Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=78988
bylaska@archive.emsl.pnl.gov:chemdb2/59/83/nwchemarrows-2024-2-1-17-5-181280.out-586908-2024-2-1-17:39:22
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-2-1-17-5-181280.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 181280 ########################
#
# NWChemJobId: 65bc34a93a3c43ea494f204a
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Feb 1 16:17:41 2024
# - adding tag osmiles:Cl/[C]=C\Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 181280
# - mformula = C2Cl2H1
# - name = Cl/[C]=C\Cl
# - smiles = Cl/C=[C]/Cl
# - csmiles = Cl/[C]=C/Cl
# - InChI = InChI=1S/C2HCl2/c3-1-2-4/h1H
# - InChIKey = COEAGUCZYNIEPG-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 2
# - 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
# _/ \_
# _/ __ \__
# _/ \__ \__ _
# __/ \_ \_ _/
# _/ \__ \__ _/
# _/ \__ \__ _/
# __/ \_ \_ __/
# \__ \_ _/
# \__ _/
# Cl \_ __/
# \_ |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
#
#
#
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2"
#machinejob:Shirky
#vtag= osmiles:Cl/[C]=C\Cl:osmiles
echo
start dft-pbe-181280
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 6.89782 -0.23370 0.49097
C 8.07667 -0.34910 -0.07865
Cl 8.82527 1.03460 -0.81257
H 6.43411 -1.09360 0.95149
Cl 6.17331 1.07971 0.49571
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
xc xpbe96 cpbe96
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 1.635000 1.635000 1.750000 1.172000 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe-181280.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
24
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-181280.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
25
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-181280.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
23
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-181280.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
24
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 181280 ########################
================================================================================
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 = arrow11
program = /home/bylaska/bin/nwchem
date = Thu Feb 1 17:05:05 2024
compiled = Fri_Nov_25_17:04:29_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-108-ge5930de
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-2-1-17-5-181280.nw
prefix = dft-pbe-181280.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-181280.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=pbe formula=C2Cl2H1 charge=0 mult=2
------------------------------------------------------------
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 C 6.0000 -0.57573128 -0.90078234 0.53269787
2 C 6.0000 0.60311872 -1.01618234 -0.03692213
3 Cl 17.0000 1.35171872 0.36751766 -0.77084213
4 H 1.0000 -1.03944128 -1.76068234 0.99321787
5 Cl 17.0000 -1.30024128 0.41262766 0.53743787
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 186.6491589412
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 1.31433
2 Stretch 1 4 1.08006
3 Stretch 1 5 1.49999
4 Stretch 2 3 1.73599
5 Bend 1 2 3 120.00082
6 Bend 2 1 4 119.99781
7 Bend 2 1 5 120.76169
8 Bend 4 1 5 119.23570
9 Torsion 3 2 1 4 -179.72358
10 Torsion 3 2 1 5 1.07966
XYZ format geometry
-------------------
5
geometry
C -0.57573128 -0.90078234 0.53269787
C 0.60311872 -1.01618234 -0.03692213
Cl 1.35171872 0.36751766 -0.77084213
H -1.03944128 -1.76068234 0.99321787
Cl -1.30024128 0.41262766 0.53743787
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.48373 | 1.31433
3 Cl | 2 C | 3.28055 | 1.73599
4 H | 1 C | 2.04102 | 1.08006
5 Cl | 1 C | 2.83458 | 1.49999
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 120.00
2 C | 1 C | 5 Cl | 120.76
4 H | 1 C | 5 Cl | 119.24
1 C | 2 C | 3 Cl | 120.00
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
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
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
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
H 6-311++G(2d,2p) 6 10 4s2p
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
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 C 6.0000 -0.57573128 -0.90078234 0.53269787
2 C 6.0000 0.60311872 -1.01618234 -0.03692213
3 Cl 17.0000 1.35171872 0.36751766 -0.77084213
4 H 1.0000 -1.03944128 -1.76068234 0.99321787
5 Cl 17.0000 -1.30024128 0.41262766 0.53743787
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 186.6491589412
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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: -994.79414940
Non-variational initial energy
------------------------------
Total energy = -996.642632
1-e energy = -1742.677614
2-e energy = 559.385823
HOMO = -0.212309
LUMO = 0.042233
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-181280.movecs
Time after variat. SCF: 1.4
Time prior to 1st pass: 1.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.5679751929 -1.18D+03 1.02D-02 4.66D-01 3.9
9.34D-03 4.51D-01
