0.0055 0.0053 -0.0043 0.0032 -0.0024
9 0.1791 0.0174 -0.0041 0.0187 -0.0034 -0.0009 0.0015 0.0055
10 0.0174 0.2107 -0.0494 0.0318 -0.0916 0.0270 -0.0278 -0.0012
11 -0.0041 -0.0494 0.1713 -0.1308 0.0234 -0.0953 0.0572 0.0041
12 0.0187 0.0318 -0.1308 0.2586 -0.0229 0.0562 -0.1287 -0.0241
13 -0.0034 -0.0916 0.0234 -0.0229 0.2569 -0.0002 -0.0074 -0.0516
14 -0.0009 0.0270 -0.0953 0.0562 -0.0002 0.2553 -0.0359 -0.0200
15 0.0015 -0.0278 0.0572 -0.1287 -0.0074 -0.0359 0.2868 -0.0186
16 0.0055 -0.0012 0.0041 -0.0241 -0.0516 -0.0200 -0.0186 0.0876
17 0.0012 0.0025 0.0114 0.0045 -0.0138 -0.0487 -0.0151 0.0330
18 -0.0053 -0.0198 0.0015 -0.0451 -0.0176 -0.0176 -0.0538 0.0555
19 0.0033 0.0048 0.0138 -0.0074 -0.0380 0.0155 0.0081 0.0056
20 0.0015 0.0089 -0.0433 0.0202 0.0118 -0.0764 -0.0151 -0.0032
21 -0.0017 -0.0031 0.0216 0.0044 0.0041 -0.0138 -0.0409 -0.0026
22 -0.0006 -0.0211 -0.0145 0.0295 -0.0919 0.0010 0.0175 -0.0357
23 0.0002 -0.0191 -0.0020 0.0161 0.0011 -0.0303 -0.0003 -0.0138
24 0.0003 0.0346 0.0152 -0.0283 0.0169 -0.0021 -0.0326 -0.0126
17 18 19 20 21 22 23 24
1 -0.0003 0.0011 0.0026 -0.0016 0.0002 -0.0012 -0.0020 0.0027
2 -0.0012 0.0013 -0.0021 -0.0006 0.0011 -0.0021 -0.0024 0.0017
3 0.0015 -0.0015 0.0027 0.0018 -0.0025 0.0033 0.0031 -0.0040
4 0.0015 -0.0102 -0.0113 0.0124 -0.0033 0.0087 0.0092 -0.0116
5 0.0032 -0.0019 0.0044 -0.0005 -0.0029 0.0017 0.0034 0.0021
6 -0.0048 0.0034 -0.0041 -0.0050 0.0068 -0.0043 -0.0033 0.0035
7 0.0004 0.0053 0.0049 -0.0072 0.0014 -0.0014 -0.0051 0.0065
8 -0.0002 -0.0011 -0.0060 -0.0019 0.0034 0.0006 0.0004 -0.0019
9 0.0012 -0.0053 0.0033 0.0015 -0.0017 -0.0006 0.0002 0.0003
10 0.0025 -0.0198 0.0048 0.0089 -0.0031 -0.0211 -0.0191 0.0346
11 0.0114 0.0015 0.0138 -0.0433 0.0216 -0.0145 -0.0020 0.0152
12 0.0045 -0.0451 -0.0074 0.0202 0.0044 0.0295 0.0161 -0.0283
13 -0.0138 -0.0176 -0.0380 0.0118 0.0041 -0.0919 0.0011 0.0169
14 -0.0487 -0.0176 0.0155 -0.0764 -0.0138 0.0010 -0.0303 -0.0021
15 -0.0151 -0.0538 0.0081 -0.0151 -0.0409 0.0175 -0.0003 -0.0326
16 0.0330 0.0555 0.0056 -0.0032 -0.0026 -0.0357 -0.0138 -0.0126
17 0.0587 0.0388 -0.0082 -0.0253 -0.0234 -0.0112 0.0022 -0.0021
18 0.0388 0.1069 -0.0041 -0.0193 -0.0088 -0.0080 -0.0022 0.0051
19 -0.0082 -0.0041 0.0538 -0.0402 -0.0102 -0.0215 0.0238 0.0126
20 -0.0253 -0.0193 -0.0402 0.1566 0.0237 0.0179 -0.0086 -0.0095
21 -0.0234 -0.0088 -0.0102 0.0237 0.0425 0.0115 -0.0101 -0.0004
22 -0.0112 -0.0080 -0.0215 0.0179 0.0115 0.1640 0.0062 -0.0490
23 0.0022 -0.0022 0.0238 -0.0086 -0.0101 0.0062 0.0372 -0.0034
24 -0.0021 0.0051 0.0126 -0.0095 -0.0004 -0.0490 -0.0034 0.0564
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.3999 [ -1.9209]
d_dipole_x/ = -0.0044 [ -0.0210]
d_dipole_x/ = 0.0843 [ 0.4047]
d_dipole_x/ = 1.9728 [ 9.4760]
d_dipole_x/ = -0.1117 [ -0.5367]
d_dipole_x/ = -0.3163 [ -1.5193]
d_dipole_x/ = -0.9875 [ -4.7430]
d_dipole_x/ = 0.1550 [ 0.7443]
d_dipole_x/ = 0.0241 [ 0.1157]
d_dipole_x/ = -0.6882 [ -3.3053]
d_dipole_x/ = -0.2322 [ -1.1155]
d_dipole_x/ = 0.4391 [ 2.1092]
d_dipole_x/ = 1.2929 [ 6.2102]
d_dipole_x/ = 0.2353 [ 1.1301]
d_dipole_x/ = -0.2384 [ -1.1449]
d_dipole_x/ = -0.2493 [ -1.1976]
d_dipole_x/ = -0.2117 [ -1.0167]
d_dipole_x/ = -0.2280 [ -1.0949]
d_dipole_x/ = -0.0874 [ -0.4197]
d_dipole_x/ = 0.1350 [ 0.6483]
d_dipole_x/ = 0.0935 [ 0.4492]
d_dipole_x/ = -0.7377 [ -3.5431]
d_dipole_x/ = -0.0929 [ -0.4462]
d_dipole_x/ = 0.2730 [ 1.3114]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0472 [ 0.2267]
d_dipole_y/ = -0.5471 [ -2.6280]
d_dipole_y/ = 0.5902 [ 2.8350]
d_dipole_y/ = 0.1139 [ 0.5469]
d_dipole_y/ = 1.0678 [ 5.1291]
d_dipole_y/ = -1.0915 [ -5.2428]
d_dipole_y/ = 0.1182 [ 0.5677]
d_dipole_y/ = -0.2357 [ -1.1321]
d_dipole_y/ = 0.1384 [ 0.6650]
d_dipole_y/ = -0.1909 [ -0.9172]
d_dipole_y/ = -0.7033 [ -3.3783]
d_dipole_y/ = 0.5295 [ 2.5431]
d_dipole_y/ = -0.1175 [ -0.5644]
d_dipole_y/ = 1.5919 [ 7.6462]
d_dipole_y/ = 0.1020 [ 0.4898]
d_dipole_y/ = -0.1635 [ -0.7854]
d_dipole_y/ = -0.2126 [ -1.0211]
d_dipole_y/ = -0.2147 [ -1.0311]
d_dipole_y/ = 0.1800 [ 0.8647]
d_dipole_y/ = -0.7186 [ -3.4517]
d_dipole_y/ = -0.1852 [ -0.8895]
d_dipole_y/ = -0.0074 [ -0.0353]
d_dipole_y/ = -0.0959 [ -0.4608]
d_dipole_y/ = 0.0075 [ 0.0359]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0085 [ 0.0407]
d_dipole_z/ = 0.6069 [ 2.9150]
d_dipole_z/ = -1.0458 [ -5.0232]
d_dipole_z/ = -0.6624 [ -3.1816]
d_dipole_z/ = -1.0259 [ -4.9278]
d_dipole_z/ = 2.0782 [ 9.9822]
d_dipole_z/ = 0.0909 [ 0.4368]
d_dipole_z/ = 0.1356 [ 0.6515]
d_dipole_z/ = -0.3261 [ -1.5663]
d_dipole_z/ = 0.3762 [ 1.8070]
d_dipole_z/ = 0.5458 [ 2.6217]
d_dipole_z/ = -1.3068 [ -6.2768]
d_dipole_z/ = 0.2768 [ 1.3297]
d_dipole_z/ = -0.0001 [ -0.0003]
d_dipole_z/ = 1.5651 [ 7.5173]
d_dipole_z/ = -0.2825 [ -1.3568]
d_dipole_z/ = -0.2238 [ -1.0748]
d_dipole_z/ = -0.4490 [ -2.1565]
d_dipole_z/ = 0.0286 [ 0.1373]
d_dipole_z/ = -0.1383 [ -0.6641]
d_dipole_z/ = -0.1243 [ -0.5970]
d_dipole_z/ = 0.2042 [ 0.9807]
d_dipole_z/ = 0.0301 [ 0.1444]
d_dipole_z/ = -0.1846 [ -0.8866]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-184040.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-184040.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-184040.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -1.0024414D+00 -2.9726891D+00 4.7328840D+00 1.5994910D+01
N 2 -1.5566467D+00 -1.6870027D+00 2.9888946D+00 1.4003070D+01
O 3 -3.4783547D+00 -8.0165919D-01 2.2539391D+00 1.5994910D+01
O 4 8.5317132D-01 -1.1394846D+00 1.4375251D+00 1.5994910D+01
C 5 6.5989114D-01 3.3607349D-01 -7.0174135D-01 1.2000000D+01
Cl 6 -1.3276927D+00 -1.0521170D+00 -3.0855832D+00 3.4968850D+01
Cl 7 -3.9550934D-01 3.4979343D+00 -3.1623173D-02 3.4968850D+01
Cl 8 3.8481543D+00 4.4624943D-01 -1.8389593D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.03627D+01
2 -6.90125D+00 1.74501D+01
3 7.76279D+00 -2.07026D+01 3.05829D+01
4 -9.80488D+00 5.56357D+00 -7.00482D+00 4.66553D+01
5 5.23573D+00 -1.75042D+01 1.60800D+01 -1.95748D+01 3.55443D+01
6 -6.52239D+00 1.60354D+01 -2.74951D+01 1.96642D+01 -2.38207D+01 4.51063D+01
7 -1.34803D+00 2.73393D+00 -3.06592D+00 -3.25289D+01 1.19919D+01 -9.63623D+00 3.61236D+01
8 3.51897D+00 -4.82347D-01 2.57193D+00 1.19091D+01 -1.21497D+01 6.27852D+00 -1.47342D+01 1.08403D+01
9 -4.25942D+00 2.78558D+00 -8.89348D-01 -9.45809D+00 6.40408D+00 -1.21998D+01 1.16699D+01 -8.33847D+00 1.11951D+01
10 6.79932D-01 -5.50192D-01 8.91968D-01 -3.48561D+00 2.17064D+00 -3.09778D+00 -3.78630D+00 2.75453D-01 1.08957D+00 1.31760D+01
11 -1.82334D+00 -6.67920D-01 2.90612D+00 3.59968D+00 -3.45249D+00 -4.68471D-01 -5.18107D-02 1.31034D+00 -2.54024D-01 -3.08896D+00
12 2.79809D+00 2.49341D+00 -3.65670D+00 -5.22267D+00 -1.99347D-02 -1.40732D+00 1.55270D+00 -3.44480D-01 1.16827D+00 1.98585D+00
13 -7.76156D-01 -3.14709D-01 8.14723D-01 3.07013D+00 -1.59797D+00 1.24194D+00 -1.14605D+00 3.85333D-01 -2.48712D-01 -6.61103D+00
14 4.35026D-01 5.88422D-01 -4.70624D-01 -3.86975D+00 -1.08651D+00 1.80264D+00 1.38199D+00 -3.12948D-01 -6.14353D-02 1.95066D+00
15 -2.75262D-01 -2.84667D-01 8.67822D-01 4.53627D+00 1.16919D+00 -3.79069D+00 -1.70058D+00 2.27939D-01 1.04721D-01 -2.00502D+00
16 1.06746D-01 -1.10826D-01 1.20547D-01 -5.33038D-01 2.76921D-01 -2.18652D-01 2.69568D-01 -1.03322D-01 2.31503D-01 -4.87622D-02
17 -1.16242D-02 -5.22414D-02 6.33810D-02 6.85481D-02 1.46381D-01 -2.16417D-01 1.63690D-02 -8.57450D-03 5.01194D-02 1.04161D-01
18 4.86029D-02 5.49581D-02 -6.28795D-02 -4.62583D-01 -8.64213D-02 1.55325D-01 2.23702D-01 -4.79258D-02 -2.24069D-01 -8.38286D-01
19 1.07959D-01 -9.08089D-02 1.13987D-01 -5.11676D-01 2.00185D-01 -1.86227D-01 2.07291D-01 -2.55569D-01 1.38570D-01 2.02777D-01
20 -6.85493D-02 -2.35733D-02 7.67992D-02 5.59679D-01 -2.34348D-02 -2.24613D-01 -3.03493D-01 -7.90820D-02 6.55277D-02 3.77486D-01
21 9.79030D-03 4.76594D-02 -1.04981D-01 -1.47149D-01 -1.29787D-01 3.06986D-01 6.06244D-02 1.41726D-01 -7.38692D-02 -1.32656D-01
22 -5.06165D-02 -8.91291D-02 1.38716D-01 3.92458D-01 7.75558D-02 -1.93205D-01 -5.71213D-02 2.52908D-02 -2.69385D-02 -8.90821D-01
23 -8.66409D-02 -1.00593D-01 1.29934D-01 4.14864D-01 1.54208D-01 -1.48316D-01 -2.14654D-01 1.67981D-02 7.97577D-03 -8.08872D-01
24 1.13314D-01 7.02870D-02 -1.69774D-01 -5.25513D-01 9.58419D-02 1.57220D-01 2.73727D-01 -7.91516D-02 1.35631D-02 1.46312D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.07113D+01
12 -8.17857D+00 1.61654D+01
13 1.69153D+00 -1.65009D+00 2.14087D+01
14 -6.88150D+00 4.05887D+00 -2.05610D-02 2.12760D+01
15 4.12734D+00 -9.29170D+00 -6.20528D-01 -2.99062D+00 2.38980D+01
16 1.71833D-01 -1.01730D+00 -2.51818D+00 -9.77775D-01 -9.06322D-01 2.50525D+00
17 4.82552D-01 1.88270D-01 -6.75896D-01 -2.37893D+00 -7.35120D-01 9.43811D-01 1.67839D+00
18 6.52896D-02 -1.90637D+00 -8.56824D-01 -8.57329D-01 -2.62583D+00 1.58782D+00 1.10899D+00 3.05569D+00
19 5.83274D-01 -3.14991D-01 -1.85427D+00 7.55532D-01 3.96940D-01 1.61403D-01 -2.34106D-01 -1.17470D-01 1.53811D+00
20 -1.83258D+00 8.52015D-01 5.74983D-01 -3.73071D+00 -7.37019D-01 -9.16923D-02 -7.22934D-01 -5.52593D-01 -1.14993D+00 4.47867D+00
21 9.13600D-01 1.87820D-01 2.00102D-01 -6.74945D-01 -1.99850D+00 -7.37645D-02 -6.69551D-01 -2.50745D-01 -2.91079D-01 6.77793D-01
22 -6.13699D-01 1.24929D+00 -4.48698D+00 5.04028D-02 8.54788D-01 -1.01948D+00 -3.20111D-01 -2.28106D-01 -6.15528D-01 5.12631D-01
23 -8.45805D-02 6.80096D-01 5.33668D-02 -1.47761D+00 -1.70384D-02 -3.95108D-01 6.40378D-02 -6.35637D-02 6.81986D-01 -2.45641D-01
24 6.41534D-01 -1.19697D+00 8.23139D-01 -1.04396D-01 -1.58943D+00 -3.59975D-01 -5.86396D-02 1.45213D-01 3.61437D-01 -2.70786D-01
21 22 23 24
----- ----- ----- ----- -----
21 1.21499D+00
22 3.28112D-01 4.69047D+00
23 -2.89744D-01 1.78631D-01 1.06348D+00
24 -1.08480D-02 -1.40070D+00 -9.70199D-02 1.61241D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -85.83 -30.88 -27.87 -4.16 16.99 25.74
1 0.10267 -0.08118 -0.06266 -0.03925 -0.01145 -0.01170
2 -0.05476 0.01739 -0.01015 -0.11583 0.03227 -0.02048
3 0.05568 0.04352 0.01732 -0.06691 0.02565 -0.00265
4 0.06445 -0.06564 -0.03254 -0.02753 -0.00265 -0.02873
5 -0.05297 0.02955 -0.01599 -0.08329 0.01450 -0.03122
6 0.07368 0.04787 0.00284 -0.04647 0.01044 -0.00543
7 0.04399 -0.05528 -0.01785 -0.02307 -0.00263 -0.04035
8 -0.06460 0.05168 -0.00023 -0.07070 -0.01602 -0.05788
9 0.10921 0.04716 -0.01834 -0.04318 -0.02571 -0.00641
10 0.03824 -0.05578 -0.01524 -0.01659 0.01729 -0.03592
11 -0.02416 0.01273 -0.05445 -0.05174 0.04154 -0.00164
12 0.03349 0.05473 0.02153 -0.01821 0.04513 -0.00548
13 0.00742 -0.03851 0.01802 -0.00124 0.02900 -0.05698
14 -0.02232 0.01374 -0.06821 -0.00589 0.01947 -0.02148
15 0.03836 0.05506 0.00952 0.01237 0.02893 -0.01646