d= 0,ls=0.0,diis 2 -996.4726249312 9.54D-02 1.19D-02 3.07D-01 6.4
1.04D-02 3.18D-01
d= 0,ls=0.0,diis 3 -996.4662023937 6.42D-03 6.97D-03 3.10D-01 8.9
5.63D-03 2.68D-01
d= 0,ls=0.0,diis 4 -996.6302803356 -1.64D-01 1.20D-03 1.53D-02 11.4
1.14D-03 1.62D-02
d= 0,ls=0.0,diis 5 -996.6357411512 -5.46D-03 6.52D-04 6.25D-03 13.9
5.24D-04 5.51D-03
Resetting Diis
d= 0,ls=0.0,diis 6 -996.6388518576 -3.11D-03 2.42D-04 2.75D-04 16.6
1.57D-04 2.86D-04
d= 0,ls=0.0,diis 7 -996.6389967938 -1.45D-04 1.50D-04 1.48D-05 19.2
1.25D-04 1.37D-05
d= 0,ls=0.0,diis 8 -996.6389814942 1.53D-05 9.84D-05 4.30D-05 21.8
7.68D-05 4.55D-05
d= 0,ls=0.0,diis 9 -996.6390073861 -2.59D-05 1.95D-05 4.59D-06 24.3
1.53D-05 2.41D-06
d= 0,ls=0.0,diis 10 -996.6390091707 -1.78D-06 8.02D-06 2.57D-07 26.9
1.21D-05 7.14D-07
d= 0,ls=0.0,diis 11 -996.6390095337 -3.63D-07 1.07D-05 2.99D-07 29.5
8.21D-06 2.01D-07
d= 0,ls=0.0,diis 12 -996.6390097061 -1.72D-07 2.58D-06 7.01D-08 32.0
2.85D-06 6.49D-08
Total DFT energy = -996.639009706144
One electron energy = -1744.072105308033
Coulomb energy = 628.034443973772
Exchange-Corr. energy = -67.250507313062
Nuclear repulsion energy = 186.649158941179
Numeric. integr. density = 47.000000517102
Total iterative time = 30.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007245D+02
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653733 3 Cl s 55 0.411800 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007137D+02
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653723 5 Cl s 100 0.411799 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.968807D+00
MO Center= 6.0D-01, -1.0D+00, -3.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563030 2 C s 29 0.462406 2 C s
41 0.027256 2 C s 14 -0.027118 1 C s
Vector 4 Occ=1.000000D+00 E=-9.941235D+00
MO Center= -5.8D-01, -9.0D-01, 5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563086 1 C s 2 0.461969 1 C s
Vector 5 Occ=1.000000D+00 E=-9.216237D+00
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610110 3 Cl s 57 0.496253 3 Cl s
56 -0.326373 3 Cl s 55 -0.121767 3 Cl s
59 0.062678 3 Cl s 76 0.039835 3 Cl s
60 -0.029949 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.213846D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609558 5 Cl s 102 0.496062 5 Cl s
101 -0.326288 5 Cl s 100 -0.121726 5 Cl s
104 0.064566 5 Cl s 121 0.048119 5 Cl s
14 -0.034305 1 C s 105 -0.028069 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.043050D+00
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.074310 3 Cl py 63 -0.468771 3 Cl pz
61 0.378439 3 Cl px 65 0.289830 3 Cl py
66 -0.126469 3 Cl pz 64 0.102102 3 Cl px
68 0.047712 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.039718D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.068354 5 Cl py 106 -0.611504 5 Cl px
110 0.288199 5 Cl py 109 -0.164963 5 Cl px
113 0.048240 5 Cl py 112 -0.027587 5 Cl px
Vector 9 Occ=1.000000D+00 E=-7.032789D+00
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.055742 3 Cl px 62 -0.526686 3 Cl py
63 -0.354704 3 Cl pz 64 0.284741 3 Cl px
65 -0.142045 3 Cl py 66 -0.095668 3 Cl pz
67 0.046502 3 Cl px
Vector 10 Occ=1.000000D+00 E=-7.031523D+00
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.082690 3 Cl pz 61 0.509844 3 Cl px
62 0.292829 3 Cl py 66 0.291995 3 Cl pz
64 0.137502 3 Cl px 65 0.078974 3 Cl py
69 0.047639 3 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.029275D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.075388 5 Cl pz 106 0.528390 5 Cl px
111 0.290027 5 Cl pz 107 0.285309 5 Cl py
109 0.142504 5 Cl px 110 0.076946 5 Cl py
114 0.047878 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.027979D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.929307 5 Cl px 108 -0.600266 5 Cl pz
107 0.541457 5 Cl py 109 0.250629 5 Cl px
111 -0.161888 5 Cl pz 110 0.146025 5 Cl py
112 0.041309 5 Cl px 114 -0.026689 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.982791D-01
MO Center= -7.6D-01, -1.5D-01, 4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.445144 5 Cl s 105 0.371247 5 Cl s
103 -0.296836 5 Cl s 6 0.280842 1 C s
102 -0.160460 5 Cl s 33 0.144680 2 C s
121 -0.139238 5 Cl s 14 0.137777 1 C s
59 0.124252 3 Cl s 2 -0.109824 1 C s
Vector 14 Occ=1.000000D+00 E=-8.084161D-01
MO Center= 8.7D-01, 5.3D-02, -4.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.524830 3 Cl s 60 0.473500 3 Cl s
58 -0.345443 3 Cl s 104 -0.208136 5 Cl s
33 0.193743 2 C s 57 -0.186222 3 Cl s
105 -0.182026 5 Cl s 76 -0.168352 3 Cl s
103 0.136989 5 Cl s 56 0.092022 3 Cl s
Vector 15 Occ=1.000000D+00 E=-6.719418D-01
MO Center= -7.4D-02, -5.6D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.304981 2 C s 104 -0.290360 5 Cl s
105 -0.288624 5 Cl s 6 0.280666 1 C s
60 -0.254440 3 Cl s 59 -0.252152 3 Cl s
37 0.199146 2 C s 103 0.187441 5 Cl s
58 0.162432 3 Cl s 41 -0.159661 2 C s
Vector 16 Occ=1.000000D+00 E=-5.273346D-01
MO Center= -3.7D-01, -4.3D-01, 3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.254180 1 C s 41 -0.247231 2 C s
33 0.237538 2 C s 105 0.236234 5 Cl s
60 -0.214745 3 Cl s 6 -0.213335 1 C s
91 -0.194318 4 H s 59 -0.189239 3 Cl s
37 0.187121 2 C s 116 0.183777 5 Cl py
Vector 17 Occ=1.000000D+00 E=-4.655745D-01
MO Center= -9.2D-01, -2.1D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.283243 5 Cl s 116 0.261280 5 Cl py
8 -0.235449 1 C py 115 -0.236575 5 Cl px
107 -0.187062 5 Cl py 104 0.175418 5 Cl s
106 0.166992 5 Cl px 4 -0.160450 1 C py
14 0.150874 1 C s 41 -0.144836 2 C s
Vector 18 Occ=1.000000D+00 E=-4.407242D-01
MO Center= 6.0D-01, -1.7D-01, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.329468 3 Cl py 14 -0.255540 1 C s
62 -0.215247 3 Cl py 41 0.212947 2 C s
34 -0.208880 2 C px 37 -0.191126 2 C s
60 0.183415 3 Cl s 68 0.157769 3 Cl py
7 0.152012 1 C px 30 -0.138683 2 C px
Vector 19 Occ=1.000000D+00 E=-3.941700D-01
MO Center= -5.3D-01, -2.2D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.322111 5 Cl pz 108 -0.203514 5 Cl pz
9 0.193542 1 C pz 115 0.161086 5 Cl px
120 0.152939 5 Cl pz 114 0.148204 5 Cl pz
72 0.144715 3 Cl pz 36 0.136279 2 C pz
5 0.120860 1 C pz 13 0.108896 1 C pz
Vector 20 Occ=1.000000D+00 E=-3.360794D-01
MO Center= 7.5D-01, -2.1D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.406370 3 Cl px 41 -0.302968 2 C s
14 0.299532 1 C s 61 -0.252337 3 Cl px
37 0.241382 2 C s 73 0.234690 3 Cl px
67 0.187471 3 Cl px 72 -0.177320 3 Cl pz
35 -0.154948 2 C py 33 0.141089 2 C s
Vector 21 Occ=1.000000D+00 E=-3.244191D-01
MO Center= 6.8D-01, 1.9D-01, -3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.417069 3 Cl pz 63 -0.256933 3 Cl pz
75 0.236888 3 Cl pz 117 -0.236705 5 Cl pz
70 0.199935 3 Cl px 69 0.190846 3 Cl pz
108 0.148013 5 Cl pz 120 -0.134750 5 Cl pz
61 -0.123101 3 Cl px 115 -0.118544 5 Cl px
Vector 22 Occ=1.000000D+00 E=-2.840907D-01
MO Center= -8.0D-01, 1.8D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.533813 2 C s 14 -0.482534 1 C s
115 -0.391379 5 Cl px 118 -0.265939 5 Cl px
117 0.254732 5 Cl pz 106 0.242962 5 Cl px
116 -0.212879 5 Cl py 112 -0.184625 5 Cl px
70 -0.174620 3 Cl px 120 0.173654 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.455751D-01
MO Center= 8.2D-01, -6.2D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.336456 2 C s 71 0.300555 3 Cl py
35 -0.257012 2 C py 41 0.228049 2 C s
74 0.207612 3 Cl py 39 -0.202393 2 C py
70 -0.191317 3 Cl px 14 -0.189872 1 C s
33 0.190389 2 C s 34 0.189035 2 C px
Vector 24 Occ=1.000000D+00 E=-2.262503D-01
MO Center= -7.5D-03, -3.2D-01, 8.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.277826 5 Cl pz 72 0.238876 3 Cl pz
36 -0.227880 2 C pz 120 0.208857 5 Cl pz
40 -0.195610 2 C pz 9 -0.178565 1 C pz
75 0.174660 3 Cl pz 108 -0.163922 5 Cl pz
13 -0.156750 1 C pz 32 -0.148203 2 C pz
Vector 25 Occ=0.000000D+00 E=-5.231967D-02
MO Center= -1.1D-01, -6.4D-01, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.466371 1 C pz 13 0.408946 1 C pz
44 -0.406141 2 C pz 40 -0.386870 2 C pz
9 0.267028 1 C pz 36 -0.261239 2 C pz
15 0.221842 1 C px 120 -0.208954 5 Cl pz
11 0.204583 1 C px 42 -0.204750 2 C px
Vector 26 Occ=0.000000D+00 E=-2.885095D-02
MO Center= 6.2D-01, 1.1D-01, -3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.044582 2 C s 76 -2.013429 3 Cl s
43 0.792364 2 C py 121 -0.767649 5 Cl s
78 0.722894 3 Cl py 14 -0.678993 1 C s
93 0.666804 4 H s 37 0.481455 2 C s
77 0.410571 3 Cl px 79 -0.399532 3 Cl pz
Vector 27 Occ=0.000000D+00 E=-9.693733D-03
MO Center= -9.0D-01, -1.9D+00, 9.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.017875 2 C s 93 -3.132515 4 H s
14 -2.068791 1 C s 16 -2.012974 1 C py
121 1.542604 5 Cl s 15 -1.162736 1 C px
76 -1.159790 3 Cl s 17 1.121843 1 C pz
43 1.090761 2 C py 10 0.659844 1 C s
Vector 28 Occ=0.000000D+00 E= 1.413767D-02
MO Center= -6.1D-01, 5.3D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.924268 1 C s 121 -5.302735 5 Cl s
41 -4.850445 2 C s 16 2.209390 1 C py
123 1.708020 5 Cl py 42 1.343771 2 C px
122 -0.964340 5 Cl px 17 -0.753742 1 C pz
43 -0.733717 2 C py 76 0.571592 3 Cl s
Vector 29 Occ=0.000000D+00 E= 2.995751D-02
MO Center= 4.1D-01, 1.2D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.602579 5 Cl s 41 -2.718741 2 C s
15 2.102273 1 C px 76 -2.084151 3 Cl s
42 2.036732 2 C px 14 1.908397 1 C s
16 -1.681337 1 C py 44 -1.250687 2 C pz
123 -1.149220 5 Cl py 122 0.905300 5 Cl px
Vector 30 Occ=0.000000D+00 E= 4.417820D-02
MO Center= -3.1D-01, -4.7D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.572367 2 C s 14 -1.406606 1 C s
17 0.793920 1 C pz 121 0.357755 5 Cl s
76 -0.351596 3 Cl s 124 0.323879 5 Cl pz
43 0.321005 2 C py 79 0.263705 3 Cl pz
122 0.264188 5 Cl px 120 -0.244528 5 Cl pz
Vector 31 Occ=0.000000D+00 E= 4.575376D-02
MO Center= -8.6D-02, -9.2D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.886148 2 C s 14 -10.949243 1 C s
15 -2.924709 1 C px 76 -2.774796 3 Cl s
43 2.394142 2 C py 121 2.277610 5 Cl s
42 -2.197683 2 C px 17 1.755094 1 C pz
16 -1.253541 1 C py 93 -1.077982 4 H s
Vector 32 Occ=0.000000D+00 E= 6.878387D-02
MO Center= 2.0D-01, -6.9D-02, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.981517 1 C s 41 -3.777369 2 C s