16 -0.00376 -0.04362 0.02363 0.01660 0.09164 -0.03313
17 -0.02458 0.02900 -0.06699 0.04387 -0.03767 -0.06765
18 0.04855 0.04914 0.00174 -0.03198 0.00825 -0.00683
19 -0.00360 -0.01687 0.04041 -0.00834 -0.03769 -0.10387
20 -0.02662 0.02273 -0.05264 -0.02068 0.00791 -0.03198
21 0.04278 0.04939 -0.02010 0.07213 -0.01624 -0.04513
22 -0.00161 -0.03508 0.02659 0.00688 0.04589 -0.05700
23 -0.00240 -0.01011 -0.10334 0.02015 0.06517 0.01767
24 0.00983 0.06112 0.03362 0.03788 0.08160 -0.01455
7 8 9 10 11 12
Frequency 63.79 115.46 137.54 215.87 244.96 275.19
1 -0.02830 0.00274 0.05772 -0.04598 -0.00559 -0.06207
2 -0.14980 0.00380 -0.01974 -0.01651 -0.01322 -0.01302
3 -0.10418 0.00258 0.01307 0.04153 -0.00591 0.03979
4 -0.00095 0.00505 -0.00763 -0.08793 -0.00010 -0.03062
5 -0.01228 0.03681 -0.02509 -0.02560 0.01581 -0.01736
6 -0.01100 0.02671 0.03349 0.05968 0.01406 0.03264
7 0.02113 0.02494 -0.03944 -0.09343 -0.00317 -0.00086
8 0.09278 0.13667 -0.05611 -0.03848 0.00116 -0.00010
9 0.05827 0.09581 0.07615 0.07470 0.00505 -0.00297
10 0.01296 -0.01692 -0.04255 -0.02199 0.01567 0.05443
11 0.04731 -0.07212 0.01908 -0.00026 0.07731 -0.02510
12 0.02722 -0.05285 -0.01213 0.00007 0.05318 0.01461
13 0.00799 -0.00690 -0.02124 0.01058 0.00797 0.05310
14 0.01862 -0.02772 0.01709 -0.00867 0.03072 -0.02617
15 0.00788 -0.02238 -0.01835 0.00577 0.02252 0.02053
16 0.00220 0.02587 -0.00007 0.04432 0.07746 -0.02186
17 -0.02793 0.00080 0.05959 -0.02126 0.02545 0.07713
18 0.03825 -0.06992 -0.05880 -0.02109 -0.01880 0.04117
19 0.00723 -0.03729 -0.00264 0.05956 -0.06652 -0.04497
20 0.02976 -0.05005 0.03489 0.01366 0.00906 -0.05641
21 -0.04844 0.02146 -0.07884 -0.00130 0.04061 -0.05181
22 0.00586 0.00397 0.01343 -0.00410 -0.01654 0.06743
23 0.00552 0.02085 -0.04378 0.05143 -0.08113 0.01250
24 -0.00003 0.01067 0.05754 -0.07179 -0.06016 -0.03611
13 14 15 16 17 18
Frequency 319.12 386.31 413.98 568.46 632.25 732.54
1 0.05861 -0.00306 -0.06712 -0.00513 0.08350 -0.01522
2 0.03193 -0.01460 -0.03164 -0.02000 0.02218 -0.06344
3 -0.06530 -0.01014 0.06752 0.03110 -0.05801 -0.04389
4 -0.04746 0.00600 0.00242 0.05925 -0.03097 0.04139
5 0.02797 0.03054 -0.03180 -0.00727 0.01841 0.19171
6 -0.02700 0.02007 0.04648 -0.00686 -0.01912 0.12563
7 -0.09109 -0.00209 0.05213 0.05538 -0.03463 -0.01397
8 -0.01098 -0.00679 -0.00171 0.00156 0.02069 -0.06545
9 0.04538 -0.00362 -0.01484 -0.01894 -0.02000 -0.04066
10 -0.02174 0.02759 0.06072 -0.17834 -0.01678 -0.00806
11 0.04613 0.13666 -0.00553 -0.00769 -0.07209 -0.04254
12 -0.06315 0.09197 -0.00856 0.06513 0.11244 -0.02623
13 0.02049 -0.00050 0.00853 -0.09228 0.06716 -0.00045
14 0.02296 -0.00401 -0.00267 0.02354 -0.09960 -0.00913
15 -0.04117 -0.00196 0.00017 -0.00588 0.12873 -0.00670
16 -0.03128 -0.05132 -0.05282 0.00285 -0.01990 0.00135
17 -0.03177 -0.00486 -0.04330 -0.00036 -0.00194 0.00012
18 0.02581 -0.06774 -0.06130 0.00408 -0.03025 0.00274
19 -0.02627 0.03352 -0.02811 0.00177 -0.01309 -0.00103
20 -0.00364 -0.07769 0.08307 -0.00405 0.03388 0.00346
21 0.04463 0.01249 0.02515 0.00124 -0.00650 -0.00079
22 0.09336 0.00447 0.05241 0.06220 0.00809 0.00013
23 -0.01716 0.01924 -0.00954 0.01178 0.00985 0.00108
24 -0.00551 0.01235 -0.00553 -0.03539 -0.01684 0.00061
19 20 21 22 23 24
Frequency 756.69 769.81 834.26 1006.29 1348.28 1804.07
1 -0.00399 -0.09813 0.01897 0.05316 0.02661 -0.02821
2 0.00305 0.04117 -0.02801 -0.02385 -0.08592 0.05645
3 -0.00022 -0.02871 0.03577 0.01928 0.11983 -0.07543
4 0.00484 0.11695 -0.02097 -0.03115 0.10365 0.13121
5 0.00171 0.03753 -0.01605 -0.00446 0.03066 -0.11625
6 -0.00386 -0.10046 0.03080 0.01631 -0.07756 0.13336
7 -0.00176 -0.02573 0.02655 -0.06110 -0.12781 -0.08222
8 -0.00553 -0.06266 0.01291 0.03891 0.05300 0.04271
9 0.00255 0.10637 -0.02793 -0.03973 -0.03959 -0.03906
10 -0.00734 0.00946 -0.09498 0.05964 0.00437 -0.00898
11 -0.04164 -0.04264 0.01899 -0.08720 0.02308 0.00666
12 -0.02488 0.06562 0.00048 0.11175 -0.03551 -0.00723
13 0.04787 0.06460 0.22714 -0.04486 0.01200 0.00974
14 0.22267 0.01167 0.01624 0.10958 -0.02996 -0.00338
15 0.14759 -0.05610 -0.09248 -0.14869 0.04090 0.00169
16 -0.01584 -0.00741 -0.01088 -0.00049 -0.00046 -0.00105
17 -0.02086 -0.00087 -0.00320 -0.00243 0.00065 -0.00026
18 -0.01938 -0.00651 0.00324 0.00046 -0.00110 -0.00013
19 0.00508 -0.00634 -0.00989 0.00012 -0.00053 -0.00095
20 -0.02798 0.01085 0.00078 -0.00009 0.00123 0.00030
21 -0.01388 0.00078 0.00616 0.00247 -0.00091 0.00031
22 -0.00183 -0.00391 -0.02714 0.00407 0.00012 -0.00017
23 -0.00849 0.00296 0.00098 -0.00193 0.00114 0.00015
24 -0.00589 -0.00131 0.00632 0.00094 -0.00106 -0.00035
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -85.835 || 0.057 -0.121 0.164
2 -30.880 || -0.010 -0.008 0.042
3 -27.868 || 0.060 -0.019 -0.028
4 -4.164 || 0.012 0.018 0.028
5 16.986 || -0.010 -0.008 0.027
6 25.738 || -0.035 -0.025 -0.010
7 63.792 || -0.016 0.002 0.025
8 115.459 || -0.018 0.041 0.079
9 137.543 || -0.019 -0.068 0.114
10 215.872 || -0.387 -0.362 0.652
11 244.956 || 0.003 0.031 -0.016
12 275.194 || -0.466 -0.206 0.459
13 319.122 || -0.307 -0.174 0.332
14 386.308 || 0.035 0.176 0.121
15 413.977 || -0.224 -0.391 0.617
16 568.459 || 0.248 0.772 -1.215
17 632.251 || 0.277 -0.353 0.436
18 732.542 || 0.135 0.420 0.205
19 756.690 || 0.498 2.032 1.261
20 769.812 || 2.175 0.994 -2.346
21 834.263 || 1.575 -0.127 -0.288
22 1006.291 || 0.045 1.215 -1.815
23 1348.277 || 1.602 0.641 -1.448
24 1804.069 || 1.607 -1.777 2.156
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -85.835 || 0.001941 0.045 1.892 0.239
2 -30.880 || 0.000085 0.002 0.083 0.011
3 -27.868 || 0.000205 0.005 0.200 0.025
4 -4.164 || 0.000053 0.001 0.051 0.006
5 16.986 || 0.000039 0.001 0.038 0.005
6 25.738 || 0.000083 0.002 0.081 0.010
7 63.792 || 0.000040 0.001 0.039 0.005
8 115.459 || 0.000361 0.008 0.352 0.045
9 137.543 || 0.000777 0.018 0.757 0.096
10 215.872 || 0.030570 0.705 29.801 3.770
11 244.956 || 0.000054 0.001 0.052 0.007
12 275.194 || 0.020348 0.469 19.836 2.509
13 319.122 || 0.010166 0.235 9.911 1.254
14 386.308 || 0.002025 0.047 1.974 0.250
15 413.977 || 0.025267 0.583 24.631 3.116
16 568.459 || 0.092490 2.134 90.164 11.407
17 632.251 || 0.016985 0.392 16.558 2.095
18 732.542 || 0.010262 0.237 10.004 1.266
19 756.690 || 0.258685 5.968 252.179 31.903
20 769.812 || 0.486641 11.227 474.401 60.016
21 834.263 || 0.111806 2.579 108.994 13.789
22 1006.291 || 0.206881 4.773 201.678 25.514
23 1348.277 || 0.219929 5.074 214.398 27.123
24 1804.069 || 0.450348 10.390 439.022 55.540
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.1957D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.02698D+01
2 -6.79092D+00 1.73392D+01
3 7.62723D+00 -2.05941D+01 3.04442D+01
4 -9.72946D+00 5.49932D+00 -6.95374D+00 4.68428D+01
5 5.12859D+00 -1.74635D+01 1.60389D+01 -1.98074D+01 3.57232D+01
6 -6.37103D+00 1.60091D+01 -2.74556D+01 1.99673D+01 -2.40329D+01 4.54312D+01
7 -1.39567D+00 2.82713D+00 -3.18747D+00 -3.24745D+01 1.19556D+01 -9.59747D+00 3.60674D+01
8 3.53037D+00 -5.36359D-01 2.65083D+00 1.17961D+01 -1.20375D+01 6.17694D+00 -1.47135D+01 1.08673D+01
9 -4.27050D+00 2.82929D+00 -9.63734D-01 -9.25270D+00 6.21082D+00 -1.19737D+01 1.16067D+01 -8.39659D+00 1.12719D+01
10 6.50679D-01 -4.94333D-01 8.24361D-01 -3.42765D+00 2.10664D+00 -3.00930D+00 -3.81447D+00 2.76954D-01 1.07873D+00 1.31734D+01
11 -1.77944D+00 -6.95044D-01 2.93687D+00 3.48355D+00 -3.42945D+00 -4.68375D-01 1.02059D-02 1.29612D+00 -2.59159D-01 -3.06671D+00
12 2.74627D+00 2.55540D+00 -3.72855D+00 -5.13080D+00 -1.02856D-01 -1.30058D+00 1.49308D+00 -3.05580D-01 1.16031D+00 1.98246D+00
13 -8.28129D-01 -3.02769D-01 8.14764D-01 3.09696D+00 -1.64131D+00 1.30481D+00 -1.17122D+00 4.04792D-01 -2.72433D-01 -6.59784D+00
14 4.80562D-01 5.93979D-01 -4.99937D-01 -3.98242D+00 -1.03980D+00 1.78158D+00 1.46595D+00 -2.80852D-01 -1.22653D-01 1.99843D+00
15 -3.37273D-01 -2.60603D-01 8.14952D-01 4.63281D+00 9.98395D-01 -3.58457D+00 -1.79786D+00 2.26188D-01 1.75527D-01 -2.04543D+00
16 1.30016D-01 -1.07887D-01 1.10075D-01 -5.38007D-01 2.51667D-01 -1.95835D-01 2.64975D-01 -1.06741D-01 2.35732D-01 -4.22213D-02
17 2.33569D-02 -6.55909D-02 7.88720D-02 7.35917D-03 1.49732D-01 -2.06556D-01 3.69326D-02 -2.02168D-02 3.80326D-02 1.06371D-01
18 2.81022D-02 9.84316D-02 -1.30461D-01 -3.70963D-01 -1.69997D-01 2.51402D-01 1.68871D-01 -5.11928D-02 -2.09099D-01 -8.57512D-01
19 1.21702D-01 -9.62818D-02 1.20794D-01 -4.58909D-01 1.98319D-01 -1.90116D-01 1.74467D-01 -2.55249D-01 1.26599D-01 1.93997D-01
20 -6.30664D-02 -3.96030D-02 1.03136D-01 4.82090D-01 1.13620D-03 -2.28883D-01 -2.67697D-01 -7.13354D-02 4.13989D-02 3.95399D-01
21 -3.65038D-02 1.13292D-01 -1.81987D-01 -5.98978D-02 -2.27441D-01 4.29881D-01 1.30696D-02 1.62208D-01 -8.44538D-02 -1.35460D-01
22 -5.15197D-02 -8.33693D-02 1.32000D-01 4.01695D-01 6.66512D-02 -1.78840D-01 -7.25480D-02 3.62674D-02 -3.87361D-02 -8.87365D-01
23 -7.85735D-02 -8.57192D-02 1.10469D-01 3.24547D-01 1.23767D-01 -8.80292D-02 -1.61519D-01 9.88612D-03 2.70410D-03 -7.84461D-01
24 1.10048D-01 9.66881D-02 -2.07298D-01 -4.87752D-01 4.25080D-02 2.15719D-01 2.40721D-01 -5.96986D-02 1.14129D-02 1.46763D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.07000D+01
12 -8.18110D+00 1.61653D+01
13 1.64695D+00 -1.58064D+00 2.15264D+01
14 -6.84810D+00 4.02846D+00 -3.11179D-02 2.14111D+01
15 4.07390D+00 -9.26995D+00 -6.16240D-01 -3.06116D+00 2.39669D+01
16 1.56264D-01 -1.00934D+00 -2.49448D+00 -9.61974D-01 -9.58947D-01 2.46597D+00
17 4.72442D-01 1.81736D-01 -7.21322D-01 -2.33043D+00 -7.61132D-01 9.12231D-01 1.66608D+00
18 8.22609D-02 -1.92955D+00 -8.70418D-01 -8.63245D-01 -2.61504D+00 1.57394D+00 1.11554D+00 3.04307D+00
19 5.69753D-01 -2.96940D-01 -1.81998D+00 7.62229D-01 3.85184D-01 1.33056D-01 -2.65819D-01 -1.38493D-01 1.51735D+00
20 -1.84559D+00 8.69892D-01 5.80575D-01 -3.70213D+00 -7.45734D-01 -7.98237D-02 -7.26713D-01 -5.42968D-01 -1.13837D+00 4.47456D+00
21 9.16660D-01 1.79422D-01 2.33995D-01 -6.67282D-01 -1.97012D+00 -5.86856D-02 -6.66229D-01 -2.63994D-01 -2.80477D-01 6.89003D-01
22 -6.24586D-01 1.27110D+00 -4.44104D+00 7.00492D-02 8.30473D-01 -1.03589D+00 -3.41233D-01 -2.44074D-01 -6.25370D-01 5.29311D-01
23 -8.81563D-02 6.65006D-01 1.47445D-02 -1.43240D+00 -6.36645D-02 -3.88666D-01 6.95555D-02 -4.68923D-02 6.84592D-01 -2.56623D-01
24 6.33009D-01 -1.19246D+00 8.73950D-01 -1.07086D-01 -1.58676D+00 -3.80819D-01 -7.47084D-02 1.28364D-01 3.47145D-01 -2.50419D-01
21 22 23 24
----- ----- ----- ----- -----
21 1.20529D+00
22 3.47455D-01 4.69267D+00
23 -2.94231D-01 1.82985D-01 1.05875D+00
24 -3.78420D-04 -1.39945D+00 -9.21721D-02 1.60399D+00
center of mass
--------------
x = 0.01344071 y = 0.01646558 z = -0.02868687
moments of inertia (a.u.)