121 -2.918064 5 Cl s 16 1.928466 1 C py
76 1.675988 3 Cl s 78 -1.248982 3 Cl py
43 -1.186572 2 C py 93 -1.066304 4 H s
122 -0.792929 5 Cl px 42 0.566620 2 C px
Vector 33 Occ=0.000000D+00 E= 7.374774D-02
MO Center= -2.3D-02, -2.3D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.496091 1 C s 41 -9.746687 2 C s
121 -5.474250 5 Cl s 16 2.782124 1 C py
15 2.382531 1 C px 17 -1.977471 1 C pz
42 1.342910 2 C px 43 -1.177549 2 C py
93 1.016995 4 H s 77 -0.579849 3 Cl px
Vector 34 Occ=0.000000D+00 E= 7.859339D-02
MO Center= 6.1D-01, -8.7D-02, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.005690 3 Cl pz 17 -0.859225 1 C pz
44 0.638142 2 C pz 77 0.514767 3 Cl px
124 -0.478853 5 Cl pz 15 -0.420713 1 C px
75 -0.386473 3 Cl pz 42 0.325017 2 C px
78 0.279565 3 Cl py 16 -0.251098 1 C py
Vector 35 Occ=0.000000D+00 E= 8.541295D-02
MO Center= -2.3D-01, -2.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.390798 5 Cl pz 44 -0.967433 2 C pz
17 -0.913537 1 C pz 79 0.893613 3 Cl pz
41 -0.742913 2 C s 122 0.649584 5 Cl px
14 0.645897 1 C s 77 0.409841 3 Cl px
120 -0.393056 5 Cl pz 123 0.373547 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.808900D-02
MO Center= 1.8D-01, -8.5D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -4.865102 4 H s 14 4.713914 1 C s
41 -3.781068 2 C s 76 3.046265 3 Cl s
43 -2.091918 2 C py 121 1.947922 5 Cl s
16 -1.824319 1 C py 15 -1.814362 1 C px
77 -1.746640 3 Cl px 42 1.737330 2 C px
Vector 37 Occ=0.000000D+00 E= 1.017761D-01
MO Center= -5.8D-01, -6.3D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.140642 2 C s 14 -6.186160 1 C s
15 -3.057439 1 C px 76 -2.523352 3 Cl s
43 2.063171 2 C py 17 1.875077 1 C pz
122 1.612044 5 Cl px 16 -1.385956 1 C py
44 -0.930319 2 C pz 124 -0.819922 5 Cl pz
Vector 38 Occ=0.000000D+00 E= 1.135510D-01
MO Center= -3.4D-01, -1.7D+00, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.475527 2 C s 16 -7.604218 1 C py
14 -7.055146 1 C s 93 -6.146828 4 H s
121 6.015943 5 Cl s 43 4.760177 2 C py
76 -3.076043 3 Cl s 17 3.037281 1 C pz
15 -2.021378 1 C px 42 -1.523892 2 C px
Vector 39 Occ=0.000000D+00 E= 1.228416D-01
MO Center= 2.9D-01, 5.2D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.306695 2 C s 14 -10.185274 1 C s
76 -3.663429 3 Cl s 43 3.151997 2 C py
16 -2.716385 1 C py 121 2.311729 5 Cl s
78 2.085119 3 Cl py 123 -1.677964 5 Cl py
122 -1.181206 5 Cl px 77 -1.090663 3 Cl px
Vector 40 Occ=0.000000D+00 E= 1.339257D-01
MO Center= 7.6D-02, -5.0D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.619098 1 C pz 44 -3.348703 2 C pz
124 -1.991430 5 Cl pz 42 -1.730880 2 C px
15 1.717931 1 C px 79 1.719826 3 Cl pz
122 -0.965910 5 Cl px 16 0.915138 1 C py
43 -0.918575 2 C py 77 0.866303 3 Cl px
Vector 41 Occ=0.000000D+00 E= 1.439922D-01
MO Center= -6.9D-01, -8.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 23.972030 2 C s 14 -10.940380 1 C s
15 -9.867844 1 C px 93 -5.732485 4 H s
121 -5.549710 5 Cl s 42 -5.141206 2 C px
17 4.751605 1 C pz 44 2.827385 2 C pz
92 -1.616754 4 H s 123 1.431131 5 Cl py
Vector 42 Occ=0.000000D+00 E= 1.612612D-01
MO Center= 6.7D-01, -8.8D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.449757 1 C s 41 -43.075258 2 C s
42 14.545136 2 C px 15 11.882136 1 C px
44 -8.023795 2 C pz 76 -7.041397 3 Cl s
17 -5.577537 1 C pz 121 -5.578280 5 Cl s
78 2.877403 3 Cl py 43 2.552756 2 C py
Vector 43 Occ=0.000000D+00 E= 1.808051D-01
MO Center= -7.5D-01, -3.4D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 38.458186 2 C s 14 -23.015099 1 C s
121 -10.590790 5 Cl s 15 -10.178002 1 C px
76 -7.334118 3 Cl s 42 -6.700857 2 C px
16 4.866392 1 C py 17 3.794705 1 C pz
123 3.779887 5 Cl py 44 2.948993 2 C pz
Vector 44 Occ=0.000000D+00 E= 2.104225D-01
MO Center= -3.8D-01, -1.1D+00, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 28.988197 5 Cl s 14 -25.622097 1 C s
41 21.876465 2 C s 16 -18.486936 1 C py
76 -17.761909 3 Cl s 43 12.314153 2 C py
44 -4.700486 2 C pz 123 -4.517144 5 Cl py
93 -4.426775 4 H s 92 -3.832538 4 H s
Vector 45 Occ=0.000000D+00 E= 2.220771D-01
MO Center= -2.9D-01, -1.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.203403 1 C s 41 -36.139588 2 C s
121 -18.030627 5 Cl s 76 17.578335 3 Cl s
43 -7.134963 2 C py 93 -3.993557 4 H s
123 3.929158 5 Cl py 16 3.711179 1 C py
78 -3.666970 3 Cl py 122 -3.206124 5 Cl px
Vector 46 Occ=0.000000D+00 E= 2.604679D-01
MO Center= 1.1D-01, -5.8D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -37.840809 2 C s 14 36.855780 1 C s
15 11.902492 1 C px 42 10.173203 2 C px
17 -6.237417 1 C pz 44 -5.074187 2 C pz
10 -4.774018 1 C s 37 4.597421 2 C s
93 2.779653 4 H s 11 -2.608730 1 C px
Vector 47 Occ=0.000000D+00 E= 3.128370D-01
MO Center= -2.0D-01, 7.4D-02, 7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.329219 1 C s 41 -2.324850 2 C s
17 -0.681645 1 C pz 121 -0.611517 5 Cl s
76 0.486513 3 Cl s 42 0.457487 2 C px
132 0.378058 5 Cl d 0 133 0.314425 5 Cl d 1
43 -0.295822 2 C py 124 0.295232 5 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.275397D-01
MO Center= -1.6D-01, -7.4D-02, 9.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.696517 1 C s 41 -2.992307 2 C s
92 -2.697712 4 H s 16 -2.439344 1 C py
42 2.063636 2 C px 76 -2.048479 3 Cl s
93 -1.765046 4 H s 43 1.549494 2 C py
10 1.522622 1 C s 44 -1.449948 2 C pz
Vector 49 Occ=0.000000D+00 E= 3.493060D-01
MO Center= 1.6D-01, 2.5D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.620794 5 Cl pz 75 0.517894 3 Cl pz
79 -0.481280 3 Cl pz 124 -0.463170 5 Cl pz
86 0.396331 3 Cl d -1 44 0.386977 2 C pz
118 0.325639 5 Cl px 131 0.313964 5 Cl d -1
73 0.299875 3 Cl px 77 -0.267518 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.571871D-01
MO Center= 4.8D-01, -7.9D-02, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.265155 5 Cl s 16 -3.250277 1 C py
42 1.885255 2 C px 93 -1.878899 4 H s
14 -1.507147 1 C s 17 1.408822 1 C pz
77 -1.318135 3 Cl px 44 -1.285627 2 C pz
43 1.256840 2 C py 15 -1.088320 1 C px
Vector 51 Occ=0.000000D+00 E= 3.656752D-01
MO Center= 2.3D-01, 4.5D-01, -2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -3.223718 2 C s 76 3.181627 3 Cl s
14 3.152411 1 C s 93 -1.873583 4 H s
92 -1.560177 4 H s 74 -1.505803 3 Cl py
16 -1.481146 1 C py 43 -1.287558 2 C py
15 -1.269304 1 C px 123 1.086871 5 Cl py
Vector 52 Occ=0.000000D+00 E= 3.738217D-01
MO Center= -2.8D-01, 3.1D-01, 5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.986111 5 Cl s 15 2.013696 1 C px
16 -1.650018 1 C py 37 -1.632266 2 C s
41 -1.544323 2 C s 118 1.465254 5 Cl px
76 -1.365151 3 Cl s 78 1.260989 3 Cl py
42 1.173603 2 C px 122 -1.170322 5 Cl px
Vector 53 Occ=0.000000D+00 E= 3.860175D-01
MO Center= -3.1D-01, 2.7D-01, 8.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.230672 5 Cl pz 124 -1.006965 5 Cl pz
79 0.626464 3 Cl pz 118 0.602306 5 Cl px
75 -0.569035 3 Cl pz 117 -0.492902 5 Cl pz
122 -0.486220 5 Cl px 119 0.346204 5 Cl py
87 0.327983 3 Cl d 0 77 0.314927 3 Cl px
Vector 54 Occ=0.000000D+00 E= 4.089254D-01
MO Center= 2.8D-01, 2.5D-01, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.616893 5 Cl pz 124 -0.517569 5 Cl pz
44 -0.490299 2 C pz 17 0.452021 1 C pz
86 -0.448567 3 Cl d -1 118 0.320987 5 Cl px
88 -0.301964 3 Cl d 1 132 -0.289236 5 Cl d 0
89 0.275264 3 Cl d 2 131 0.269043 5 Cl d -1
Vector 55 Occ=0.000000D+00 E= 4.231746D-01
MO Center= 4.2D-01, -8.0D-02, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.449392 2 C s 14 -5.843418 1 C s
76 -3.514134 3 Cl s 37 2.683672 2 C s
74 1.813569 3 Cl py 43 1.622096 2 C py
73 1.431252 3 Cl px 39 1.415642 2 C py
16 -1.276075 1 C py 121 1.128943 5 Cl s
Vector 56 Occ=0.000000D+00 E= 4.249369D-01
MO Center= 4.8D-01, 3.0D-01, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.630944 3 Cl pz 79 -1.075469 3 Cl pz
72 -0.717438 3 Cl pz 73 0.661929 3 Cl px
41 -0.566384 2 C s 77 -0.528494 3 Cl px
120 0.525177 5 Cl pz 14 0.446137 1 C s
70 -0.325650 3 Cl px 117 -0.318419 5 Cl pz
Vector 57 Occ=0.000000D+00 E= 4.420176D-01
MO Center= -5.7D-01, 1.9D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.865769 1 C s 41 -9.834967 2 C s
121 -6.391279 5 Cl s 10 4.189963 1 C s
76 3.126390 3 Cl s 119 2.930610 5 Cl py
105 -2.024710 5 Cl s 92 -1.942256 4 H s
93 -1.643210 4 H s 43 -1.585030 2 C py
Vector 58 Occ=0.000000D+00 E= 4.557188D-01
MO Center= -5.4D-02, 1.2D-01, -2.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -4.167445 5 Cl s 41 3.973292 2 C s
15 -2.124633 1 C px 37 1.515350 2 C s
119 1.351118 5 Cl py 93 -1.344189 4 H s
74 1.196276 3 Cl py 10 1.101123 1 C s
12 1.065667 1 C py 11 -0.910491 1 C px
Vector 59 Occ=0.000000D+00 E= 4.880414D-01
MO Center= -3.1D-01, -6.7D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.331280 5 Cl pz 124 -1.108372 5 Cl pz
13 -0.768354 1 C pz 17 0.687358 1 C pz
40 -0.658385 2 C pz 118 0.642606 5 Cl px
14 0.597296 1 C s 122 -0.594638 5 Cl px
41 -0.538759 2 C s 117 -0.467775 5 Cl pz
Vector 60 Occ=0.000000D+00 E= 4.981466D-01
MO Center= 6.5D-01, -1.2D+00, -9.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -9.018777 2 C s 14 8.951567 1 C s
10 3.384724 1 C s 16 -2.931113 1 C py
37 -2.387049 2 C s 92 -2.318879 4 H s
38 2.126708 2 C px 15 1.982216 1 C px
39 -1.738284 2 C py 121 1.690062 5 Cl s
Vector 61 Occ=0.000000D+00 E= 5.029737D-01
MO Center= -6.7D-02, -2.1D-01, 9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.119604 3 Cl pz 13 -0.849727 1 C pz
79 -0.738824 3 Cl pz 41 -0.667676 2 C s
14 0.610821 1 C s 73 0.507190 3 Cl px
9 0.502223 1 C pz 17 0.474487 1 C pz
120 -0.458268 5 Cl pz 72 -0.454797 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.142830D-01
MO Center= -5.2D-02, -8.3D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.299496 1 C s 41 -11.034866 2 C s
121 -9.565453 5 Cl s 16 7.102842 1 C py
92 4.541250 4 H s 10 4.310798 1 C s
93 3.721002 4 H s 37 -3.198558 2 C s
17 -3.084395 1 C pz 43 -2.937930 2 C py
Vector 63 Occ=0.000000D+00 E= 5.228181D-01
MO Center= -2.7D-01, -1.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 20.759934 5 Cl s 14 -16.739444 1 C s
41 13.069443 2 C s 76 -11.718174 3 Cl s
16 -10.446230 1 C py 43 6.246463 2 C py