------------------
1741.769593520582 -176.629032222925 356.075302187041
-176.629032222925 1899.985557361724 272.534909277464
356.075302187041 272.534909277464 1532.390282556120
Rotational Constants
--------------------
A= 0.053295 cm-1 ( 0.076679 K)
B= 0.030134 cm-1 ( 0.043355 K)
C= 0.029411 cm-1 ( 0.042316 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 15.191 kcal/mol ( 0.024208 au)
Thermal correction to Energy = 20.346 kcal/mol ( 0.032423 au)
Thermal correction to Enthalpy = 20.938 kcal/mol ( 0.033366 au)
Total Entropy = 92.174 cal/mol-K
- Translational = 41.433 cal/mol-K (mol. weight = 178.8944)
- Rotational = 29.901 cal/mol-K (symmetry # = 1)
- Vibrational = 20.840 cal/mol-K
Cv (constant volume heat capacity) = 27.023 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 21.065 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 -0.00 0.00 0.00
1 0.02158 0.00653 0.05801 -0.07123 -0.08908 0.06492
2 -0.10127 -0.03257 -0.02269 0.02035 0.01302 0.07947
3 -0.00655 0.03146 -0.00297 0.03509 0.01011 0.09374
4 0.01296 0.00450 0.02925 -0.04212 -0.08308 0.04176
5 -0.06600 -0.04827 -0.03818 0.01289 0.01003 0.05510
6 0.02220 0.02053 -0.00525 0.02034 0.00600 0.08314
7 0.01080 0.00291 0.00825 -0.03075 -0.07997 0.03106
8 -0.04390 -0.05851 -0.08839 0.00535 0.01165 0.04018
9 0.05447 0.01235 -0.01080 -0.01848 -0.00018 0.09316
10 0.00273 0.00398 0.01910 -0.01467 -0.07877 0.02280
11 -0.04705 -0.05601 0.02315 0.01384 0.00242 0.04140
12 0.01301 0.01699 0.00061 0.06332 0.01003 0.04884
13 -0.00828 0.00171 -0.01355 0.02130 -0.07158 -0.00534
14 -0.00586 -0.07422 0.01673 0.00597 -0.00207 0.01284
15 0.04241 0.00463 -0.00086 0.05464 0.00628 0.03168
16 -0.03353 0.00570 0.02853 0.06930 -0.06875 -0.02835
17 0.04763 -0.09832 -0.03627 -0.00742 -0.00406 -0.02386
18 0.03232 0.01534 -0.00508 0.02242 0.00507 0.07224
19 0.01069 -0.00535 -0.09710 0.00058 -0.06765 -0.00649
20 -0.01398 -0.07091 -0.01013 0.00552 0.00124 0.01871
21 0.11062 -0.02213 -0.00567 0.02411 -0.00316 0.00213
22 -0.01702 0.00196 -0.01347 0.04219 -0.06892 -0.01844
23 0.00195 -0.07684 0.09848 0.01038 -0.01008 0.00670
24 0.01866 0.00505 0.00731 0.11361 0.01298 -0.00564
7 8 9 10 11 12
P.Frequency 62.62 114.92 141.47 216.39 244.96 274.98
1 -0.02965 0.00292 0.07876 -0.03876 -0.00547 -0.06149
2 -0.14689 0.00470 -0.02794 -0.01856 -0.01337 -0.01373
3 -0.09712 0.00638 0.02083 0.04453 -0.00544 0.04102
4 -0.00363 0.00507 0.00563 -0.08485 -0.00057 -0.03135
5 -0.01148 0.03566 -0.03258 -0.02804 0.01581 -0.01805
6 -0.00502 0.02918 0.04404 0.06378 0.01476 0.03428
7 0.01757 0.02491 -0.02996 -0.09221 -0.00405 -0.00181
8 0.09108 0.13403 -0.06560 -0.04261 0.00108 -0.00136
9 0.06360 0.09685 0.09400 0.08173 0.00669 -0.00083
10 0.00993 -0.01617 -0.03563 -0.02122 0.01489 0.05397
11 0.04919 -0.07355 0.01561 -0.00074 0.07730 -0.02463
12 0.03269 -0.05024 -0.00838 0.00104 0.05339 0.01514
13 0.00375 -0.00605 -0.02161 0.01026 0.00760 0.05218
14 0.01749 -0.02945 0.01470 -0.00862 0.03059 -0.02577
15 0.01154 -0.01987 -0.01342 0.00685 0.02269 0.02102
16 0.00169 0.02779 -0.00445 0.04388 0.07790 -0.02138
17 -0.03487 -0.00250 0.05537 -0.02294 0.02502 0.07733
18 0.04244 -0.06726 -0.04969 -0.01845 -0.01901 0.04167
19 -0.00267 -0.03816 -0.00732 0.05972 -0.06554 -0.04593
20 0.02782 -0.05223 0.03021 0.01335 0.00929 -0.05630
21 -0.04950 0.02399 -0.06956 0.00085 0.04090 -0.05135
22 0.00212 0.00508 0.01090 -0.00352 -0.01720 0.06622
23 0.00867 0.02074 -0.04193 0.05210 -0.08087 0.01321
24 0.00548 0.01416 0.05754 -0.06852 -0.06057 -0.03657
13 14 15 16 17 18
P.Frequency 319.25 386.27 414.36 568.52 633.28 732.59
1 0.05658 0.00242 -0.06746 -0.00474 0.08262 -0.01511
2 0.03300 0.01398 -0.03205 -0.02008 0.02173 -0.06334
3 -0.06637 0.01071 0.06845 0.03095 -0.05720 -0.04382
4 -0.04723 -0.00614 0.00280 0.05934 -0.03258 0.04146
5 0.02881 -0.03114 -0.03140 -0.00732 0.01812 0.19181
6 -0.02862 -0.01949 0.04745 -0.00695 -0.01827 0.12572
7 -0.09052 0.00263 0.05309 0.05533 -0.03495 -0.01388
8 -0.00986 0.00651 -0.00136 0.00165 0.02121 -0.06529
9 0.04231 0.00324 -0.01486 -0.01863 -0.02038 -0.04053
10 -0.02124 -0.02685 0.06164 -0.17863 -0.01658 -0.00799
11 0.04654 -0.13655 -0.00365 -0.00832 -0.07269 -0.04257
12 -0.06298 -0.09209 -0.00665 0.06499 0.11260 -0.02625
13 0.02130 0.00046 0.00867 -0.09195 0.06670 -0.00044
14 0.02325 0.00418 -0.00251 0.02370 -0.09984 -0.00894
15 -0.04106 0.00191 0.00057 -0.00596 0.12951 -0.00652
16 -0.03089 0.05069 -0.05200 0.00262 -0.01975 0.00129
17 -0.03143 0.00449 -0.04273 -0.00031 -0.00224 0.00011
18 0.02566 0.06703 -0.06156 0.00415 -0.03027 0.00274
19 -0.02659 -0.03406 -0.02700 0.00182 -0.01268 -0.00095
20 -0.00291 0.07877 0.08230 -0.00422 0.03367 0.00345
21 0.04467 -0.01198 0.02557 0.00101 -0.00645 -0.00081
22 0.09432 -0.00436 0.05327 0.06191 0.00837 0.00013
23 -0.01705 -0.01914 -0.00918 0.01156 0.00918 0.00101
24 -0.00497 -0.01217 -0.00468 -0.03570 -0.01643 0.00055
19 20 21 22 23 24
P.Frequency 757.15 770.01 835.03 1006.57 1348.24 1804.63
1 -0.00805 -0.09761 0.01813 0.05301 0.02620 -0.02768
2 0.00450 0.04070 -0.02747 -0.02345 -0.08588 0.05604
3 -0.00124 -0.02861 0.03539 0.01890 0.11981 -0.07495
4 0.00933 0.11675 -0.02052 -0.03110 0.10334 0.13165
5 0.00303 0.03703 -0.01555 -0.00411 0.03071 -0.11661
6 -0.00797 -0.09999 0.03016 0.01602 -0.07767 0.13392
7 -0.00280 -0.02561 0.02653 -0.06109 -0.12799 -0.08185
8 -0.00782 -0.06276 0.01289 0.03941 0.05317 0.04230
9 0.00696 0.10650 -0.02789 -0.04040 -0.03971 -0.03836
10 -0.00633 0.01051 -0.09465 0.05963 0.00416 -0.00868
11 -0.04307 -0.04234 0.01885 -0.08665 0.02287 0.00644
12 -0.02273 0.06724 0.00073 0.11131 -0.03557 -0.00682
13 0.04974 0.06229 0.22820 -0.04432 0.01196 0.00996
14 0.22282 0.00198 0.01674 0.11043 -0.03040 -0.00362
15 0.14594 -0.06047 -0.09174 -0.14898 0.04071 0.00241
16 -0.01609 -0.00678 -0.01069 -0.00030 -0.00052 -0.00103
17 -0.02070 -0.00049 -0.00329 -0.00222 0.00058 -0.00032
18 -0.01961 -0.00580 0.00300 0.00032 -0.00114 0.00010
19 0.00496 -0.00626 -0.00968 0.00022 -0.00042 -0.00091
20 -0.02739 0.01170 0.00088 0.00004 0.00118 0.00020
21 -0.01365 0.00129 0.00613 0.00235 -0.00100 0.00060
22 -0.00182 -0.00354 -0.02685 0.00417 0.00011 -0.00013
23 -0.00838 0.00275 0.00094 -0.00173 0.00088 0.00013
24 -0.00585 -0.00108 0.00651 0.00097 -0.00109 -0.00021
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.046 -0.029 0.079
2 -0.000 || 0.046 -0.062 0.021
3 -0.000 || -0.011 -0.018 0.026
4 -0.000 || 0.013 0.006 0.014
5 0.000 || -0.040 0.008 -0.018
6 0.000 || 0.021 -0.047 0.039
7 62.616 || -0.017 -0.004 0.030
8 114.925 || -0.017 0.037 0.084
9 141.470 || -0.003 -0.078 0.124
10 216.385 || -0.384 -0.365 0.656
11 244.959 || 0.002 0.032 -0.017
12 274.979 || -0.473 -0.210 0.464
13 319.254 || -0.301 -0.173 0.327
14 386.269 || -0.038 -0.182 -0.112
15 414.362 || -0.230 -0.388 0.615
16 568.524 || 0.253 0.776 -1.217
17 633.276 || 0.261 -0.355 0.450
18 732.592 || 0.135 0.422 0.207
19 757.154 || 0.575 2.066 1.175
20 770.015 || 2.149 0.914 -2.388
21 835.030 || 1.587 -0.119 -0.289
22 1006.570 || 0.049 1.217 -1.813
23 1348.240 || 1.601 0.639 -1.449
24 1804.632 || 1.608 -1.778 2.159
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000398 0.009 0.388 0.049
2 -0.000 || 0.000278 0.006 0.271 0.034
3 -0.000 || 0.000049 0.001 0.048 0.006
4 -0.000 || 0.000018 0.000 0.018 0.002
5 0.000 || 0.000085 0.002 0.083 0.010
6 0.000 || 0.000181 0.004 0.176 0.022
7 62.616 || 0.000053 0.001 0.052 0.007
8 114.925 || 0.000378 0.009 0.368 0.047
9 141.470 || 0.000926 0.021 0.902 0.114
10 216.385 || 0.030861 0.712 30.085 3.806
11 244.959 || 0.000057 0.001 0.056 0.007
12 274.979 || 0.020925 0.483 20.399 2.581
13 319.254 || 0.009859 0.227 9.611 1.216
14 386.269 || 0.002038 0.047 1.987 0.251
15 414.362 || 0.025229 0.582 24.595 3.111
16 568.524 || 0.093086 2.148 90.745 11.480
17 633.276 || 0.017176 0.396 16.744 2.118
18 732.592 || 0.010358 0.239 10.098 1.277
19 757.154 || 0.259240 5.981 252.720 31.971
20 770.015 || 0.483424 11.153 471.265 59.619
21 835.030 || 0.113346 2.615 110.495 13.979
22 1006.570 || 0.206844 4.772 201.642 25.510
23 1348.240 || 0.219932 5.074 214.400 27.124
24 1804.632 || 0.451299 10.412 439.949 55.658
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 2914.4s wall: 2914.4s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.00244143 -2.97268909 4.73288401 1.576
2 -1.55664667 -1.68700268 2.98889460 2.126
3 -3.47835466 -0.80165919 2.25393909 1.576
4 0.85317132 -1.13948463 1.43752506 1.576
5 0.65989114 0.33607349 -0.70174135 2.096
6 -1.32769269 -1.05211697 -3.08558324 1.750
7 -0.39550934 3.49793430 -0.03162317 1.750
8 3.84815430 0.44624943 -1.83895928 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 61, 0 ) 0
2 ( 65, 0 ) 0
3 ( 60, 0 ) 0
4 ( 31, 0 ) 0
5 ( 33, 0 ) 0
6 ( 84, 0 ) 0
7 ( 87, 0 ) 0
8 ( 88, 0 ) 0
number of -cosmo- surface points = 509
molecular surface = 137.691 angstrom**2
molecular volume = 82.569 angstrom**3
G(cav/disp) = 1.548 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 7.000 2.126
3 8.000 1.576
4 8.000 1.576
5 6.000 2.096
6 17.000 1.750
7 17.000 1.750
8 17.000 1.750
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
Charge : 0
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: 240
number of shells: 100
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 14.0 434
N 0.65 49 13.0 434
C 0.70 49 11.0 434
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 509
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1Cl3N1O3 charge=0 mult=1
Time after variat. SCF: 3870.2
Time prior to 1st pass: 3870.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250174
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1699.1418494661 -2.35D+03 2.62D-07 1.00D-09 3878.1
d= 0,ls=0.0,diis 2 -1699.1418494654 7.39D-10 1.83D-07 8.98D-09 3885.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248102
Stack Space remaining (MW): 62.26 62257732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1699.1458876413 -4.04D-03 1.42D-03 1.15D-03 3893.9
d= 0,ls=0.0,diis 2 -1699.1460990636 -2.11D-04 1.30D-04 1.08D-03 3902.3
d= 0,ls=0.0,diis 3 -1699.1461713341 -7.23D-05 7.40D-05 3.46D-04 3910.6
d= 0,ls=0.0,diis 4 -1699.1461975516 -2.62D-05 2.36D-05 5.21D-05 3919.5
d= 0,ls=0.0,diis 5 -1699.1462008957 -3.34D-06 8.44D-06 1.63D-05 3928.2
d= 0,ls=0.0,diis 6 -1699.1462023900 -1.49D-06 2.12D-06 2.84D-07 3936.5
d= 0,ls=0.0,diis 7 -1699.1462024079 -1.79D-08 8.69D-07 9.44D-08 3945.1
Total DFT energy = -1699.146202407916
One electron energy = -3644.996096646591
Coulomb energy = 1413.642373108423
Exchange-Corr. energy = -122.692508185314
Nuclear repulsion energy = 654.889915912229
COSMO energy = 0.010113403337
Numeric. integr. density = 88.000001649197
Total iterative time = 74.8s
COSMO solvation results
-----------------------
gas phase energy = -1699.141849465379
sol phase energy = -1699.146202407916
(electrostatic) solvation energy = 0.004352942536 ( 2.73 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015928D+02
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.654075 8 Cl s 206 0.411610 8 Cl s
Vector 2 Occ=2.000000D+00 E=-1.015876D+02
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.654074 7 Cl s 171 0.411609 7 Cl s
Vector 3 Occ=2.000000D+00 E=-1.015875D+02
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.654074 6 Cl s 136 0.411609 6 Cl s
Vector 4 Occ=2.000000D+00 E=-1.925142D+01
MO Center= -1.8D+00, -4.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551284 3 O s 56 0.469701 3 O s
Vector 5 Occ=2.000000D+00 E=-1.924944D+01
MO Center= 4.5D-01, -6.0D-01, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551295 4 O s 83 0.469686 4 O s
Vector 6 Occ=2.000000D+00 E=-1.924836D+01
MO Center= -5.3D-01, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551276 1 O s 2 0.469701 1 O s
Vector 7 Occ=2.000000D+00 E=-1.465993D+01
MO Center= -8.2D-01, -8.9D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557540 2 N s 29 0.465612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.042976D+01
MO Center= 3.5D-01, 1.8D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563354 5 C s 110 0.463509 5 C s
Vector 9 Occ=2.000000D+00 E=-9.506754D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.610139 8 Cl s 208 0.497745 8 Cl s
207 -0.326972 8 Cl s 206 -0.121799 8 Cl s
210 0.060521 8 Cl s 227 0.045327 8 Cl s
123 -0.042103 5 C px 122 0.036394 5 C s
157 -0.032850 6 Cl s 192 -0.032857 7 Cl s
Vector 10 Occ=2.000000D+00 E=-9.501815D+00
MO Center= -2.1D-01, 1.8D+00, -1.7D-02, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.610119 7 Cl s 173 0.497711 7 Cl s
172 -0.326956 7 Cl s 171 -0.121794 7 Cl s
175 0.060714 7 Cl s 122 0.048893 5 C s
157 -0.036419 6 Cl s 176 -0.030911 7 Cl s
41 -0.027690 2 N s 123 -0.026880 5 C px
Vector 11 Occ=2.000000D+00 E=-9.501780D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.610121 6 Cl s 138 0.497710 6 Cl s
137 -0.326956 6 Cl s 136 -0.121794 6 Cl s
140 0.060704 6 Cl s 122 0.048037 5 C s
192 -0.036313 7 Cl s 141 -0.030874 6 Cl s
41 -0.027222 2 N s
Vector 12 Occ=2.000000D+00 E=-7.272382D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.158995 8 Cl px 214 -0.419571 8 Cl pz
215 0.313425 8 Cl px 217 -0.113465 8 Cl pz
218 0.049967 8 Cl px 213 0.044094 8 Cl py
Vector 13 Occ=2.000000D+00 E=-7.267200D+00
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 1.149534 7 Cl py 177 -0.366009 7 Cl px
181 0.310861 7 Cl py 179 0.256346 7 Cl pz
180 -0.098977 7 Cl px 182 0.069321 7 Cl pz
184 0.049565 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.267165D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.864980 6 Cl pz 142 0.708214 6 Cl px
143 0.520908 6 Cl py 147 0.233912 6 Cl pz
145 0.191517 6 Cl px 146 0.140866 6 Cl py
150 0.037294 6 Cl pz 148 0.030540 6 Cl px
Vector 15 Occ=2.000000D+00 E=-7.261041D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.936224 8 Cl pz 213 -0.715629 8 Cl py
212 0.366145 8 Cl px 217 0.253082 8 Cl pz
216 -0.193450 8 Cl py 215 0.098975 8 Cl px
220 0.039519 8 Cl pz 219 -0.030211 8 Cl py
Vector 16 Occ=2.000000D+00 E=-7.260782D+00
MO Center= 2.0D+00, 2.4D-01, -9.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.004314 8 Cl py 214 0.685559 8 Cl pz
216 0.271484 8 Cl py 212 0.209971 8 Cl px
217 0.185319 8 Cl pz 215 0.056759 8 Cl px
219 0.042384 8 Cl py 220 0.028932 8 Cl pz
Vector 17 Occ=2.000000D+00 E=-7.256147D+00
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.134888 7 Cl pz 178 -0.357241 7 Cl py
177 -0.327145 7 Cl px 182 0.306783 7 Cl pz
181 -0.096570 7 Cl py 180 -0.088435 7 Cl px
185 0.047939 7 Cl pz
Vector 18 Occ=2.000000D+00 E=-7.256112D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.830229 6 Cl pz 143 0.812298 6 Cl py
142 0.416542 6 Cl px 147 -0.224429 6 Cl pz
146 0.219580 6 Cl py 145 0.112600 6 Cl px