12 -3.984637 1 C py 92 -3.551276 4 H s
123 -3.274831 5 Cl py 93 -2.656012 4 H s
Vector 64 Occ=0.000000D+00 E= 5.673248D-01
MO Center= -4.1D-01, -8.2D-01, 4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.756917 2 C s 11 4.922745 1 C px
37 -4.610320 2 C s 14 -4.425742 1 C s
38 3.299245 2 C px 92 3.279361 4 H s
13 -2.738800 1 C pz 16 2.286403 1 C py
15 -2.196216 1 C px 42 -1.894975 2 C px
Vector 65 Occ=0.000000D+00 E= 5.718349D-01
MO Center= 1.7D-01, -1.1D+00, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.873458 2 C pz 44 -1.766065 2 C pz
17 1.743430 1 C pz 13 -1.534944 1 C pz
38 0.938073 2 C px 42 -0.928833 2 C px
79 0.893972 3 Cl pz 124 -0.897963 5 Cl pz
15 0.803470 1 C px 75 -0.806168 3 Cl pz
Vector 66 Occ=0.000000D+00 E= 5.850072D-01
MO Center= -1.2D-01, -1.2D+00, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.132654 1 C s 93 2.511540 4 H s
12 -1.946437 1 C py 91 -1.841500 4 H s
92 -1.695922 4 H s 41 -1.453900 2 C s
14 -1.371887 1 C s 38 1.249546 2 C px
16 1.142225 1 C py 6 -0.870395 1 C s
Vector 67 Occ=0.000000D+00 E= 6.533190D-01
MO Center= -2.3D-01, -7.0D-01, 3.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.090185 1 C pz 120 -0.742865 5 Cl pz
14 -0.706350 1 C s 41 0.673047 2 C s
11 0.623349 1 C px 124 0.478283 5 Cl pz
15 -0.450963 1 C px 17 -0.405244 1 C pz
99 -0.400001 4 H pz 118 -0.401198 5 Cl px
Vector 68 Occ=0.000000D+00 E= 6.760435D-01
MO Center= 4.5D-01, 7.3D-02, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.356351 2 C s 14 -9.500750 1 C s
76 -3.988680 3 Cl s 15 -2.515213 1 C px
42 -1.975311 2 C px 74 1.373523 3 Cl py
12 -1.341118 1 C py 43 1.221670 2 C py
105 1.185636 5 Cl s 77 1.171357 3 Cl px
Vector 69 Occ=0.000000D+00 E= 7.066398D-01
MO Center= 7.8D-01, -4.4D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.898384 1 C s 41 -11.854149 2 C s
10 -8.113785 1 C s 37 6.149551 2 C s
76 -6.100832 3 Cl s 42 5.712530 2 C px
15 5.220740 1 C px 38 -3.705263 2 C px
44 -3.481795 2 C pz 11 -2.381670 1 C px
Vector 70 Occ=0.000000D+00 E= 7.569458D-01
MO Center= -4.7D-01, -8.2D-01, 4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.361838 1 C s 41 -18.285048 2 C s
121 -5.839425 5 Cl s 76 5.469270 3 Cl s
10 -4.328246 1 C s 12 3.352683 1 C py
37 3.209515 2 C s 42 2.877617 2 C px
91 2.491423 4 H s 43 -2.264100 2 C py
Vector 71 Occ=0.000000D+00 E= 7.649117D-01
MO Center= -3.9D-01, -7.5D-01, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.563566 2 C s 14 -14.604293 1 C s
37 -9.015677 2 C s 10 7.718943 1 C s
15 -7.179033 1 C px 121 -5.467983 5 Cl s
42 -4.976147 2 C px 11 4.546671 1 C px
17 3.087574 1 C pz 38 2.712869 2 C px
Vector 72 Occ=0.000000D+00 E= 8.557087D-01
MO Center= 3.1D-01, -6.5D-01, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.796798 2 C pz 75 -0.648074 3 Cl pz
51 0.548880 2 C d -1 24 0.481883 1 C d -1
52 -0.452959 2 C d 0 87 -0.413914 3 Cl d 0
41 -0.398053 2 C s 86 0.387639 3 Cl d -1
38 0.369263 2 C px 50 0.367186 2 C d -2
Vector 73 Occ=0.000000D+00 E= 8.598685D-01
MO Center= -4.4D-01, -2.8D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.331338 1 C s 41 -9.279602 2 C s
10 -4.733015 1 C s 121 -4.515355 5 Cl s
76 3.584457 3 Cl s 105 3.287282 5 Cl s
12 -2.935571 1 C py 16 2.767407 1 C py
43 -2.088450 2 C py 37 2.022020 2 C s
Vector 74 Occ=0.000000D+00 E= 8.743696D-01
MO Center= -2.4D-01, -4.0D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.771049 1 C s 41 -9.042858 2 C s
121 -8.099173 5 Cl s 37 7.592920 2 C s
10 -6.305411 1 C s 16 3.259496 1 C py
11 -2.641106 1 C px 105 2.521884 5 Cl s
38 -2.277895 2 C px 42 2.186258 2 C px
Vector 75 Occ=0.000000D+00 E= 9.178795D-01
MO Center= -5.9D-01, -1.0D+00, 5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.733783 1 C pz 99 -0.993902 4 H pz
40 -0.964800 2 C pz 11 0.767501 1 C px
120 -0.735645 5 Cl pz 17 -0.537333 1 C pz
38 -0.536909 2 C px 97 -0.478054 4 H px
131 0.449203 5 Cl d -1 53 -0.440606 2 C d 1
Vector 76 Occ=0.000000D+00 E= 1.044343D+00
MO Center= -5.4D-01, -7.5D-01, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.590356 1 C s 41 -7.546542 2 C s
121 -6.015404 5 Cl s 37 4.049421 2 C s
76 3.550653 3 Cl s 11 -3.470733 1 C px
10 -3.117204 1 C s 12 1.933511 1 C py
16 1.735084 1 C py 60 -1.737542 3 Cl s
Vector 77 Occ=0.000000D+00 E= 1.072575D+00
MO Center= 4.6D-01, -2.6D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.510995 2 C s 14 -4.035959 1 C s
60 -3.655949 3 Cl s 76 3.383404 3 Cl s
10 -2.453045 1 C s 39 2.277603 2 C py
121 2.241491 5 Cl s 59 1.931829 3 Cl s
41 -1.882709 2 C s 11 -1.587057 1 C px
Vector 78 Occ=0.000000D+00 E= 1.148747D+00
MO Center= -1.8D-01, -9.2D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.465181 2 C pz 25 1.397215 1 C d 0
11 -1.195702 1 C px 105 -1.121680 5 Cl s
52 0.954455 2 C d 0 53 0.943090 2 C d 1
13 -0.934317 1 C pz 26 0.928347 1 C d 1
27 -0.814208 1 C d 2 54 -0.764414 2 C d 2
Vector 79 Occ=0.000000D+00 E= 1.152359D+00
MO Center= -7.0D-01, -3.4D-03, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.010123 5 Cl s 11 3.639955 1 C px
37 -3.253436 2 C s 12 -2.908750 1 C py
121 -2.835274 5 Cl s 41 2.672524 2 C s
76 2.264085 3 Cl s 119 -2.139809 5 Cl py
15 -2.065555 1 C px 14 -1.849471 1 C s
Vector 80 Occ=0.000000D+00 E= 1.193950D+00
MO Center= 2.9D-01, -6.5D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.745282 1 C s 76 3.834727 3 Cl s
60 -3.576667 3 Cl s 105 -3.334805 5 Cl s
38 2.899485 2 C px 121 -2.400800 5 Cl s
37 -2.225067 2 C s 12 2.125528 1 C py
11 1.982053 1 C px 13 -1.606904 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.207009D+00
MO Center= -2.2D-01, -8.6D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.391840 1 C d -1 10 -1.075553 1 C s
99 0.813429 4 H pz 23 0.747533 1 C d -2
52 0.725990 2 C d 0 50 -0.632399 2 C d -2
105 0.628942 5 Cl s 51 -0.548479 2 C d -1
131 0.531891 5 Cl d -1 27 -0.522923 1 C d 2
Vector 82 Occ=0.000000D+00 E= 1.259248D+00
MO Center= -3.2D-01, -8.6D-01, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.416893 1 C s 37 -9.865823 2 C s
105 -4.243696 5 Cl s 12 3.510598 1 C py
39 -3.430279 2 C py 60 3.072190 3 Cl s
121 -2.882116 5 Cl s 92 2.858829 4 H s
16 2.820304 1 C py 38 2.461861 2 C px
Vector 83 Occ=0.000000D+00 E= 1.290220D+00
MO Center= 4.2D-01, -9.4D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.124075 2 C s 41 -6.955440 2 C s
14 6.768781 1 C s 38 -5.184444 2 C px
10 -4.607180 1 C s 11 -4.443492 1 C px
105 -3.084139 5 Cl s 40 2.736380 2 C pz
42 2.456796 2 C px 13 1.824411 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.410461D+00
MO Center= -6.8D-01, -1.4D+00, 7.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.998801 1 C s 14 -8.650441 1 C s
41 7.383055 2 C s 121 5.238056 5 Cl s
37 -4.908439 2 C s 92 -3.935106 4 H s
16 -3.464903 1 C py 91 -2.432450 4 H s
12 -2.243720 1 C py 98 -1.966548 4 H py
Vector 85 Occ=0.000000D+00 E= 1.476079D+00
MO Center= -5.3D-01, -8.9D-01, 5.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.615282 4 H s 10 -4.988212 1 C s
41 3.814359 2 C s 23 -2.269848 1 C d -2
27 2.227540 1 C d 2 24 2.049718 1 C d -1
39 1.927781 2 C py 98 1.763219 4 H py
76 -1.570789 3 Cl s 33 -1.515690 2 C s
Vector 86 Occ=0.000000D+00 E= 1.590074D+00
MO Center= 5.0D-02, -9.6D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -6.257537 2 C s 10 5.817676 1 C s
41 3.490086 2 C s 14 -3.018303 1 C s
23 -2.894948 1 C d -2 60 2.787036 3 Cl s
105 -2.688577 5 Cl s 116 2.011317 5 Cl py
50 -1.986214 2 C d -2 27 -1.627477 1 C d 2
Vector 87 Occ=0.000000D+00 E= 2.150609D+00
MO Center= 3.0D-01, 3.6D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.394766 3 Cl pz 69 1.298770 3 Cl pz
117 -1.091690 5 Cl pz 114 1.012986 5 Cl pz
75 0.792689 3 Cl pz 70 -0.712293 3 Cl px
67 0.661592 3 Cl px 120 0.587762 5 Cl pz
115 -0.551511 5 Cl px 63 -0.511330 3 Cl pz
Vector 88 Occ=0.000000D+00 E= 2.192836D+00
MO Center= 5.3D-01, 4.1D-01, -4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.214688 2 C s 14 -3.410777 1 C s
15 -1.808796 1 C px 70 1.674537 3 Cl px
42 -1.510203 2 C px 67 -1.483331 3 Cl px
37 -1.359046 2 C s 10 1.237957 1 C s
117 -1.116261 5 Cl pz 73 -1.098833 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.192880D+00
MO Center= 5.1D-02, 4.4D-01, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.008805 2 C s 14 -1.614971 1 C s
72 -1.299369 3 Cl pz 69 1.158199 3 Cl pz
117 1.069876 5 Cl pz 115 0.989590 5 Cl px
114 -0.941609 5 Cl pz 15 -0.935208 1 C px
112 -0.863771 5 Cl px 75 0.799768 3 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.226227D+00
MO Center= 1.9D-01, 3.7D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.554834 5 Cl s 14 -1.338243 1 C s
16 -0.902702 1 C py 71 0.638681 3 Cl py
128 0.537170 5 Cl d 1 68 -0.525536 3 Cl py
41 0.486488 2 C s 83 0.485980 3 Cl d 1
93 -0.458715 4 H s 37 0.388713 2 C s
Vector 91 Occ=0.000000D+00 E= 2.234092D+00
MO Center= 8.1D-02, 4.0D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.545244 5 Cl pz 127 0.517460 5 Cl d 0
114 -0.460852 5 Cl pz 83 -0.434260 3 Cl d 1
14 -0.401074 1 C s 81 -0.395932 3 Cl d -1
41 0.391843 2 C s 84 0.366219 3 Cl d 2
128 0.350836 5 Cl d 1 82 -0.337091 3 Cl d 0
Vector 92 Occ=0.000000D+00 E= 2.246606D+00
MO Center= -6.4D-01, 4.0D-01, 2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.780343 1 C s 41 1.655069 2 C s
14 -1.489893 1 C s 115 -1.422954 5 Cl px
112 1.065071 5 Cl px 71 -0.994799 3 Cl py
37 -0.903894 2 C s 91 -0.863768 4 H s
117 0.856180 5 Cl pz 113 0.811813 5 Cl py
Vector 93 Occ=0.000000D+00 E= 2.297584D+00
MO Center= -1.2D-01, 3.2D-01, -2.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.587306 5 Cl d 0 72 0.438404 3 Cl pz
117 -0.421964 5 Cl pz 132 -0.418173 5 Cl d 0
81 0.406092 3 Cl d -1 83 0.394931 3 Cl d 1
69 -0.371187 3 Cl pz 128 0.345671 5 Cl d 1
114 0.341310 5 Cl pz 84 -0.330069 3 Cl d 2
Vector 94 Occ=0.000000D+00 E= 2.331487D+00
MO Center= 5.3D-01, 4.1D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.612305 1 C s 37 -1.351571 2 C s
76 -1.256599 3 Cl s 10 1.173660 1 C s
121 -1.120129 5 Cl s 70 -1.099886 3 Cl px
60 0.879110 3 Cl s 67 0.831121 3 Cl px
71 -0.791152 3 Cl py 72 0.751089 3 Cl pz