150 -0.035064 6 Cl pz 149 0.034315 6 Cl py
Vector 19 Occ=2.000000D+00 E=-7.256011D+00
MO Center= -2.1D-01, 1.9D+00, -1.7D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.132046 7 Cl px 179 0.410938 7 Cl pz
180 0.306014 7 Cl px 178 0.268806 7 Cl py
182 0.111084 7 Cl pz 181 0.072664 7 Cl py
183 0.047803 7 Cl px
Vector 20 Occ=2.000000D+00 E=-7.255976D+00
MO Center= -7.0D-01, -5.6D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.920360 6 Cl px 143 -0.768888 6 Cl py
144 -0.290523 6 Cl pz 145 0.248791 6 Cl px
146 -0.207845 6 Cl py 147 -0.078534 6 Cl pz
148 0.038864 6 Cl px 149 -0.032471 6 Cl py
Vector 21 Occ=2.000000D+00 E=-1.344075D+00
MO Center= -9.6D-01, -9.3D-01, 1.7D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.420831 2 N s 60 0.266449 3 O s
6 0.264737 1 O s 10 0.179153 1 O s
64 0.175898 3 O s 29 -0.146638 2 N s
37 0.115191 2 N s 41 0.111724 2 N s
87 0.095831 4 O s 91 0.095712 4 O s
Vector 22 Occ=2.000000D+00 E=-1.179915D+00
MO Center= -1.0D+00, -9.5D-01, 1.7D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356857 1 O s 60 -0.356341 3 O s
64 -0.265778 3 O s 10 0.263238 1 O s
34 0.136577 2 N px 36 0.136086 2 N pz
2 -0.123247 1 O s 56 0.123224 3 O s
35 -0.119317 2 N py 30 0.098842 2 N px
Vector 23 Occ=2.000000D+00 E=-1.134176D+00
MO Center= 2.5D-01, -4.4D-01, 5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.476319 4 O s 91 0.411299 4 O s
114 0.222314 5 C s 83 -0.166027 4 O s
82 -0.103740 4 O s 122 -0.097818 5 C s
60 -0.096416 3 O s 95 -0.095734 4 O s
6 -0.084339 1 O s 110 -0.079342 5 C s
Vector 24 Occ=2.000000D+00 E=-9.381245D-01
MO Center= 3.6D-01, 2.6D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.546277 5 C s 123 -0.287694 5 C px
157 -0.280768 6 Cl s 192 -0.280957 7 Cl s
210 -0.280021 8 Cl s 211 -0.267240 8 Cl s
140 -0.256610 6 Cl s 175 -0.256698 7 Cl s
114 -0.249867 5 C s 141 -0.249413 6 Cl s
Vector 25 Occ=2.000000D+00 E=-8.628754D-01
MO Center= 9.3D-01, 3.5D-01, -7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.475524 8 Cl s 211 0.426460 8 Cl s
209 -0.310044 8 Cl s 175 -0.265761 7 Cl s
140 -0.264234 6 Cl s 176 -0.241369 7 Cl s
141 -0.240026 6 Cl s 174 0.174008 7 Cl s
139 0.173015 6 Cl s 208 -0.167347 8 Cl s
Vector 26 Occ=2.000000D+00 E=-8.593483D-01
MO Center= -3.3D-01, 5.7D-01, -7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.431804 6 Cl s 175 -0.430829 7 Cl s
141 0.390950 6 Cl s 176 -0.390050 7 Cl s
139 -0.282182 6 Cl s 174 0.281540 7 Cl s
138 -0.152432 6 Cl s 173 0.152085 7 Cl s
157 -0.103233 6 Cl s 192 0.103103 7 Cl s
Vector 27 Occ=2.000000D+00 E=-7.583942D-01
MO Center= -1.0D-01, -5.8D-01, 9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.260796 2 N s 33 0.256644 2 N s
210 0.204800 8 Cl s 10 -0.202326 1 O s
6 -0.199787 1 O s 122 -0.196762 5 C s
64 -0.195209 3 O s 211 0.193255 8 Cl s
60 -0.169168 3 O s 90 0.164741 4 O pz
Vector 28 Occ=2.000000D+00 E=-6.590068D-01
MO Center= -9.4D-01, -7.1D-01, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.305564 3 O s 60 0.279293 3 O s
33 -0.259297 2 N s 10 0.256513 1 O s
6 0.220960 1 O s 37 -0.177030 2 N s
114 -0.167399 5 C s 34 0.129430 2 N px
61 -0.129848 3 O px 210 0.105769 8 Cl s
Vector 29 Occ=2.000000D+00 E=-6.285270D-01
MO Center= -8.9D-01, -8.9D-01, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.277861 2 N py 36 0.186536 2 N pz
31 0.183540 2 N py 39 0.158178 2 N py
62 0.154306 3 O py 8 0.152699 1 O py
32 0.123215 2 N pz 66 0.112604 3 O py
12 0.108883 1 O py 40 0.106251 2 N pz
Vector 30 Occ=2.000000D+00 E=-6.098097D-01
MO Center= -3.7D-01, -4.1D-01, 7.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.454767 5 C s 114 -0.229729 5 C s
10 -0.214279 1 O s 118 -0.206082 5 C s
141 0.177564 6 Cl s 176 0.177559 7 Cl s
6 -0.175402 1 O s 140 0.168092 6 Cl s
175 0.168120 7 Cl s 87 0.161991 4 O s
Vector 31 Occ=2.000000D+00 E=-5.995127D-01
MO Center= -8.3D-01, -5.4D-01, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.254330 3 O s 10 0.238210 1 O s
60 -0.192103 3 O s 114 -0.184280 5 C s
61 0.176782 3 O px 6 0.174234 1 O s
118 -0.172359 5 C s 34 -0.168162 2 N px
9 0.159343 1 O pz 141 0.142335 6 Cl s
Vector 32 Occ=2.000000D+00 E=-5.304172D-01
MO Center= 8.1D-01, -1.2D-01, -6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.243981 8 Cl px 211 0.221127 8 Cl s
122 -0.175062 5 C s 210 0.171509 8 Cl s
115 -0.163658 5 C px 212 -0.162387 8 Cl px
117 0.158641 5 C pz 88 -0.148436 4 O px
91 -0.143714 4 O s 90 -0.136979 4 O pz
Vector 33 Occ=2.000000D+00 E=-5.230568D-01
MO Center= -3.2D-02, 2.3D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.206014 5 C py 187 -0.199398 7 Cl py
141 0.172049 6 Cl s 176 -0.172103 7 Cl s
151 -0.162464 6 Cl px 153 -0.158419 6 Cl pz
89 0.149383 4 O py 140 0.139211 6 Cl s
175 -0.139260 7 Cl s 117 0.138401 5 C pz
Vector 34 Occ=2.000000D+00 E=-4.865470D-01
MO Center= 7.6D-02, -9.0D-02, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.283248 5 C s 91 -0.197518 4 O s
115 0.189271 5 C px 87 -0.169161 4 O s
123 -0.166720 5 C px 221 -0.163276 8 Cl px
187 0.146020 7 Cl py 152 -0.141689 6 Cl py
119 0.134386 5 C px 157 -0.134957 6 Cl s
Vector 35 Occ=2.000000D+00 E=-4.106009D-01
MO Center= 7.7D-03, -4.1D-01, 6.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.247095 4 O px 92 0.219761 4 O px
7 0.172262 1 O px 84 0.169696 4 O px
11 0.154517 1 O px 61 0.139184 3 O px
221 0.137653 8 Cl px 223 0.123287 8 Cl pz
186 -0.120068 7 Cl px 3 0.119371 1 O px
Vector 36 Occ=2.000000D+00 E=-4.052660D-01
MO Center= -1.0D+00, -8.8D-01, 1.6D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.258879 1 O py 62 -0.244479 3 O py
12 0.221770 1 O py 66 -0.212332 3 O py
4 0.177084 1 O py 9 0.174062 1 O pz
58 -0.167605 3 O py 63 -0.164499 3 O pz
13 0.149118 1 O pz 67 -0.142901 3 O pz
Vector 37 Occ=2.000000D+00 E=-3.966331D-01
MO Center= 1.8D-01, -1.4D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.266729 4 O py 93 0.246314 4 O py
85 0.183924 4 O py 90 0.179176 4 O pz
151 0.171750 6 Cl px 94 0.165486 4 O pz
222 -0.154341 8 Cl py 186 -0.135635 7 Cl px
86 0.123549 4 O pz 188 0.123172 7 Cl pz
Vector 38 Occ=2.000000D+00 E=-3.901697D-01
MO Center= -8.7D-01, -8.6D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.323869 1 O px 11 0.280644 1 O px
63 0.228199 3 O pz 3 0.223113 1 O px
67 0.198084 3 O pz 59 0.158130 3 O pz
62 -0.136467 3 O py 66 -0.111796 3 O py
186 0.106630 7 Cl px 65 -0.105891 3 O px
Vector 39 Occ=2.000000D+00 E=-3.714980D-01
MO Center= -1.7D-01, 4.5D-01, -6.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.308671 7 Cl pz 152 -0.267797 6 Cl py
153 0.210752 6 Cl pz 179 -0.192028 7 Cl pz
191 0.188909 7 Cl pz 122 0.175975 5 C s
143 0.166577 6 Cl py 155 -0.166923 6 Cl py
185 0.144670 7 Cl pz 144 -0.131761 6 Cl pz
Vector 40 Occ=2.000000D+00 E=-3.667976D-01
MO Center= 6.5D-01, 2.6D-01, -5.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.288718 8 Cl py 153 0.252947 6 Cl pz
187 0.247510 7 Cl py 223 0.193417 8 Cl pz
225 0.183090 8 Cl py 213 -0.179564 8 Cl py
144 -0.161107 6 Cl pz 178 -0.158630 7 Cl py
156 0.142707 6 Cl pz 190 0.135766 7 Cl py
Vector 41 Occ=2.000000D+00 E=-3.583380D-01
MO Center= 3.0D-01, 1.4D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.298963 8 Cl pz 186 -0.224683 7 Cl px
151 -0.204321 6 Cl px 214 -0.185471 8 Cl pz
222 -0.185431 8 Cl py 226 0.180149 8 Cl pz
63 0.146908 3 O pz 189 -0.141957 7 Cl px
177 0.140953 7 Cl px 220 0.140360 8 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.387616D-01
MO Center= 6.6D-01, 3.9D-01, -7.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.256023 8 Cl pz 151 0.238157 6 Cl px
186 0.235989 7 Cl px 221 0.225060 8 Cl px
222 -0.219618 8 Cl py 188 -0.176383 7 Cl pz
226 0.174205 8 Cl pz 153 -0.162114 6 Cl pz
214 -0.157393 8 Cl pz 154 0.154266 6 Cl px
Vector 43 Occ=2.000000D+00 E=-3.361794D-01
MO Center= -1.6D-01, 4.8D-01, -6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.381943 7 Cl pz 152 0.338420 6 Cl py
191 0.251575 7 Cl pz 179 -0.234101 7 Cl pz
155 0.221847 6 Cl py 143 -0.207012 6 Cl py
185 0.177736 7 Cl pz 153 -0.175287 6 Cl pz
149 0.157039 6 Cl py 222 0.151011 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.255191D-01
MO Center= 3.1D-01, 5.1D-01, -8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.335258 7 Cl px 222 -0.279696 8 Cl py
151 -0.276484 6 Cl px 189 0.231415 7 Cl px
177 -0.204519 7 Cl px 152 0.197313 6 Cl py
225 -0.191608 8 Cl py 154 -0.190563 6 Cl px
223 -0.188448 8 Cl pz 213 0.170164 8 Cl py
Vector 45 Occ=0.000000D+00 E=-1.206604D-01
MO Center= -9.7D-01, -9.1D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.367986 2 N py 35 0.319135 2 N py
40 0.246428 2 N pz 66 -0.245121 3 O py
12 -0.242245 1 O py 192 0.227852 7 Cl s
157 -0.226591 6 Cl s 36 0.213637 2 N pz
31 0.212205 2 N py 62 -0.211425 3 O py
Vector 46 Occ=0.000000D+00 E=-8.856379D-02
MO Center= 5.7D-02, -5.0D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.045750 2 N s 227 -0.899987 8 Cl s
123 0.849189 5 C px 37 0.611798 2 N s
157 0.520913 6 Cl s 192 0.518244 7 Cl s
122 -0.398438 5 C s 68 -0.370330 3 O s
91 -0.298741 4 O s 33 0.275345 2 N s
Vector 47 Occ=0.000000D+00 E=-6.698466D-02
MO Center= 2.0D-01, 5.1D-01, -8.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.057977 5 C s 157 -1.530215 6 Cl s
192 -1.529099 7 Cl s 227 -1.142334 8 Cl s
118 0.882556 5 C s 125 -0.577125 5 C pz
194 0.461519 7 Cl py 114 0.449986 5 C s
124 0.429488 5 C py 228 0.410576 8 Cl px
Vector 48 Occ=0.000000D+00 E=-1.195051D-02
MO Center= -1.7D-01, 4.7D-01, -6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.221291 6 Cl s 192 -1.161873 7 Cl s
124 0.790387 5 C py 194 0.532117 7 Cl py
125 0.520866 5 C pz 120 0.469622 5 C py
160 0.447237 6 Cl pz 158 0.408016 6 Cl px
116 0.316755 5 C py 121 0.309532 5 C pz
Vector 49 Occ=0.000000D+00 E=-1.095194D-02
MO Center= 3.9D-01, 7.8D-02, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.532870 5 C s 192 -1.351399 7 Cl s
123 -1.321445 5 C px 157 -1.311524 6 Cl s
227 1.293864 8 Cl s 194 0.674383 7 Cl py
95 -0.622734 4 O s 14 -0.619171 1 O s
160 -0.599182 6 Cl pz 125 0.509337 5 C pz
Vector 50 Occ=0.000000D+00 E= 1.188881D-02
MO Center= 6.6D-01, 1.3D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.358894 8 Cl s 123 -3.759146 5 C px
122 -2.692699 5 C s 41 -2.664710 2 N s
228 -1.431450 8 Cl px 157 -1.422819 6 Cl s
192 -1.425906 7 Cl s 14 1.104822 1 O s
68 0.940187 3 O s 125 0.816164 5 C pz
Vector 51 Occ=0.000000D+00 E= 3.768076D-02
MO Center= 2.8D-01, -1.2D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.498853 1 O s 41 -2.451240 2 N s
44 -1.358553 2 N pz 122 -1.152407 5 C s
192 1.053699 7 Cl s 157 1.022238 6 Cl s
43 0.868567 2 N py 123 0.829007 5 C px
228 0.752188 8 Cl px 125 0.584054 5 C pz
Vector 52 Occ=0.000000D+00 E= 4.082900D-02
MO Center= 4.6D-02, 2.7D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.112678 6 Cl s 192 -2.062865 7 Cl s
124 1.600012 5 C py 194 1.237991 7 Cl py
125 1.081823 5 C pz 160 0.913311 6 Cl pz
159 0.715205 6 Cl py 158 0.690779 6 Cl px
195 0.400223 7 Cl pz 123 0.353456 5 C px
Vector 53 Occ=0.000000D+00 E= 4.297507D-02
MO Center= -6.2D-02, 2.5D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.601142 5 C s 123 -2.742274 5 C px
192 -2.588590 7 Cl s 157 -2.566831 6 Cl s
227 2.232075 8 Cl s 14 2.197484 1 O s
68 -1.795610 3 O s 44 -1.452701 2 N pz
194 1.254870 7 Cl py 43 1.107687 2 N py
Vector 54 Occ=0.000000D+00 E= 6.965288D-02
MO Center= -4.1D-02, -1.4D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.756660 5 C s 125 -2.876435 5 C pz
227 -1.869018 8 Cl s 124 1.826633 5 C py
14 1.703884 1 O s 44 -1.400050 2 N pz
157 -1.337792 6 Cl s 192 -1.333383 7 Cl s
195 1.254745 7 Cl pz 68 -1.189314 3 O s
Vector 55 Occ=0.000000D+00 E= 7.403361D-02
MO Center= 3.6D-01, 6.5D-02, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.385770 5 C s 192 -3.090406 7 Cl s
157 -3.073811 6 Cl s 123 -2.658758 5 C px
68 -2.043323 3 O s 42 -1.865292 2 N px
95 1.341836 4 O s 41 1.194037 2 N s
124 0.886095 5 C py 159 -0.750371 6 Cl py
Vector 56 Occ=0.000000D+00 E= 7.597131D-02
MO Center= 4.3D-01, 3.1D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 3.168122 5 C py 157 2.829463 6 Cl s
192 -2.821190 7 Cl s 125 2.131089 5 C pz
229 -0.960644 8 Cl py 158 0.829153 6 Cl px
193 -0.805801 7 Cl px 123 0.644193 5 C px
230 -0.640380 8 Cl pz 195 0.496534 7 Cl pz
Vector 57 Occ=0.000000D+00 E= 8.346239D-02
MO Center= -1.4D-01, 9.7D-02, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.746395 3 O s 123 -2.744611 5 C px
42 2.515347 2 N px 95 -1.716588 4 O s
122 1.454263 5 C s 227 1.414406 8 Cl s
14 -1.385910 1 O s 157 -1.141491 6 Cl s
192 -1.142821 7 Cl s 228 -0.945742 8 Cl px
Vector 58 Occ=0.000000D+00 E= 9.188730D-02
MO Center= 3.5D-01, 3.6D-01, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.295978 7 Cl s 157 2.280953 6 Cl s
124 1.628224 5 C py 125 1.095448 5 C pz
154 0.560937 6 Cl px 190 0.524597 7 Cl py
229 0.496563 8 Cl py 120 0.468672 5 C py
189 -0.439366 7 Cl px 225 -0.423700 8 Cl py
Vector 59 Occ=0.000000D+00 E= 9.866735D-02
MO Center= 2.8D-01, 6.2D-01, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.864922 5 C s 227 -8.633514 8 Cl s
41 7.271977 2 N s 125 -5.345820 5 C pz
123 3.902936 5 C px 157 -3.556883 6 Cl s
192 -3.558044 7 Cl s 124 2.790594 5 C py
14 -1.880107 1 O s 228 1.870818 8 Cl px
Vector 60 Occ=0.000000D+00 E= 1.098890D-01
MO Center= 2.9D-01, -1.1D-02, -6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.910429 5 C s 157 -8.802195 6 Cl s
192 -8.799422 7 Cl s 123 -7.627020 5 C px
41 -4.636644 2 N s 194 3.132132 7 Cl py
227 2.763915 8 Cl s 160 -2.734648 6 Cl pz
44 2.222958 2 N pz 95 1.948244 4 O s
Vector 61 Occ=0.000000D+00 E= 1.189140D-01
MO Center= 3.1D-01, 1.8D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.040962 5 C s 227 -9.120022 8 Cl s
157 -8.361591 6 Cl s 192 -8.392073 7 Cl s
125 -4.764360 5 C pz 228 3.195774 8 Cl px
124 3.045043 5 C py 42 2.600157 2 N px
68 2.407164 3 O s 158 -2.399456 6 Cl px
Vector 62 Occ=0.000000D+00 E= 1.205386D-01
MO Center= 6.6D-01, 4.6D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.792902 8 Cl py 193 -1.521917 7 Cl px
158 1.241061 6 Cl px 230 1.203174 8 Cl pz
124 -1.188329 5 C py 192 0.976055 7 Cl s
157 -0.930877 6 Cl s 160 -0.867603 6 Cl pz
125 -0.791313 5 C pz 159 -0.701407 6 Cl py
Vector 63 Occ=0.000000D+00 E= 1.220186D-01
MO Center= -2.1D-01, 5.5D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.863576 5 C py 157 6.120513 6 Cl s
192 -6.148077 7 Cl s 125 4.613313 5 C pz
195 -1.874907 7 Cl pz 159 -1.621056 6 Cl py
160 1.613052 6 Cl pz 123 1.389668 5 C px
193 -1.319025 7 Cl px 229 -1.316470 8 Cl py
Vector 64 Occ=0.000000D+00 E= 1.251358D-01
MO Center= -2.4D-01, -4.4D-01, 7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 34.908851 5 C s 157 -12.834874 6 Cl s
192 -12.774046 7 Cl s 227 -9.903905 8 Cl s
68 -5.287121 3 O s 95 -4.217748 4 O s
14 3.424220 1 O s 194 3.436914 7 Cl py
228 3.082506 8 Cl px 44 -3.004258 2 N pz
Vector 65 Occ=0.000000D+00 E= 1.379271D-01
MO Center= -4.6D-01, -3.4D-01, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -5.691819 7 Cl s 157 5.649737 6 Cl s
124 4.413621 5 C py 125 2.948616 5 C pz
43 -1.654602 2 N py 194 1.642524 7 Cl py
158 1.596089 6 Cl px 44 -1.122034 2 N pz
193 -1.121096 7 Cl px 160 1.060046 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.453782D-01
MO Center= 4.4D-01, 1.6D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.205759 5 C s 157 -8.453305 6 Cl s
192 -8.455221 7 Cl s 227 -5.306705 8 Cl s
41 -4.936450 2 N s 42 -3.272580 2 N px
194 2.542775 7 Cl py 158 -2.172096 6 Cl px
160 -1.822130 6 Cl pz 123 1.752102 5 C px
Vector 67 Occ=0.000000D+00 E= 1.567885D-01
MO Center= -1.2D+00, -3.0D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 11.968530 5 C px 227 -10.357621 8 Cl s
122 -9.034359 5 C s 157 8.728438 6 Cl s
192 8.736803 7 Cl s 160 2.918933 6 Cl pz
95 2.854276 4 O s 194 -2.857523 7 Cl py
125 -2.783301 5 C pz 14 -2.665794 1 O s
Vector 68 Occ=0.000000D+00 E= 1.714255D-01
MO Center= -2.8D-01, 3.9D-02, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.140759 6 Cl s 192 -5.121892 7 Cl s
194 2.212388 7 Cl py 160 1.757303 6 Cl pz
158 1.136087 6 Cl px 124 1.068037 5 C py
159 0.943662 6 Cl py 141 -0.749674 6 Cl s
176 0.749531 7 Cl s 125 0.739945 5 C pz
Vector 69 Occ=0.000000D+00 E= 1.774165D-01
MO Center= 4.3D-01, -5.4D-03, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.243320 2 N s 122 -8.022908 5 C s
125 -5.754109 5 C pz 123 3.345786 5 C px
124 3.183818 5 C py 44 -2.024048 2 N pz
230 1.697316 8 Cl pz 14 -1.438339 1 O s
195 1.262442 7 Cl pz 160 1.169462 6 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.946605D-01
MO Center= -2.9D-01, 1.2D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 32.660333 5 C s 227 -16.967814 8 Cl s
157 -8.357180 6 Cl s 192 -8.364041 7 Cl s
125 -7.332261 5 C pz 228 4.441960 8 Cl px
124 4.191445 5 C py 123 3.565059 5 C px
159 -1.836456 6 Cl py 195 1.822373 7 Cl pz
Vector 71 Occ=0.000000D+00 E= 2.203070D-01
MO Center= -8.6D-02, -2.7D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.791162 5 C s 123 -21.855886 5 C px
157 -17.888041 6 Cl s 192 -17.879694 7 Cl s
227 14.703603 8 Cl s 41 -10.985393 2 N s
194 4.481524 7 Cl py 68 4.022742 3 O s
160 -3.848825 6 Cl pz 44 3.284356 2 N pz
Vector 72 Occ=0.000000D+00 E= 2.388189D-01
MO Center= -9.3D-01, -6.9D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 7.268565 6 Cl s 192 -7.259845 7 Cl s
124 4.005295 5 C py 125 2.696042 5 C pz
194 2.168765 7 Cl py 160 2.034713 6 Cl pz
16 -1.437794 1 O py 43 1.030490 2 N py
70 1.008452 3 O py 17 -0.967912 1 O pz
Vector 73 Occ=0.000000D+00 E= 2.436818D-01
MO Center= -4.6D-01, -8.2D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 40.617259 5 C s 157 -18.267638 6 Cl s
192 -18.241453 7 Cl s 123 -11.228529 5 C px
41 -8.149903 2 N s 194 4.645884 7 Cl py
160 -3.801154 6 Cl pz 124 2.373482 5 C py
42 2.301076 2 N px 159 -2.265440 6 Cl py
Vector 74 Occ=0.000000D+00 E= 2.499825D-01
MO Center= -2.8D-01, -6.5D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 14.174676 8 Cl s 123 -10.352304 5 C px
122 -7.618038 5 C s 41 6.862497 2 N s
42 6.045783 2 N px 14 -4.291595 1 O s
157 -3.555915 6 Cl s 192 -3.260859 7 Cl s
228 -2.887509 8 Cl px 95 -2.429999 4 O s
Vector 75 Occ=0.000000D+00 E= 2.524038D-01
MO Center= -6.0D-01, -5.4D-01, 9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.091096 7 Cl s 124 5.777370 5 C py
157 5.774248 6 Cl s 125 3.783368 5 C pz
43 -2.971798 2 N py 70 1.928610 3 O py
44 -1.898084 2 N pz 16 1.506135 1 O py
71 1.314673 3 O pz 194 1.311205 7 Cl py
Vector 76 Occ=0.000000D+00 E= 2.600144D-01
MO Center= -3.6D-01, -8.1D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.479565 8 Cl s 123 -9.912633 5 C px
122 -8.526548 5 C s 125 5.501198 5 C pz
44 -4.619771 2 N pz 43 3.084928 2 N py
14 3.009499 1 O s 228 -2.923704 8 Cl px
68 -2.259139 3 O s 41 -1.725255 2 N s
Vector 77 Occ=0.000000D+00 E= 2.690368D-01
MO Center= -3.2D-01, -4.4D-01, 7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 15.087186 8 Cl s 123 -13.538770 5 C px
41 -8.814787 2 N s 157 -4.431243 6 Cl s
192 -4.408778 7 Cl s 95 3.163654 4 O s
228 -3.062178 8 Cl px 14 2.972406 1 O s
122 -2.739756 5 C s 125 2.719880 5 C pz
Vector 78 Occ=0.000000D+00 E= 2.943937D-01
MO Center= 1.3D-01, -6.4D-01, 9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.361827 5 C py 157 6.669312 6 Cl s
192 -6.621837 7 Cl s 125 4.947781 5 C pz
97 -2.969897 4 O py 43 2.781889 2 N py
98 -2.001886 4 O pz 44 1.851621 2 N pz
123 1.507324 5 C px 70 -1.484640 3 O py
Vector 79 Occ=0.000000D+00 E= 2.985442D-01
MO Center= 2.2D-01, -2.8D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 51.280918 5 C s 41 -20.734450 2 N s
157 -20.285442 6 Cl s 192 -20.308073 7 Cl s
123 -11.412591 5 C px 194 5.069062 7 Cl py
44 5.025185 2 N pz 68 4.848804 3 O s
96 -4.312658 4 O px 160 -4.067061 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 3.096510D-01
MO Center= -3.2D-01, -8.4D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.869157 5 C s 157 -9.323124 6 Cl s
192 -9.281266 7 Cl s 41 7.161206 2 N s
68 -5.704453 3 O s 14 -4.731221 1 O s
123 -4.687214 5 C px 95 -3.623778 4 O s
42 -3.235290 2 N px 194 2.378246 7 Cl py
Vector 81 Occ=0.000000D+00 E= 3.342763D-01
MO Center= -5.2D-02, 5.1D-03, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.451116 4 O s 42 -4.484634 2 N px
44 3.476596 2 N pz 68 -2.505043 3 O s
14 -2.420508 1 O s 227 -1.941509 8 Cl s
71 -1.725066 3 O pz 15 1.603538 1 O px
228 1.606573 8 Cl px 43 -1.401803 2 N py
Vector 82 Occ=0.000000D+00 E= 3.355141D-01
MO Center= 3.4D-01, 4.8D-01, -8.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.807676 5 C py 125 1.883985 5 C pz
194 -1.138788 7 Cl py 43 -1.052881 2 N py
229 -0.922598 8 Cl py 160 -0.896625 6 Cl pz
190 0.897826 7 Cl py 159 -0.816601 6 Cl py
97 -0.752147 4 O py 156 0.687309 6 Cl pz
Vector 83 Occ=0.000000D+00 E= 3.403659D-01
MO Center= -4.1D-01, -2.8D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.066502 5 C s 123 -12.759992 5 C px
227 11.454744 8 Cl s 68 -10.457281 3 O s
157 -8.914715 6 Cl s 192 -8.920877 7 Cl s
125 6.049882 5 C pz 42 -5.153335 2 N px
98 4.695368 4 O pz 95 -4.296100 4 O s
Vector 84 Occ=0.000000D+00 E= 3.644879D-01
MO Center= -2.5D-01, -3.2D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 30.713610 5 C s 157 -13.309100 6 Cl s
192 -13.314491 7 Cl s 123 -9.632228 5 C px
95 -8.886960 4 O s 14 7.226736 1 O s
41 -6.013318 2 N s 44 -3.658584 2 N pz
194 3.508145 7 Cl py 160 -3.287745 6 Cl pz
Vector 85 Occ=0.000000D+00 E= 3.815019D-01
MO Center= -3.4D-01, 4.0D-01, -4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.018522 6 Cl s 192 -0.979107 7 Cl s
155 0.927218 6 Cl py 195 -0.860629 7 Cl pz
190 0.815136 7 Cl py 159 -0.758104 6 Cl py
191 0.761398 7 Cl pz 124 0.605906 5 C py
154 0.494816 6 Cl px 97 0.456615 4 O py
Vector 86 Occ=0.000000D+00 E= 3.949529D-01
MO Center= -3.0D-01, -5.2D-01, 8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.877602 8 Cl s 123 -10.550331 5 C px
95 -8.828104 4 O s 68 8.395078 3 O s
42 8.308945 2 N px 14 -7.340105 1 O s
157 -2.776457 6 Cl s 192 -2.772095 7 Cl s
118 2.719233 5 C s 122 -2.657907 5 C s
Vector 87 Occ=0.000000D+00 E= 4.060283D-01
MO Center= -2.5D-01, 4.5D-01, -6.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.414355 2 N s 122 -5.528148 5 C s
123 4.437199 5 C px 227 -4.184565 8 Cl s
125 -3.375279 5 C pz 157 3.258624 6 Cl s
192 3.256083 7 Cl s 95 -2.646675 4 O s
96 1.951898 4 O px 190 -1.843196 7 Cl py
Vector 88 Occ=0.000000D+00 E= 4.118086D-01
MO Center= 4.0D-01, 4.6D-01, -7.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.855162 5 C py 190 1.323904 7 Cl py
121 1.231840 5 C pz 154 1.142605 6 Cl px
43 1.047221 2 N py 176 -0.908086 7 Cl s
141 0.896486 6 Cl s 156 0.873299 6 Cl pz
189 -0.766050 7 Cl px 124 -0.737627 5 C py
Vector 89 Occ=0.000000D+00 E= 4.212096D-01
MO Center= 1.4D+00, 5.4D-02, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -8.547524 8 Cl s 123 7.811480 5 C px
14 3.775522 1 O s 157 3.291947 6 Cl s
192 3.296301 7 Cl s 41 3.028209 2 N s
98 -2.030642 4 O pz 95 -1.771306 4 O s
230 -1.758336 8 Cl pz 44 -1.718308 2 N pz
Vector 90 Occ=0.000000D+00 E= 4.245449D-01
MO Center= 1.9D-01, 4.2D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.986600 7 Cl px 43 0.957784 2 N py
225 0.883645 8 Cl py 124 -0.877466 5 C py
154 -0.790813 6 Cl px 193 -0.686509 7 Cl px
156 0.662651 6 Cl pz 158 0.649544 6 Cl px
44 0.638695 2 N pz 226 0.585653 8 Cl pz
Vector 91 Occ=0.000000D+00 E= 4.288723D-01
MO Center= 8.0D-01, 4.5D-01, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.337375 8 Cl py 229 -1.258668 8 Cl py
193 1.084456 7 Cl px 189 -0.896564 7 Cl px
154 0.880634 6 Cl px 158 -0.884718 6 Cl px
230 -0.838744 8 Cl pz 14 0.826850 1 O s
226 0.801021 8 Cl pz 160 0.651419 6 Cl pz
Vector 92 Occ=0.000000D+00 E= 4.289000D-01
MO Center= -1.7D-01, 3.9D-01, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.767682 1 O s 68 -4.913270 3 O s
44 -4.009017 2 N pz 43 3.115992 2 N py
95 -2.979794 4 O s 42 -2.262258 2 N px
121 1.787159 5 C pz 191 -1.589721 7 Cl pz
155 1.484433 6 Cl py 122 1.231068 5 C s
Vector 93 Occ=0.000000D+00 E= 4.330329D-01
MO Center= 5.7D-01, 2.0D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.872193 8 Cl s 123 -7.712225 5 C px
42 6.087011 2 N px 14 -5.929145 1 O s
122 -5.002216 5 C s 68 4.892597 3 O s
95 -3.824740 4 O s 224 -2.318809 8 Cl px
119 -2.121152 5 C px 41 1.998538 2 N s
Vector 94 Occ=0.000000D+00 E= 4.392018D-01
MO Center= -2.2D-01, 6.4D-01, -8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.681711 5 C py 156 -1.417198 6 Cl pz
190 -1.203730 7 Cl py 125 1.135943 5 C pz
195 -1.085989 7 Cl pz 191 1.075109 7 Cl pz
120 -0.988483 5 C py 159 -0.977042 6 Cl py
160 0.752343 6 Cl pz 155 0.709009 6 Cl py
Vector 95 Occ=0.000000D+00 E= 4.459911D-01
MO Center= 8.4D-01, 7.4D-02, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 33.596797 5 C s 157 -12.608766 6 Cl s
192 -12.607694 7 Cl s 95 -8.419171 4 O s
14 7.923253 1 O s 123 -6.140480 5 C px
227 -5.515687 8 Cl s 68 -4.913475 3 O s
44 -4.082528 2 N pz 41 -3.560327 2 N s
Vector 96 Occ=0.000000D+00 E= 4.594651D-01
MO Center= 3.8D-01, 3.9D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.943793 2 N py 70 -0.777128 3 O py
44 0.606649 2 N pz 71 -0.518013 3 O pz
97 -0.497876 4 O py 238 0.416095 8 Cl d 0
225 0.369314 8 Cl py 204 0.360845 7 Cl d 1
157 -0.358000 6 Cl s 169 -0.329588 6 Cl d 1
Vector 97 Occ=0.000000D+00 E= 4.693106D-01
MO Center= -2.6D-01, -4.5D-01, 7.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.951016 5 C s 157 -9.857855 6 Cl s
192 -9.880036 7 Cl s 14 9.523554 1 O s
123 -9.544304 5 C px 68 -8.770638 3 O s
41 -6.702555 2 N s 227 6.292568 8 Cl s
125 5.676120 5 C pz 42 -4.864446 2 N px
Vector 98 Occ=0.000000D+00 E= 4.750918D-01
MO Center= 9.6D-02, 4.1D-01, -6.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 24.498284 5 C s 157 -12.736243 6 Cl s
192 -12.735241 7 Cl s 123 -8.207105 5 C px
227 4.010778 8 Cl s 68 -3.410731 3 O s
98 3.365832 4 O pz 95 -3.002317 4 O s
194 2.686921 7 Cl py 124 2.534339 5 C py
Vector 99 Occ=0.000000D+00 E= 4.814804D-01
MO Center= 4.7D-01, 3.6D-01, -6.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.614696 5 C s 68 -5.575346 3 O s
14 3.435503 1 O s 227 -3.224277 8 Cl s
157 -2.852588 6 Cl s 192 -2.863226 7 Cl s
44 -2.657611 2 N pz 95 -2.305932 4 O s
43 2.237399 2 N py 42 -2.224649 2 N px
Vector 100 Occ=0.000000D+00 E= 4.831263D-01
MO Center= -1.5D-01, 5.4D-01, -7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.624781 6 Cl pz 225 0.571672 8 Cl py
191 -0.542609 7 Cl pz 195 0.461905 7 Cl pz
203 0.434348 7 Cl d 0 190 0.395582 7 Cl py
226 0.391867 8 Cl pz 43 -0.364728 2 N py
159 0.341010 6 Cl py 189 0.338475 7 Cl px
Vector 101 Occ=0.000000D+00 E= 5.360263D-01
MO Center= -4.6D-01, 1.6D-01, -9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.876277 3 O s 123 4.870521 5 C px
227 -4.524304 8 Cl s 95 4.304181 4 O s
14 -3.910848 1 O s 44 2.356350 2 N pz
122 -2.111902 5 C s 192 2.036240 7 Cl s
157 2.001092 6 Cl s 69 1.976635 3 O px
Vector 102 Occ=0.000000D+00 E= 5.406872D-01
MO Center= -1.1D-01, 3.0D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 25.609403 5 C s 123 -13.679028 5 C px
157 -12.827917 6 Cl s 192 -12.812116 7 Cl s
41 -9.639211 2 N s 227 7.970428 8 Cl s
95 -6.528985 4 O s 194 3.067230 7 Cl py
98 2.853062 4 O pz 160 -2.781946 6 Cl pz
Vector 103 Occ=0.000000D+00 E= 5.448844D-01
MO Center= 1.2D-01, 4.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.781896 6 Cl s 192 -5.807064 7 Cl s
124 4.052550 5 C py 125 2.714947 5 C pz
120 1.683431 5 C py 155 1.313309 6 Cl py
160 1.308116 6 Cl pz 194 1.291801 7 Cl py
191 1.231859 7 Cl pz 121 1.131886 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.948635D-01
MO Center= 5.9D-01, -1.1D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.157825 5 C s 41 -11.643001 2 N s
157 -6.423444 6 Cl s 192 -6.425145 7 Cl s
98 3.900264 4 O pz 68 3.692990 3 O s
96 -3.461808 4 O px 123 -3.442533 5 C px
97 -1.909922 4 O py 42 -1.894584 2 N px
Vector 105 Occ=0.000000D+00 E= 6.393426D-01
MO Center= 3.8D-01, 4.9D-01, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.109604 7 Cl px 225 -1.051058 8 Cl py
154 -0.881836 6 Cl px 193 -0.795787 7 Cl px
155 0.753748 6 Cl py 229 0.738704 8 Cl py
226 -0.706082 8 Cl pz 158 0.654000 6 Cl px
159 -0.504168 6 Cl py 230 0.496563 8 Cl pz
Vector 106 Occ=0.000000D+00 E= 6.481439D-01
MO Center= -1.2D-01, 4.2D-01, -6.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.748801 6 Cl s 192 -3.739851 7 Cl s
190 1.068331 7 Cl py 120 1.050960 5 C py
124 1.017316 5 C py 194 0.969067 7 Cl py
154 0.865201 6 Cl px 160 0.842392 6 Cl pz
156 0.775022 6 Cl pz 121 0.705463 5 C pz
Vector 107 Occ=0.000000D+00 E= 6.676278D-01
MO Center= 4.7D-01, 4.5D-01, -8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 21.169626 5 C s 157 -11.693901 6 Cl s
192 -11.699930 7 Cl s 123 -9.125614 5 C px
227 6.854830 8 Cl s 41 -6.507060 2 N s
194 2.741258 7 Cl py 98 2.682430 4 O pz
95 -2.381576 4 O s 160 -2.214845 6 Cl pz
Vector 108 Occ=0.000000D+00 E= 6.989594D-01
MO Center= -2.4D-02, 3.5D-01, -5.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.492778 5 C s 123 -8.847196 5 C px
227 8.189502 8 Cl s 41 -6.314898 2 N s
157 -6.034696 6 Cl s 192 -6.029641 7 Cl s
125 2.994877 5 C pz 98 1.766017 4 O pz
194 1.568798 7 Cl py 228 -1.536231 8 Cl px
Vector 109 Occ=0.000000D+00 E= 7.266942D-01
MO Center= -6.6D-01, -6.6D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 3.330401 6 Cl s 192 -3.342579 7 Cl s
124 2.736474 5 C py 125 1.839385 5 C pz
39 1.634710 2 N py 40 1.092062 2 N pz
43 -1.047711 2 N py 158 0.725840 6 Cl px
44 -0.703087 2 N pz 35 -0.619520 2 N py
Vector 110 Occ=0.000000D+00 E= 7.354439D-01
MO Center= 4.9D-01, -9.1D-02, -1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.266346 8 Cl s 123 -8.618998 5 C px
157 -4.579006 6 Cl s 192 -4.587088 7 Cl s
118 -2.899011 5 C s 14 -2.450246 1 O s
40 2.016922 2 N pz 228 -1.794332 8 Cl px
68 1.595331 3 O s 95 1.565717 4 O s
Vector 111 Occ=0.000000D+00 E= 8.161095D-01
MO Center= 2.1D-01, 1.1D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.569044 5 C py 121 1.728390 5 C pz
141 1.170437 6 Cl s 176 -1.169716 7 Cl s
124 -0.764861 5 C py 191 -0.689872 7 Cl pz
225 -0.688942 8 Cl py 155 -0.637806 6 Cl py
116 -0.607415 5 C py 157 -0.590189 6 Cl s
Vector 112 Occ=0.000000D+00 E= 8.351508D-01
MO Center= -7.8D-01, -4.4D-01, 9.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.818644 2 N s 68 -5.390141 3 O s
123 4.703949 5 C px 227 -4.311630 8 Cl s
122 -3.161783 5 C s 38 -3.022853 2 N px
125 -2.430355 5 C pz 14 -2.213839 1 O s
192 2.031369 7 Cl s 157 1.985955 6 Cl s
Vector 113 Occ=0.000000D+00 E= 8.611616D-01
MO Center= -6.8D-01, -6.9D-01, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.030445 6 Cl s 192 -4.047081 7 Cl s
124 2.332460 5 C py 125 1.549314 5 C pz
194 0.930049 7 Cl py 120 0.816340 5 C py
160 0.765951 6 Cl pz 97 -0.657065 4 O py
190 0.646784 7 Cl py 158 0.620578 6 Cl px
Vector 114 Occ=0.000000D+00 E= 8.771519D-01
MO Center= -5.0D-01, -4.7D-01, 8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.343548 5 C s 41 -9.781658 2 N s
157 -6.933296 6 Cl s 192 -6.921919 7 Cl s
123 -5.825039 5 C px 37 4.036327 2 N s
44 3.173595 2 N pz 95 3.137219 4 O s
118 -2.927502 5 C s 42 -2.402783 2 N px
Vector 115 Occ=0.000000D+00 E= 9.020836D-01
MO Center= -2.0D-01, -1.1D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.995050 5 C s 95 -8.155672 4 O s
157 -7.516248 6 Cl s 192 -7.507230 7 Cl s
123 -4.840484 5 C px 121 4.500014 5 C pz
118 3.865663 5 C s 120 -3.119690 5 C py
68 3.009746 3 O s 91 -2.668485 4 O s
Vector 116 Occ=0.000000D+00 E= 9.097156D-01
MO Center= 1.9D-01, -3.5D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.638532 5 C s 118 -4.719187 5 C s
123 -4.497994 5 C px 37 4.346093 2 N s
10 -3.730966 1 O s 157 -3.538707 6 Cl s
192 -3.541829 7 Cl s 14 -3.495424 1 O s
119 -3.286236 5 C px 40 3.162312 2 N pz
Vector 117 Occ=0.000000D+00 E= 9.525110D-01
MO Center= -5.4D-01, -8.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.057671 5 C s 95 -5.469773 4 O s
157 -2.968506 6 Cl s 192 -2.974986 7 Cl s
38 2.564908 2 N px 14 2.019933 1 O s
123 -2.004909 5 C px 64 1.953187 3 O s
37 -1.823490 2 N s 227 -1.806916 8 Cl s
Vector 118 Occ=0.000000D+00 E= 9.732936D-01
MO Center= 1.3D-01, -4.8D-01, 6.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 16.019051 5 C s 157 -5.786517 6 Cl s
192 -5.776687 7 Cl s 41 -3.308134 2 N s
123 -3.224702 5 C px 227 -1.974368 8 Cl s
95 -1.688327 4 O s 194 1.376472 7 Cl py
14 1.345521 1 O s 119 1.301951 5 C px
Vector 119 Occ=0.000000D+00 E= 9.979429D-01
MO Center= -1.1D+00, -8.2D-01, 1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.446998 5 C py 157 1.396516 6 Cl s
192 -1.402073 7 Cl s 66 -1.117065 3 O py
12 1.063663 1 O py 125 0.969931 5 C pz
70 0.819011 3 O py 67 -0.750037 3 O pz
16 -0.740483 1 O py 13 0.717614 1 O pz
Vector 120 Occ=0.000000D+00 E= 1.014178D+00
MO Center= 1.3D-02, -4.7D-01, 7.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.043720 5 C py 125 1.376820 5 C pz
97 -1.320742 4 O py 157 1.215959 6 Cl s
192 -1.165797 7 Cl s 98 -0.871202 4 O pz
120 0.698853 5 C py 131 0.629551 5 C d -2
93 0.559241 4 O py 121 0.456661 5 C pz
Vector 121 Occ=0.000000D+00 E= 1.025256D+00
MO Center= 1.1D-01, -2.1D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.272240 2 N s 122 -3.231284 5 C s
14 -2.882607 1 O s 95 2.656218 4 O s
192 2.226121 7 Cl s 157 2.209275 6 Cl s
98 1.948561 4 O pz 10 -1.874542 1 O s
96 -1.704303 4 O px 41 -1.633089 2 N s
Vector 122 Occ=0.000000D+00 E= 1.053513D+00
MO Center= -2.7D-01, -6.7D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.235290 2 N py 12 1.157016 1 O py
16 -1.044189 1 O py 192 -0.979944 7 Cl s
157 0.951334 6 Cl s 44 0.823074 2 N pz
13 0.768482 1 O pz 17 -0.705090 1 O pz
141 -0.651976 6 Cl s 176 0.654702 7 Cl s
Vector 123 Occ=0.000000D+00 E= 1.055920D+00
MO Center= -4.8D-01, -4.5D-01, 8.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.903788 5 C s 68 -6.676251 3 O s
37 5.665425 2 N s 157 -5.668794 6 Cl s
192 -5.676146 7 Cl s 118 4.425524 5 C s
95 -4.374231 4 O s 64 -3.786475 3 O s
123 -3.614672 5 C px 42 -3.377822 2 N px
Vector 124 Occ=0.000000D+00 E= 1.078775D+00
MO Center= -6.8D-01, -8.6D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.171440 3 O s 37 6.120704 2 N s
41 5.975617 2 N s 95 -5.805281 4 O s
118 4.693632 5 C s 38 -2.573116 2 N px
44 -2.550533 2 N pz 64 -2.247083 3 O s
65 -2.166770 3 O px 11 1.738434 1 O px
Vector 125 Occ=0.000000D+00 E= 1.085757D+00
MO Center= -6.2D-01, -5.2D-01, 8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.740375 5 C s 14 2.545476 1 O s
68 -1.861548 3 O s 192 -1.843490 7 Cl s
44 -1.717266 2 N pz 39 1.644067 2 N py
13 -1.319168 1 O pz 10 1.258857 1 O s
38 -1.058155 2 N px 123 -1.023799 5 C px
Vector 126 Occ=0.000000D+00 E= 1.086319D+00
MO Center= -5.4D-01, -5.8D-01, 1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.563718 5 C s 14 9.761736 1 O s
68 -7.001958 3 O s 157 -5.576428 6 Cl s
192 -5.350524 7 Cl s 40 -4.945034 2 N pz
10 4.828835 1 O s 123 -4.617284 5 C px
38 -4.462009 2 N px 39 4.019972 2 N py
Vector 127 Occ=0.000000D+00 E= 1.106766D+00
MO Center= -6.3D-01, 1.7D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.648292 7 Cl s 157 2.617973 6 Cl s
141 -1.714511 6 Cl s 176 1.721741 7 Cl s
140 1.471764 6 Cl s 175 -1.473595 7 Cl s
194 1.213909 7 Cl py 160 1.001898 6 Cl pz
124 0.815780 5 C py 190 -0.719327 7 Cl py
Vector 128 Occ=0.000000D+00 E= 1.130759D+00
MO Center= -3.6D-01, -2.7D-01, 5.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.497238 5 C s 95 -4.683052 4 O s
157 -4.460256 6 Cl s 192 -4.455933 7 Cl s
118 4.279414 5 C s 37 3.937076 2 N s
121 2.739446 5 C pz 91 -2.638909 4 O s
227 -2.514089 8 Cl s 41 2.333449 2 N s
Vector 129 Occ=0.000000D+00 E= 1.155769D+00
MO Center= -7.0D-01, -4.1D-01, 8.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.819916 8 Cl s 42 5.400523 2 N px
95 -5.198076 4 O s 123 -5.110930 5 C px
14 -4.578022 1 O s 118 4.402511 5 C s
122 -3.275826 5 C s 68 3.017900 3 O s
37 2.289117 2 N s 211 -2.122927 8 Cl s
Vector 130 Occ=0.000000D+00 E= 1.186810D+00
MO Center= 1.3D-01, -7.0D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.738599 5 C py 157 2.495295 6 Cl s
192 -2.463152 7 Cl s 125 1.838054 5 C pz
93 1.779011 4 O py 97 -1.667101 4 O py
94 1.192137 4 O pz 43 1.165938 2 N py
98 -1.124560 4 O pz 44 0.784149 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.203604D+00
MO Center= 9.1D-02, 5.4D-02, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.088534 5 C px 227 -6.158281 8 Cl s
122 -5.514603 5 C s 118 -4.849538 5 C s
157 4.485269 6 Cl s 192 4.497928 7 Cl s
95 2.979874 4 O s 41 2.272287 2 N s
141 2.170411 6 Cl s 176 2.167222 7 Cl s
Vector 132 Occ=0.000000D+00 E= 1.229851D+00
MO Center= 1.1D+00, -1.9D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.938970 5 C s 41 -6.559737 2 N s
157 -5.563741 6 Cl s 192 -5.560228 7 Cl s
211 -4.532081 8 Cl s 123 -4.258812 5 C px
227 3.047425 8 Cl s 119 2.444893 5 C px
38 2.412023 2 N px 118 2.241105 5 C s
Vector 133 Occ=0.000000D+00 E= 1.259652D+00
MO Center= -6.8D-02, 2.5D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.199387 6 Cl s 176 -4.190191 7 Cl s
120 4.114010 5 C py 121 2.771592 5 C pz
192 2.563151 7 Cl s 157 -2.547669 6 Cl s
124 -2.064921 5 C py 190 1.532952 7 Cl py
125 -1.393601 5 C pz 140 -1.291997 6 Cl s
Vector 134 Occ=0.000000D+00 E= 1.281994D+00
MO Center= 2.8D-01, -3.9D-02, -2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.284252 5 C s 211 3.727002 8 Cl s
95 -3.054084 4 O s 119 -2.600733 5 C px
121 2.544647 5 C pz 157 -2.539876 6 Cl s
192 -2.546704 7 Cl s 38 2.387227 2 N px
91 -2.155473 4 O s 118 -1.968465 5 C s
Vector 135 Occ=0.000000D+00 E= 1.308154D+00
MO Center= 2.9D-02, -5.4D-02, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.811175 5 C s 157 -7.029223 6 Cl s
192 -7.029395 7 Cl s 14 6.443456 1 O s
41 -6.193524 2 N s 123 -5.054110 5 C px
68 -4.527809 3 O s 119 -3.835640 5 C px
141 -3.732734 6 Cl s 176 -3.741086 7 Cl s
Vector 136 Occ=0.000000D+00 E= 1.377824D+00
MO Center= -1.8D-01, -7.4D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.799597 5 C s 37 -3.923390 2 N s
118 3.608705 5 C s 121 2.884818 5 C pz
157 -2.569476 6 Cl s 192 -2.574339 7 Cl s
40 2.246105 2 N pz 120 -2.173885 5 C py
98 2.145779 4 O pz 91 -1.782862 4 O s
Vector 137 Occ=0.000000D+00 E= 1.444195D+00
MO Center= -1.2D+00, -9.1D-01, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.581971 3 O d 0 157 -0.533641 6 Cl s
23 0.518664 1 O d -2 192 0.471620 7 Cl s
120 0.369404 5 C py 26 -0.363232 1 O d 1
81 0.293688 3 O d 2 78 0.290775 3 O d -1
176 -0.288370 7 Cl s 141 0.277966 6 Cl s
Vector 138 Occ=0.000000D+00 E= 1.464272D+00
MO Center= -5.1D-01, -4.2D-01, 7.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.900036 5 C s 157 -3.776249 6 Cl s
192 -3.783287 7 Cl s 41 -3.707020 2 N s
123 -2.817216 5 C px 10 1.848316 1 O s
119 -1.685574 5 C px 37 -1.595648 2 N s
68 1.134101 3 O s 211 1.032620 8 Cl s
Vector 139 Occ=0.000000D+00 E= 1.488449D+00
MO Center= -1.3D+00, -9.9D-01, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -6.796276 5 C s 41 6.465009 2 N s
68 -5.160208 3 O s 14 -4.509138 1 O s
64 4.456804 3 O s 10 4.201564 1 O s
37 -4.007981 2 N s 95 3.191567 4 O s
157 2.026474 6 Cl s 192 2.033182 7 Cl s
Vector 140 Occ=0.000000D+00 E= 1.503479D+00
MO Center= -5.9D-01, -7.9D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.375834 5 C py 157 1.264235 6 Cl s
192 -1.222680 7 Cl s 141 1.108462 6 Cl s
176 -1.104915 7 Cl s 124 1.017645 5 C py
121 0.918862 5 C pz 125 0.681935 5 C pz
190 0.599362 7 Cl py 97 -0.582106 4 O py
Vector 141 Occ=0.000000D+00 E= 1.601986D+00
MO Center= -4.8D-01, -8.7D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.779226 3 O s 95 -4.357889 4 O s
14 -3.704878 1 O s 123 -3.291546 5 C px
42 3.170167 2 N px 227 2.647198 8 Cl s
122 2.499033 5 C s 91 2.271264 4 O s
157 -1.920513 6 Cl s 192 -1.921969 7 Cl s
Vector 142 Occ=0.000000D+00 E= 1.625170D+00
MO Center= -8.7D-01, -7.5D-01, 1.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.510595 1 O s 122 6.928425 5 C s
68 -6.637952 3 O s 95 -5.741196 4 O s
44 -3.644405 2 N pz 64 2.920500 3 O s
43 2.837898 2 N py 157 -2.637411 6 Cl s
192 -2.643103 7 Cl s 42 -1.911943 2 N px
Vector 143 Occ=0.000000D+00 E= 1.698907D+00
MO Center= -6.7D-01, -8.2D-01, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.072249 3 O s 10 3.773883 1 O s
68 3.434213 3 O s 41 -2.949602 2 N s
40 -2.621277 2 N pz 38 -2.461096 2 N px
39 2.263482 2 N py 122 2.058784 5 C s
14 -1.871372 1 O s 44 1.707961 2 N pz
Vector 144 Occ=0.000000D+00 E= 1.722046D+00
MO Center= -4.9D-01, -5.7D-01, 1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.967232 1 O s 122 -3.616444 5 C s
64 -3.346480 3 O s 38 -3.204187 2 N px
40 -3.209100 2 N pz 39 2.811893 2 N py
37 -1.689889 2 N s 157 1.612749 6 Cl s
192 1.612011 7 Cl s 91 1.566712 4 O s
Vector 145 Occ=0.000000D+00 E= 1.796495D+00
MO Center= -5.2D-01, -8.1D-01, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.917270 5 C s 91 -4.274037 4 O s
118 3.903141 5 C s 95 -3.299773 4 O s
37 -3.080181 2 N s 38 2.764006 2 N px
157 -2.730405 6 Cl s 192 -2.734582 7 Cl s
14 2.570144 1 O s 121 2.226026 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.817701D+00
MO Center= 6.1D-02, -5.1D-01, 7.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.058642 4 O py 120 -1.061685 5 C py
94 0.721904 4 O pz 121 -0.682707 5 C pz
124 0.660808 5 C py 133 -0.644242 5 C d 0
39 -0.572857 2 N py 192 -0.519371 7 Cl s
108 -0.489476 4 O d 2 104 -0.483510 4 O d -2
Vector 147 Occ=0.000000D+00 E= 1.827085D+00
MO Center= -4.9D-01, -8.0D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.237308 5 C s 37 3.993364 2 N s
41 -3.561929 2 N s 157 -2.459584 6 Cl s
192 -2.433475 7 Cl s 10 -1.978304 1 O s
123 -1.843568 5 C px 14 1.631756 1 O s
64 -1.478035 3 O s 42 -1.344885 2 N px
Vector 148 Occ=0.000000D+00 E= 1.855023D+00
MO Center= -3.0D-01, -5.1D-01, 8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.023543 5 C py 192 -0.970518 7 Cl s
157 0.953574 6 Cl s 39 0.759776 2 N py
106 -0.700486 4 O d 0 125 0.696870 5 C pz
133 -0.638434 5 C d 0 40 0.521057 2 N pz
135 -0.488048 5 C d 2 66 -0.480786 3 O py
Vector 149 Occ=0.000000D+00 E= 2.052135D+00
MO Center= -7.5D-01, -8.9D-01, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.634475 2 N d 0 12 0.606619 1 O py
39 -0.600540 2 N py 50 0.581084 2 N d -2
124 -0.518350 5 C py 25 -0.495612 1 O d 0
79 0.491551 3 O d 0 157 -0.481665 6 Cl s
192 0.477917 7 Cl s 27 -0.465413 1 O d 2
Vector 150 Occ=0.000000D+00 E= 2.150247D+00
MO Center= 3.9D-01, -4.0D-01, 4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.099229 5 C s 95 -2.738548 4 O s
94 2.601341 4 O pz 118 2.558357 5 C s
41 2.465120 2 N s 121 1.915250 5 C pz
157 -1.888751 6 Cl s 192 -1.886819 7 Cl s
38 -1.607708 2 N px 93 -1.602701 4 O py
Vector 151 Occ=0.000000D+00 E= 2.227421D+00
MO Center= 1.1D+00, 3.4D-01, -8.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.360024 8 Cl py 219 1.251450 8 Cl py
225 0.926241 8 Cl py 223 -0.911885 8 Cl pz
220 0.839070 8 Cl pz 151 -0.776541 6 Cl px
186 0.728969 7 Cl px 148 0.688843 6 Cl px
183 -0.656406 7 Cl px 226 0.621049 8 Cl pz
Vector 152 Occ=0.000000D+00 E= 2.228418D+00
MO Center= -4.4D-01, 4.7D-01, -5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.320528 6 Cl py 149 -1.192372 6 Cl py
188 1.045890 7 Cl pz 185 -0.954868 7 Cl pz
155 -0.872561 6 Cl py 186 0.799098 7 Cl px
183 -0.749049 7 Cl px 191 -0.697766 7 Cl pz
189 -0.601586 7 Cl px 159 0.501778 6 Cl py
Vector 153 Occ=0.000000D+00 E= 2.242225D+00
MO Center= 4.1D-01, 2.2D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.279572 5 C s 41 -3.058163 2 N s
37 2.833052 2 N s 91 -2.786951 4 O s
157 -2.498727 6 Cl s 192 -2.501365 7 Cl s
227 -2.061263 8 Cl s 68 1.739871 3 O s
38 1.631716 2 N px 92 1.518181 4 O px
Vector 154 Occ=0.000000D+00 E= 2.254701D+00
MO Center= -6.3D-01, -4.8D-01, 9.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.754762 2 N d 0 54 0.754815 2 N d 2
25 0.684784 1 O d 0 53 -0.655456 2 N d 1
50 0.651756 2 N d -2 77 0.647253 3 O d -2
66 0.617767 3 O py 12 -0.565981 1 O py
80 -0.496785 3 O d 1 67 0.412830 3 O pz
Vector 155 Occ=0.000000D+00 E= 2.261813D+00
MO Center= 4.8D-01, 1.4D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.927882 4 O s 37 -1.999170 2 N s
122 -1.921110 5 C s 95 1.425986 4 O s
118 -1.264359 5 C s 92 -1.104022 4 O px
14 -1.036494 1 O s 223 -1.000874 8 Cl pz
38 -0.970616 2 N px 41 0.943082 2 N s
Vector 156 Occ=0.000000D+00 E= 2.267358D+00
MO Center= 2.7D-01, 2.1D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.868629 5 C s 157 -3.828084 6 Cl s
192 -3.829618 7 Cl s 91 -3.394057 4 O s
37 2.816209 2 N s 123 -2.589172 5 C px
95 -1.983437 4 O s 118 1.742565 5 C s
92 1.346369 4 O px 121 1.350330 5 C pz
Vector 157 Occ=0.000000D+00 E= 2.280996D+00
MO Center= 6.0D-01, 4.3D-01, -8.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.726724 6 Cl px 222 -0.692063 8 Cl py
186 -0.672604 7 Cl px 148 -0.652075 6 Cl px
219 0.635865 8 Cl py 183 0.607983 7 Cl px
223 -0.464386 8 Cl pz 220 0.426686 8 Cl pz
231 0.361088 8 Cl d -2 165 0.357060 6 Cl d 2
Vector 158 Occ=0.000000D+00 E= 2.307209D+00
MO Center= -2.1D-01, 4.0D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.160377 5 C s 37 2.667392 2 N s
227 -2.506964 8 Cl s 91 -2.061059 4 O s
123 1.819401 5 C px 64 -1.638668 3 O s
118 1.120403 5 C s 125 -0.958847 5 C pz
186 0.847858 7 Cl px 10 -0.835404 1 O s
Vector 159 Occ=0.000000D+00 E= 2.345690D+00
MO Center= 7.0D-01, 4.4D-01, -8.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.603619 8 Cl d 0 199 0.427443 7 Cl d 1
238 -0.400242 8 Cl d 0 164 -0.389681 6 Cl d 1
192 -0.351512 7 Cl s 235 0.346403 8 Cl d 2
157 0.343272 6 Cl s 196 0.294769 7 Cl d -2
232 0.286011 8 Cl d -1 153 0.275810 6 Cl pz
Vector 160 Occ=0.000000D+00 E= 2.350534D+00
MO Center= -2.7D-01, 5.9D-01, -8.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.965912 6 Cl pz 187 0.925305 7 Cl py
150 -0.771259 6 Cl pz 120 0.760154 5 C py
184 -0.725773 7 Cl py 121 0.513874 5 C pz
141 0.494953 6 Cl s 176 -0.494822 7 Cl s
161 0.454334 6 Cl d -2 156 -0.433007 6 Cl pz
Vector 161 Occ=0.000000D+00 E= 2.355520D+00
MO Center= 1.1D+00, 2.9D-01, -7.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.553617 5 C s 123 -1.522201 5 C px
157 -1.506872 6 Cl s 192 -1.508435 7 Cl s
64 -1.317440 3 O s 37 1.114208 2 N s
227 0.827255 8 Cl s 232 -0.705213 8 Cl d -1
65 -0.670009 3 O px 38 -0.656085 2 N px
Vector 162 Occ=0.000000D+00 E= 2.367653D+00
MO Center= 2.9D-01, 3.7D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.488273 5 C s 38 -1.147364 2 N px
227 -1.121494 8 Cl s 64 -1.075203 3 O s
94 0.911315 4 O pz 95 -0.859996 4 O s
188 -0.816620 7 Cl pz 118 0.758676 5 C s
152 0.762030 6 Cl py 10 0.699236 1 O s
Vector 163 Occ=0.000000D+00 E= 2.370447D+00
MO Center= -9.1D-02, 5.2D-01, -7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.109024 6 Cl pz 157 -1.056908 6 Cl s
187 1.057154 7 Cl py 192 1.046634 7 Cl s
150 -0.853816 6 Cl pz 184 -0.779525 7 Cl py
124 -0.760236 5 C py 120 0.641966 5 C py
141 0.555730 6 Cl s 176 -0.554947 7 Cl s
Vector 164 Occ=0.000000D+00 E= 2.382407D+00
MO Center= 1.7D-02, 1.2D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.534567 5 C s 37 -2.270798 2 N s
64 2.159771 3 O s 41 -2.104684 2 N s
192 -1.881736 7 Cl s 157 -1.871246 6 Cl s
123 -1.568273 5 C px 10 1.475854 1 O s
38 1.438293 2 N px 95 -1.212324 4 O s
Vector 165 Occ=0.000000D+00 E= 2.409309D+00
MO Center= 2.8D-01, 3.3D-01, -5.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.086948 6 Cl s 192 -1.058146 7 Cl s
124 0.888649 5 C py 188 -0.768988 7 Cl pz
152 -0.732024 6 Cl py 151 -0.628773 6 Cl px
185 0.600732 7 Cl pz 125 0.595956 5 C pz
149 0.539851 6 Cl py 141 -0.491936 6 Cl s
Vector 166 Occ=0.000000D+00 E= 2.441745D+00
MO Center= -2.2D-01, 1.7D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.094328 5 C s 157 -6.656674 6 Cl s
192 -6.660110 7 Cl s 123 -5.722997 5 C px
41 -5.278963 2 N s 37 4.264193 2 N s
64 -2.939326 3 O s 227 2.451458 8 Cl s
95 -2.285975 4 O s 91 -1.838910 4 O s
Vector 167 Occ=0.000000D+00 E= 2.466022D+00
MO Center= 3.7D-01, 3.2D-01, -5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.846549 8 Cl s 123 -3.692463 5 C px
41 -2.902170 2 N s 91 -2.392664 4 O s
95 -1.745693 4 O s 125 1.686749 5 C pz
118 1.674470 5 C s 10 1.457909 1 O s
40 -1.259915 2 N pz 122 -1.150132 5 C s
Vector 168 Occ=0.000000D+00 E= 2.487396D+00
MO Center= -1.2D-01, 5.6D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.610821 5 C d 0 163 -0.589819 6 Cl d 0
151 -0.572841 6 Cl px 222 0.575229 8 Cl py
168 0.568185 6 Cl d 0 197 -0.555457 7 Cl d -1
202 0.549850 7 Cl d -1 186 0.502302 7 Cl px
124 -0.484063 5 C py 219 -0.449806 8 Cl py
Vector 169 Occ=0.000000D+00 E= 2.490958D+00
MO Center= -2.9D-01, -1.9D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.595155 5 C s 10 -3.681756 1 O s
68 3.423703 3 O s 64 2.868377 3 O s
38 2.677473 2 N px 41 -2.559675 2 N s
14 -2.412410 1 O s 157 -2.264392 6 Cl s
192 -2.264420 7 Cl s 40 2.021458 2 N pz
Vector 170 Occ=0.000000D+00 E= 2.511379D+00
MO Center= -4.5D-01, -3.4D-01, 6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.674075 2 N s 122 4.748588 5 C s
10 -4.424178 1 O s 64 -4.025051 3 O s
65 -2.405221 3 O px 13 2.272102 1 O pz
123 -1.975164 5 C px 118 1.787850 5 C s
157 -1.740167 6 Cl s 192 -1.739003 7 Cl s
Vector 171 Occ=0.000000D+00 E= 2.531377D+00
MO Center= 4.8D-01, 4.9D-01, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -0.528194 8 Cl d -2 165 0.499493 6 Cl d 2
189 0.481174 7 Cl px 236 0.444565 8 Cl d -2
154 -0.420223 6 Cl px 196 0.418390 7 Cl d -2
170 -0.408430 6 Cl d 2 225 -0.405038 8 Cl py
186 -0.389698 7 Cl px 234 0.363723 8 Cl d 1
Vector 172 Occ=0.000000D+00 E= 2.552666D+00
MO Center= 9.9D-01, 1.1D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.870438 2 N s 10 -2.819903 1 O s
227 -2.294566 8 Cl s 38 1.772318 2 N px
157 1.498640 6 Cl s 192 1.496596 7 Cl s
123 1.427786 5 C px 13 1.197356 1 O pz
122 -1.116642 5 C s 92 0.948854 4 O px
Vector 173 Occ=0.000000D+00 E= 2.560438D+00
MO Center= -1.8D-01, 6.0D-01, -8.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.713782 7 Cl s 157 1.705221 6 Cl s
124 0.760671 5 C py 190 0.734992 7 Cl py
167 0.561451 6 Cl d -1 155 0.553707 6 Cl py
162 -0.551730 6 Cl d -1 205 0.553876 7 Cl d 2
125 0.511336 5 C pz 200 -0.502903 7 Cl d 2
Vector 174 Occ=0.000000D+00 E= 2.570867D+00
MO Center= 7.5D-01, 2.4D-01, -5.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.091995 8 Cl s 37 2.999109 2 N s
10 -2.493041 1 O s 123 -2.378514 5 C px
157 -1.496292 6 Cl s 192 -1.492658 7 Cl s
14 -1.350212 1 O s 13 1.221521 1 O pz
40 1.059894 2 N pz 95 -1.044549 4 O s
Vector 175 Occ=0.000000D+00 E= 2.617685D+00
MO Center= -7.9D-01, -6.7D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.009942 5 C s 64 -4.498464 3 O s
10 3.649698 1 O s 68 -2.957171 3 O s
65 -2.900111 3 O px 38 -2.856410 2 N px
40 -2.788404 2 N pz 14 2.541150 1 O s
39 2.456114 2 N py 157 -2.122887 6 Cl s
Vector 176 Occ=0.000000D+00 E= 2.645022D+00
MO Center= 4.9D-01, 2.9D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.698488 5 C py 121 1.820655 5 C pz
141 1.582284 6 Cl s 176 -1.580476 7 Cl s
116 -0.772457 5 C py 187 0.723210 7 Cl py
151 0.642168 6 Cl px 112 0.582681 5 C py
119 0.556615 5 C px 157 0.539471 6 Cl s
Vector 177 Occ=0.000000D+00 E= 2.658994D+00
MO Center= -2.5D-01, 1.2D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.333366 5 C s 41 -2.877888 2 N s
157 -2.870090 6 Cl s 192 -2.866967 7 Cl s
118 2.557162 5 C s 64 -2.247290 3 O s
123 -2.105140 5 C px 121 1.859488 5 C pz
38 -1.667642 2 N px 91 -1.635255 4 O s
Vector 178 Occ=0.000000D+00 E= 2.701447D+00
MO Center= -6.2D-01, -4.7D-01, 8.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.734714 5 C s 227 -2.141795 8 Cl s
68 -1.734816 3 O s 37 -1.656889 2 N s
121 1.532290 5 C pz 10 1.490548 1 O s
42 -1.400322 2 N px 157 -1.383202 6 Cl s
192 -1.386538 7 Cl s 53 -1.345723 2 N d 1
Vector 179 Occ=0.000000D+00 E= 2.799267D+00
MO Center= 5.5D-03, 3.4D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.415301 5 C s 119 -3.819895 5 C px
211 2.395323 8 Cl s 157 -1.496452 6 Cl s
192 -1.497540 7 Cl s 121 1.403049 5 C pz
221 -1.334769 8 Cl px 227 -1.323470 8 Cl s
115 1.177001 5 C px 91 -1.071824 4 O s
Vector 180 Occ=0.000000D+00 E= 2.937291D+00
MO Center= 1.7D-01, 2.3D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.753972 5 C s 91 -3.509781 4 O s
37 2.430273 2 N s 141 -2.051042 6 Cl s
176 -2.050817 7 Cl s 94 1.767363 4 O pz
95 -1.737520 4 O s 64 -1.626891 3 O s
68 -1.485783 3 O s 187 1.413729 7 Cl py
Vector 181 Occ=0.000000D+00 E= 3.259534D+00
MO Center= 2.0D-01, 2.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.825031 6 Cl s 176 -2.796330 7 Cl s
120 2.438833 5 C py 187 1.933859 7 Cl py
121 1.752956 5 C pz 153 1.501609 6 Cl pz
116 1.439245 5 C py 151 1.333721 6 Cl px
117 1.036890 5 C pz 131 -0.915709 5 C d -2
Vector 182 Occ=0.000000D+00 E= 3.260249D+00
MO Center= 4.5D-01, 2.4D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.622442 5 C s 91 -4.551952 4 O s
121 3.108695 5 C pz 95 -2.980162 4 O s
227 -2.163890 8 Cl s 94 2.032166 4 O pz
120 -2.006118 5 C py 211 1.950090 8 Cl s
117 1.896615 5 C pz 118 1.830036 5 C s
Vector 183 Occ=0.000000D+00 E= 3.335062D+00
MO Center= 3.9D-01, 2.0D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.358458 5 C px 211 -3.086815 8 Cl s
141 2.137399 6 Cl s 176 2.135618 7 Cl s
221 2.075118 8 Cl px 122 -1.773379 5 C s
115 1.640889 5 C px 187 -1.499233 7 Cl py
153 1.206430 6 Cl pz 91 -1.171506 4 O s
Vector 184 Occ=0.000000D+00 E= 3.407933D+00
MO Center= 3.0D-01, 1.6D-01, -3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.884932 5 C d 0 128 -0.779309 5 C d 0
131 -0.727799 5 C d -2 126 0.677578 5 C d -2
132 0.507326 5 C d -1 127 -0.452317 5 C d -1
93 -0.369052 4 O py 222 0.299876 8 Cl py
168 0.294341 6 Cl d 0 134 0.281083 5 C d 1
Vector 185 Occ=0.000000D+00 E= 3.450093D+00
MO Center= 2.8D-01, 1.9D-01, -3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.919495 1 O s 129 0.881982 5 C d 1
134 -0.760240 5 C d 1 131 -0.741324 5 C d -2
40 -0.700091 2 N pz 119 0.701778 5 C px
38 -0.686980 2 N px 91 -0.667515 4 O s
126 0.666547 5 C d -2 39 0.610819 2 N py
Vector 186 Occ=0.000000D+00 E= 3.475588D+00
MO Center= 2.4D-01, 2.0D-01, -3.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.593471 5 C d -2 130 0.577935 5 C d 2
129 -0.549696 5 C d 1 128 0.516108 5 C d 0
135 -0.461183 5 C d 2 133 -0.447260 5 C d 0
116 -0.432158 5 C py 131 -0.422085 5 C d -2
134 0.411916 5 C d 1 184 0.335875 7 Cl py
Vector 187 Occ=0.000000D+00 E= 3.522169D+00
MO Center= 3.7D-01, 1.4D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.667127 5 C s 41 -1.178252 2 N s
135 -0.986735 5 C d 2 130 0.968066 5 C d 2
119 -0.959229 5 C px 132 0.672317 5 C d -1
92 0.655546 4 O px 38 0.642577 2 N px
211 0.621889 8 Cl s 94 -0.592362 4 O pz
Vector 188 Occ=0.000000D+00 E= 3.619308D+00
MO Center= 3.7D-01, -6.2D-02, -2.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.804227 4 O s 94 -1.652489 4 O pz
117 -1.530526 5 C pz 41 -1.355516 2 N s
93 1.152485 4 O py 116 1.024906 5 C py
95 0.979971 4 O s 37 -0.970993 2 N s
127 0.874993 5 C d -1 118 -0.854424 5 C s
Vector 189 Occ=0.000000D+00 E= 3.677792D+00
MO Center= -7.7D-01, -8.5D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.364123 2 N py 31 -1.024071 2 N py
36 0.915960 2 N pz 124 -0.892129 5 C py
192 0.739943 7 Cl s 157 -0.729869 6 Cl s
32 -0.687698 2 N pz 39 -0.671186 2 N py
125 -0.599621 5 C pz 40 -0.450710 2 N pz
Vector 190 Occ=0.000000D+00 E= 4.143088D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.275073 5 C s 91 -1.999856 4 O s
34 1.756298 2 N px 64 1.575430 3 O s
92 1.459859 4 O px 96 -1.171430 4 O px
227 -1.093908 8 Cl s 30 -1.034456 2 N px
36 -1.007266 2 N pz 123 0.938942 5 C px
Vector 191 Occ=0.000000D+00 E= 4.345377D+00
MO Center= -9.4D-01, -9.7D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.127636 5 C s 157 -1.903753 6 Cl s
192 -1.906082 7 Cl s 123 -1.618002 5 C px
36 -1.539531 2 N pz 10 1.457166 1 O s
64 -1.445993 3 O s 14 1.341917 1 O s
68 -1.348092 3 O s 35 1.280997 2 N py
Vector 192 Occ=0.000000D+00 E= 4.604781D+00
MO Center= -8.2D-01, -9.0D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.308232 2 N s 10 -1.383250 1 O s
95 1.331650 4 O s 227 -1.266195 8 Cl s
64 -1.149987 3 O s 123 1.068571 5 C px
51 -0.953970 2 N d -1 41 -0.845293 2 N s
42 -0.788558 2 N px 46 0.739166 2 N d -1
Vector 193 Occ=0.000000D+00 E= 4.615059D+00
MO Center= -8.0D-01, -9.0D-01, 1.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.831611 2 N d 0 52 -0.687873 2 N d 0
49 0.544392 2 N d 2 54 -0.490965 2 N d 2
8 0.415883 1 O py 120 -0.379241 5 C py
46 0.369308 2 N d -1 141 -0.315244 6 Cl s
176 0.316806 7 Cl s 4 -0.298789 1 O py
Vector 194 Occ=0.000000D+00 E= 4.652338D+00
MO Center= -8.5D-01, -8.9D-01, 1.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.884951 2 N d -2 50 -0.675839 2 N d -2
48 -0.548548 2 N d 1 53 0.439331 2 N d 1
157 -0.389142 6 Cl s 192 0.389543 7 Cl s
120 -0.350016 5 C py 62 -0.338923 3 O py
47 -0.269129 2 N d 0 93 0.262240 4 O py
Vector 195 Occ=0.000000D+00 E= 4.821698D+00
MO Center= -8.9D-01, -9.6D-01, 1.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.643875 5 C s 14 1.304029 1 O s
227 -1.269558 8 Cl s 10 -1.256801 1 O s
68 -1.184320 3 O s 64 1.036588 3 O s
157 -1.025851 6 Cl s 192 -1.026597 7 Cl s
95 -0.983227 4 O s 52 0.816106 2 N d 0
Vector 196 Occ=0.000000D+00 E= 4.902289D+00
MO Center= -7.3D-01, -8.6D-01, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.709294 2 N s 41 -1.360298 2 N s
91 -1.327159 4 O s 92 1.278814 4 O px
122 1.252469 5 C s 68 0.966675 3 O s
53 0.940867 2 N d 1 38 0.884459 2 N px
95 -0.829593 4 O s 48 -0.748457 2 N d 1
Vector 197 Occ=0.000000D+00 E= 4.946459D+00
MO Center= -8.6D-01, -8.2D-01, 1.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.938609 5 C py 62 0.846361 3 O py
157 0.801879 6 Cl s 192 -0.803662 7 Cl s
8 0.702947 1 O py 58 -0.682793 3 O py
89 -0.662200 4 O py 66 -0.628492 3 O py
125 0.630250 5 C pz 63 0.568953 3 O pz
Vector 198 Occ=0.000000D+00 E= 4.965395D+00
MO Center= -8.8D-01, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.989751 1 O py 4 -0.808156 1 O py
157 -0.770682 6 Cl s 192 0.767270 7 Cl s
9 0.665613 1 O pz 12 -0.654018 1 O py
62 -0.646350 3 O py 124 -0.599709 5 C py
5 -0.543316 1 O pz 58 0.532228 3 O py
Vector 199 Occ=0.000000D+00 E= 5.015957D+00
MO Center= -1.2D-01, -5.9D-01, 9.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.309970 5 C py 89 -1.159908 4 O py
157 1.125219 6 Cl s 192 -1.127892 7 Cl s
93 0.967365 4 O py 85 0.894981 4 O py
125 0.879916 5 C pz 90 -0.778662 4 O pz
97 -0.738423 4 O py 62 -0.646952 3 O py
Vector 200 Occ=0.000000D+00 E= 5.125689D+00
MO Center= -4.9D-01, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.599822 3 O s 122 1.425754 5 C s
7 1.339680 1 O px 38 1.111421 2 N px
10 -0.995080 1 O s 3 -0.933088 1 O px
54 -0.817800 2 N d 2 52 0.751684 2 N d 0
39 -0.690392 2 N py 40 0.690053 2 N pz
Vector 201 Occ=0.000000D+00 E= 5.140912D+00
MO Center= -1.3D+00, -5.7D-01, 1.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.196192 5 C s 42 -1.931676 2 N px
157 -1.891044 6 Cl s 192 -1.890052 7 Cl s
227 -1.588827 8 Cl s 41 -1.431224 2 N s
68 -1.343118 3 O s 63 -1.135688 3 O pz
10 1.112799 1 O s 14 1.003577 1 O s
Vector 202 Occ=0.000000D+00 E= 5.275185D+00
MO Center= -2.8D-04, -7.1D-01, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.226285 5 C s 41 -1.671438 2 N s
91 1.654493 4 O s 157 -1.586924 6 Cl s
192 -1.586820 7 Cl s 64 -1.445576 3 O s
88 -1.286488 4 O px 37 1.115744 2 N s
38 -1.109271 2 N px 53 -1.063933 2 N d 1
Vector 203 Occ=0.000000D+00 E= 5.579680D+00
MO Center= 1.3D-01, -5.9D-01, 8.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.379179 4 O pz 95 1.032077 4 O s
10 -0.953430 1 O s 86 -0.933693 4 O pz
41 -0.865040 2 N s 53 -0.833242 2 N d 1
89 -0.791979 4 O py 40 0.701407 2 N pz
88 -0.653083 4 O px 117 0.560236 5 C pz
Vector 204 Occ=0.000000D+00 E= 5.895467D+00
MO Center= -1.0D+00, -9.1D-01, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.050323 2 N s 122 2.696156 5 C s
10 -2.248205 1 O s 64 -2.057530 3 O s
61 -1.252326 3 O px 41 -1.190778 2 N s
9 1.047356 1 O pz 95 -1.034208 4 O s
34 -0.809182 2 N px 57 0.767356 3 O px
Vector 205 Occ=0.000000D+00 E= 6.257276D+00
MO Center= -1.1D+00, -1.0D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.555093 1 O s 64 -3.336926 3 O s
36 -1.740795 2 N pz 34 -1.660268 2 N px
38 -1.543831 2 N px 35 1.508579 2 N py
40 -1.417944 2 N pz 39 1.268019 2 N py
122 -1.267820 5 C s 9 -1.224119 1 O pz
Vector 206 Occ=0.000000D+00 E= 6.638254D+00
MO Center= -9.9D-01, -1.2D+00, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.713794 1 O d -2 74 0.533678 3 O d 0
21 -0.469882 1 O d 1 23 -0.346895 1 O d -2
76 0.275654 3 O d 2 73 0.262497 3 O d -1
79 -0.253522 3 O d 0 22 0.229753 1 O d 2
26 0.227063 1 O d 1 19 -0.156005 1 O d -1
Vector 207 Occ=0.000000D+00 E= 6.652380D+00
MO Center= -1.1D+00, -7.9D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.546839 3 O d 0 72 -0.492067 3 O d -2
18 -0.437177 1 O d -2 157 0.427739 6 Cl s
192 -0.423155 7 Cl s 99 -0.350845 4 O d -2
73 0.320017 3 O d -1 20 0.304472 1 O d 0
124 0.304413 5 C py 79 -0.274477 3 O d 0
Vector 208 Occ=0.000000D+00 E= 6.715200D+00
MO Center= -6.1D-01, -1.5D+00, 2.4D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.720867 5 C s 64 -1.377497 3 O s
10 1.270421 1 O s 41 -1.166980 2 N s
38 -0.918424 2 N px 22 0.855002 1 O d 2
40 -0.828103 2 N pz 123 -0.825402 5 C px
157 -0.805285 6 Cl s 192 -0.805749 7 Cl s
Vector 209 Occ=0.000000D+00 E= 6.741790D+00
MO Center= -1.7D+00, -5.0D-01, 1.3D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.182223 5 C s 157 -1.946349 6 Cl s
192 -1.946845 7 Cl s 123 -1.831956 5 C px
41 -1.762877 2 N s 10 -0.890575 1 O s
73 -0.823744 3 O d -1 37 0.797530 2 N s
227 0.770658 8 Cl s 91 -0.755097 4 O s
Vector 210 Occ=0.000000D+00 E= 6.815491D+00
MO Center= -5.0D-01, -7.6D-01, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.527877 4 O d -2 120 -0.467649 5 C py
20 0.418222 1 O d 0 102 -0.418662 4 O d 1
141 -0.367719 6 Cl s 176 0.368607 7 Cl s
103 0.343804 4 O d 2 76 0.333240 3 O d 2
104 -0.325341 4 O d -2 72 0.323691 3 O d -2
Vector 211 Occ=0.000000D+00 E= 6.853529D+00
MO Center= -3.3D-01, -6.9D-01, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.630891 4 O d -2 72 -0.479107 3 O d -2
101 -0.428957 4 O d 0 104 -0.396752 4 O d -2
102 -0.331561 4 O d 1 77 0.327639 3 O d -2
20 -0.308534 1 O d 0 75 0.297507 3 O d 1
100 -0.286706 4 O d -1 106 0.280879 4 O d 0
Vector 212 Occ=0.000000D+00 E= 6.867487D+00
MO Center= -5.0D-01, -7.2D-01, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.890829 5 C s 95 -1.542708 4 O s
157 -1.222753 6 Cl s 192 -1.219898 7 Cl s
123 -0.998867 5 C px 37 0.851047 2 N s
118 0.755317 5 C s 91 -0.672554 4 O s
41 -0.654572 2 N s 10 -0.622759 1 O s
Vector 213 Occ=0.000000D+00 E= 6.884131D+00
MO Center= -8.9D-01, -1.2D+00, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.662941 1 O d 0 22 0.493488 1 O d 2
25 -0.472021 1 O d 0 39 -0.406166 2 N py
192 0.367224 7 Cl s 157 -0.359827 6 Cl s
27 -0.349993 1 O d 2 76 -0.334753 3 O d 2
124 -0.330413 5 C py 74 -0.323535 3 O d 0
Vector 214 Occ=0.000000D+00 E= 6.966705D+00
MO Center= -4.8D-02, -6.0D-01, 9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.779018 4 O d 0 120 -0.569825 5 C py
106 -0.554224 4 O d 0 103 0.501984 4 O d 2
121 -0.382097 5 C pz 72 -0.364801 3 O d -2
108 -0.353967 4 O d 2 100 0.350358 4 O d -1
141 -0.333231 6 Cl s 176 0.333172 7 Cl s
Vector 215 Occ=0.000000D+00 E= 6.992748D+00
MO Center= -3.0D-01, -1.0D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.767268 5 C s 95 -1.362150 4 O s
157 -1.150006 6 Cl s 192 -1.149959 7 Cl s
64 -0.892261 3 O s 123 -0.797178 5 C px
118 0.684064 5 C s 38 -0.660790 2 N px
91 -0.638809 4 O s 10 0.616801 1 O s
Vector 216 Occ=0.000000D+00 E= 7.067859D+00
MO Center= -1.1D+00, -8.8D-01, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.703675 5 C s 95 -2.316806 4 O s
37 2.298877 2 N s 157 -1.748763 6 Cl s
192 -1.750653 7 Cl s 118 1.713771 5 C s
91 -1.546232 4 O s 123 -1.017313 5 C px
121 0.819679 5 C pz 38 0.731703 2 N px
Vector 217 Occ=0.000000D+00 E= 7.187194D+00
MO Center= -5.8D-01, -1.3D+00, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.259086 2 N s 14 -2.900765 1 O s
10 -2.144479 1 O s 122 -1.436345 5 C s
40 1.364554 2 N pz 13 1.310459 1 O pz
64 -1.135279 3 O s 44 1.015019 2 N pz
12 -1.007958 1 O py 41 0.941542 2 N s
Vector 218 Occ=0.000000D+00 E= 7.195821D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.463690 3 O s 122 -2.731331 5 C s
37 -2.516719 2 N s 64 2.220698 3 O s
14 -1.956419 1 O s 38 1.885254 2 N px
65 1.563952 3 O px 157 1.163487 6 Cl s
192 1.162945 7 Cl s 42 1.135443 2 N px
Vector 219 Occ=0.000000D+00 E= 7.275287D+00
MO Center= 2.5D-01, -6.3D-01, 8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.476279 5 C s 37 1.406882 2 N s
91 -1.385498 4 O s 122 1.132774 5 C s
14 -1.012623 1 O s 95 -1.013634 4 O s
123 -0.895497 5 C px 119 0.745502 5 C px
10 -0.705575 1 O s 68 0.707885 3 O s
Vector 220 Occ=0.000000D+00 E= 7.407277D+00
MO Center= 2.9D-01, -6.4D-01, 8.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.621032 5 C s 94 1.528307 4 O pz
37 -1.385405 2 N s 41 1.318862 2 N s
95 -1.088973 4 O s 93 -0.886166 4 O py
121 0.773561 5 C pz 107 0.738179 4 O d 1
108 0.719421 4 O d 2 102 -0.698355 4 O d 1
Vector 221 Occ=0.000000D+00 E= 9.746523D+00
MO Center= -4.6D-01, 6.5D-01, -8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.264132 6 Cl s 174 -2.264634 7 Cl s
138 -1.893566 6 Cl s 173 1.893978 7 Cl s
140 -1.481386 6 Cl s 175 1.481790 7 Cl s
157 -1.406916 6 Cl s 192 1.404039 7 Cl s
141 1.307700 6 Cl s 176 -1.308315 7 Cl s
Vector 222 Occ=0.000000D+00 E= 9.761868D+00
MO Center= 2.0D+00, 2.3D-01, -9.7D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.210180 8 Cl s 227 -2.988291 8 Cl s
123 2.828983 5 C px 208 -2.679627 8 Cl s
122 -2.547768 5 C s 157 2.217046 6 Cl s
192 2.217986 7 Cl s 210 -2.131766 8 Cl s
211 1.946372 8 Cl s 41 1.517940 2 N s
Vector 223 Occ=0.000000D+00 E= 9.780347D+00
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.129226 5 C s 41 -2.780764 2 N s
123 -2.597887 5 C px 139 -2.278962 6 Cl s
174 -2.278482 7 Cl s 157 -2.261481 6 Cl s
192 -2.262419 7 Cl s 138 1.897745 6 Cl s
173 1.897339 7 Cl s 141 -1.599521 6 Cl s
Vector 224 Occ=0.000000D+00 E= 2.351135D+01
MO Center= 3.5D-01, 1.7D-01, -3.6D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.213562 5 C s 109 2.029126 5 C s
122 1.433264 5 C s 114 0.736675 5 C s
118 -0.598083 5 C s 157 -0.562336 6 Cl s
192 -0.562206 7 Cl s 91 -0.556627 4 O s
94 0.360401 4 O pz 41 -0.349458 2 N s
Vector 225 Occ=0.000000D+00 E= 2.583620D+01
MO Center= -3.7D-01, 6.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.249332 6 Cl py 143 2.228394 6 Cl py
182 1.898019 7 Cl pz 179 1.880355 7 Cl pz
149 -1.586884 6 Cl py 180 1.376129 7 Cl px
177 1.363322 7 Cl px 185 -1.339048 7 Cl pz
183 -0.970736 7 Cl px 152 0.841475 6 Cl py
Vector 226 Occ=0.000000D+00 E= 2.584778D+01
MO Center= 1.3D+00, 3.6D-01, -9.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 2.345451 8 Cl py 213 2.323962 8 Cl py
219 -1.656600 8 Cl py 217 1.572883 8 Cl pz
214 1.558472 8 Cl pz 180 -1.250158 7 Cl px
177 -1.238585 7 Cl px 145 1.205406 6 Cl px
142 1.194245 6 Cl px 220 -1.110931 8 Cl pz
Vector 227 Occ=0.000000D+00 E= 2.589386D+01
MO Center= 1.1D+00, 3.9D-01, -9.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.833173 8 Cl pz 214 -1.817150 8 Cl pz
122 1.761955 5 C s 180 -1.499866 7 Cl px
216 1.498902 8 Cl py 177 -1.486647 7 Cl px
213 1.485828 8 Cl py 145 -1.427633 6 Cl px
142 -1.415063 6 Cl px 215 -1.321082 8 Cl px
Vector 228 Occ=0.000000D+00 E= 2.600716D+01
MO Center= -2.3D-01, 6.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.685058 5 C s 182 -2.196611 7 Cl pz
179 -2.179713 7 Cl pz 146 1.628589 6 Cl py
143 1.616156 6 Cl py 185 1.570748 7 Cl pz
147 -1.550756 6 Cl pz 144 -1.538593 6 Cl pz
149 -1.165895 6 Cl py 157 -1.158089 6 Cl s
Vector 229 Occ=0.000000D+00 E= 2.607280D+01
MO Center= 1.5D-01, 5.5D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.677766 6 Cl pz 144 1.665963 6 Cl pz
182 -1.431534 7 Cl pz 179 -1.421476 7 Cl pz
216 1.404003 8 Cl py 213 1.394256 8 Cl py
180 1.243407 7 Cl px 177 1.234669 7 Cl px
150 -1.207035 6 Cl pz 145 -1.158782 6 Cl px
Vector 230 Occ=0.000000D+00 E= 2.607664D+01
MO Center= 4.3D-01, 5.0D-01, -8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.751804 7 Cl px 177 1.739574 7 Cl px
217 -1.711337 8 Cl pz 214 -1.699616 8 Cl pz
145 1.453793 6 Cl px 142 1.443687 6 Cl px
146 -1.320461 6 Cl py 143 -1.311222 6 Cl py
183 -1.261300 7 Cl px 220 1.234692 8 Cl pz
Vector 231 Occ=0.000000D+00 E= 2.709663D+01
MO Center= -3.5D-01, 6.2D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 2.251137 7 Cl py 181 2.245125 7 Cl py
184 -1.763815 7 Cl py 144 1.726473 6 Cl pz
147 1.721891 6 Cl pz 142 1.632620 6 Cl px
145 1.628429 6 Cl px 150 -1.352250 6 Cl pz
187 1.344070 7 Cl py 148 -1.276140 6 Cl px
Vector 232 Occ=0.000000D+00 E= 2.731031D+01
MO Center= 1.5D+00, 3.3D-01, -9.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.021008 8 Cl px 215 3.008129 8 Cl px
122 -2.729489 5 C s 227 2.520990 8 Cl s
218 -2.384904 8 Cl px 118 1.814393 5 C s
221 1.808537 8 Cl px 211 -1.503417 8 Cl s
123 -1.285010 5 C px 142 -0.980675 6 Cl px
Vector 233 Occ=0.000000D+00 E= 2.747024D+01
MO Center= -6.9D-02, 5.8D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.447515 5 C s 157 -2.315516 6 Cl s
192 -2.315335 7 Cl s 178 -2.296205 7 Cl py
181 -2.283814 7 Cl py 123 -2.004125 5 C px
144 1.871895 6 Cl pz 147 1.861922 6 Cl pz
184 1.825404 7 Cl py 119 1.736646 5 C px
Vector 234 Occ=0.000000D+00 E= 3.545054D+01
MO Center= -8.3D-01, -8.9D-01, 1.6D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -2.302956 2 N s 28 2.151199 2 N s
64 -0.580731 3 O s 33 0.566463 2 N s
10 -0.509745 1 O s 37 0.400066 2 N s
41 -0.390237 2 N s 38 -0.272547 2 N px
65 -0.257667 3 O px 13 0.215061 1 O pz
Vector 235 Occ=0.000000D+00 E= 4.985769D+01
MO Center= -9.4D-01, -1.1D+00, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.854937 1 O s 1 1.776429 1 O s
56 -1.368632 3 O s 55 1.310603 3 O s
122 0.957816 5 C s 41 -0.724585 2 N s
10 -0.452201 1 O s 83 -0.441479 4 O s
14 0.438815 1 O s 82 0.422860 4 O s
Vector 236 Occ=0.000000D+00 E= 4.988673D+01
MO Center= -2.2D-01, -5.9D-01, 9.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.945941 4 O s 82 1.862242 4 O s
56 1.236500 3 O s 55 -1.183234 3 O s
91 -0.802180 4 O s 118 0.477932 5 C s
2 -0.449180 1 O s 1 0.429897 1 O s
68 -0.403033 3 O s 37 0.346072 2 N s
Vector 237 Occ=0.000000D+00 E= 4.993541D+01
MO Center= -7.6D-01, -8.6D-01, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.455373 3 O s 55 -1.391091 3 O s
2 -1.368806 1 O s 1 1.308417 1 O s
83 1.240811 4 O s 82 -1.186059 4 O s
91 0.526873 4 O s 64 0.510366 3 O s
14 0.460010 1 O s 68 -0.450980 3 O s
Vector 238 Occ=0.000000D+00 E= 2.157431D+02
MO Center= -4.6D-01, 6.5D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.356586 6 Cl s 172 -1.357017 7 Cl s
136 -1.090538 6 Cl s 171 1.090885 7 Cl s
138 -1.030668 6 Cl s 173 1.030997 7 Cl s
139 0.706218 6 Cl s 174 -0.706446 7 Cl s
140 -0.336135 6 Cl s 175 0.336260 7 Cl s
Vector 239 Occ=0.000000D+00 E= 2.157589D+02
MO Center= 1.9D+00, 2.6D-01, -9.6D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.854576 8 Cl s 206 -1.490728 8 Cl s
208 -1.410059 8 Cl s 209 0.967779 8 Cl s
227 -0.613012 8 Cl s 123 0.484130 5 C px
210 -0.466836 8 Cl s 211 0.425769 8 Cl s
157 0.362179 6 Cl s 192 0.362340 7 Cl s
Vector 240 Occ=0.000000D+00 E= 2.157936D+02
MO Center= -2.9D-01, 6.2D-01, -8.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.311890 6 Cl s 172 -1.311349 7 Cl s
122 1.253282 5 C s 136 1.054373 6 Cl s
171 1.053937 7 Cl s 138 0.998596 6 Cl s
173 0.998185 7 Cl s 123 -0.733236 5 C px
41 -0.687654 2 N s 139 -0.687495 6 Cl s
center of mass
--------------
x = 0.01344071 y = 0.01646558 z = -0.02868687
moments of inertia (a.u.)
------------------
1741.769593520582 -176.629032222925 356.075302187041
-176.629032222925 1899.985557361724 272.534909277464
356.075302187041 272.534909277464 1532.390282556120
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -0.011946 -0.088978 -0.088978 0.166011
1 0 1 0 0.131861 0.034984 0.034984 0.061894
1 0 0 1 -0.190439 -0.021111 -0.021111 -0.148217
2 2 0 0 -48.224517 -231.410254 -231.410254 414.595990
2 1 1 0 0.659361 -43.422376 -43.422376 87.504112
2 1 0 1 -0.468363 88.094033 88.094033 -176.656428
2 0 2 0 -47.849802 -192.440394 -192.440394 337.030986
2 0 1 1 1.748409 69.608231 69.608231 -137.468052
2 0 0 2 -49.014729 -285.120108 -285.120108 521.225486
Task times cpu: 78.9s wall: 78.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-184040.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 44 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.40585518352353900
Task times cpu: 2.0s wall: 2.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-184040.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 45 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.36549126859013176
Task times cpu: 2.0s wall: 2.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 92744 29450680
maximum total K-bytes 93 29451
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 3951.8s wall: 3951.8s
# MYMACHINENAME: Eric Bylaska - arrow17.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.