Vector 95 Occ=0.000000D+00 E= 2.351740D+00
MO Center= 1.6D-01, 3.2D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.621603 2 C s 14 -2.168517 1 C s
121 -1.767757 5 Cl s 15 -1.258265 1 C px
10 -1.196801 1 C s 37 0.980362 2 C s
115 0.888340 5 Cl px 38 -0.848831 2 C px
16 0.800697 1 C py 42 -0.779200 2 C px
Vector 96 Occ=0.000000D+00 E= 2.374690D+00
MO Center= 4.2D-01, 3.5D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.426464 1 C s 121 -1.139073 5 Cl s
41 -1.124937 2 C s 76 0.618771 3 Cl s
16 0.598124 1 C py 82 0.579007 3 Cl d 0
81 -0.496778 3 Cl d -1 87 -0.493194 3 Cl d 0
126 -0.459910 5 Cl d -1 43 -0.442755 2 C py
Vector 97 Occ=0.000000D+00 E= 2.378791D+00
MO Center= -3.6D-01, 4.2D-01, 6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.161483 1 C s 41 -4.921101 2 C s
121 -4.699170 5 Cl s 76 2.614417 3 Cl s
16 2.490408 1 C py 37 1.802241 2 C s
43 -1.793210 2 C py 10 -1.629730 1 C s
71 1.062264 3 Cl py 116 -1.029774 5 Cl py
Vector 98 Occ=0.000000D+00 E= 2.427849D+00
MO Center= -4.0D-01, 3.7D-01, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.995198 1 C s 41 -0.908596 2 C s
131 -0.640647 5 Cl d -1 126 0.592778 5 Cl d -1
11 -0.522973 1 C px 37 0.493021 2 C s
40 0.470016 2 C pz 10 -0.463903 1 C s
134 0.462413 5 Cl d 2 129 -0.456498 5 Cl d 2
Vector 99 Occ=0.000000D+00 E= 2.428501D+00
MO Center= 7.5D-02, 2.9D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.460079 1 C s 41 -4.972379 2 C s
37 2.559289 2 C s 121 -2.391256 5 Cl s
10 -2.355559 1 C s 76 2.339379 3 Cl s
11 -1.314096 1 C px 13 0.899881 1 C pz
43 -0.878653 2 C py 38 -0.711990 2 C px
Vector 100 Occ=0.000000D+00 E= 2.529452D+00
MO Center= -4.7D-01, 3.2D-01, 1.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.719131 5 Cl s 76 -2.504223 3 Cl s
16 -2.166544 1 C py 37 2.172467 2 C s
10 -1.953058 1 C s 14 -1.543356 1 C s
11 -1.385108 1 C px 43 1.361992 2 C py
41 1.281931 2 C s 42 0.863116 2 C px
Vector 101 Occ=0.000000D+00 E= 2.587061D+00
MO Center= -1.8D-03, -9.5D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.975601 2 C pz 9 0.969550 1 C pz
5 -0.794777 1 C pz 32 -0.796378 2 C pz
34 0.484854 2 C px 7 0.458112 1 C px
40 -0.447239 2 C pz 30 -0.406977 2 C px
3 -0.391826 1 C px 13 -0.359868 1 C pz
Vector 102 Occ=0.000000D+00 E= 2.601381D+00
MO Center= 2.5D-01, -1.9D-01, -7.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.495770 1 C s 41 -3.350316 2 C s
37 3.159895 2 C s 105 -2.515485 5 Cl s
60 -2.291184 3 Cl s 121 -2.092191 5 Cl s
12 1.939115 1 C py 71 1.581149 3 Cl py
116 1.472548 5 Cl py 8 1.260669 1 C py
Vector 103 Occ=0.000000D+00 E= 2.656963D+00
MO Center= -1.6D-01, -1.3D-01, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.863929 5 Cl s 10 -3.978205 1 C s
12 -3.062267 1 C py 41 3.020317 2 C s
116 -2.935485 5 Cl py 14 -2.657242 1 C s
60 -2.135385 3 Cl s 39 1.980364 2 C py
37 1.827442 2 C s 115 1.486585 5 Cl px
Vector 104 Occ=0.000000D+00 E= 2.661351D+00
MO Center= -7.3D-01, -1.3D+00, 7.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.640878 1 C s 41 -7.084265 2 C s
10 -5.624642 1 C s 91 4.751698 4 H s
42 1.867843 2 C px 105 1.482949 5 Cl s
93 -1.456650 4 H s 90 -1.363489 4 H s
98 1.364357 4 H py 12 1.328904 1 C py
Vector 105 Occ=0.000000D+00 E= 2.761403D+00
MO Center= -6.4D-03, -9.3D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.193751 1 C pz 36 -1.177060 2 C pz
5 -0.823250 1 C pz 32 0.808899 2 C pz
7 0.594176 1 C px 34 -0.589023 2 C px
17 0.498606 1 C pz 44 -0.454185 2 C pz
40 0.426516 2 C pz 13 -0.420145 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.931880D+00
MO Center= -3.8D-02, -9.7D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.864404 2 C s 38 -1.073798 2 C px
27 1.036156 1 C d 2 11 -0.989401 1 C px
91 -0.968944 4 H s 33 -0.890787 2 C s
41 0.808945 2 C s 54 0.746498 2 C d 2
26 0.736458 1 C d 1 53 0.688965 2 C d 1
Vector 107 Occ=0.000000D+00 E= 2.953825D+00
MO Center= -3.9D-03, -9.6D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.548764 1 C d 0 48 -0.513800 2 C d 1
47 -0.410339 2 C d 0 25 -0.407347 1 C d 0
21 0.392962 1 C d 1 22 -0.339618 1 C d 2
41 0.313847 2 C s 49 0.312007 2 C d 2
53 0.309129 2 C d 1 27 0.291324 1 C d 2
Vector 108 Occ=0.000000D+00 E= 3.025731D+00
MO Center= 6.2D-02, -9.5D-01, 2.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.637419 2 C s 10 6.165236 1 C s
37 -6.191361 2 C s 14 -5.444452 1 C s
15 -2.332997 1 C px 11 2.152829 1 C px
105 -1.747185 5 Cl s 42 -1.498438 2 C px
13 -1.462533 1 C pz 12 1.422041 1 C py
Vector 109 Occ=0.000000D+00 E= 3.102263D+00
MO Center= -1.3D-01, -9.8D-01, 3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.655333 1 C d -1 46 0.516019 2 C d -1
24 -0.443612 1 C d -1 47 -0.370162 2 C d 0
13 -0.329074 1 C pz 18 0.327406 1 C d -2
45 0.315474 2 C d -2 120 0.311304 5 Cl pz
14 0.295917 1 C s 22 -0.276610 1 C d 2
Vector 110 Occ=0.000000D+00 E= 3.182525D+00
MO Center= 2.8D-02, -8.2D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.753164 2 C s 37 -3.220197 2 C s
14 -3.000350 1 C s 10 2.766803 1 C s
35 -1.659187 2 C py 23 1.507499 1 C d -2
60 1.157532 3 Cl s 91 -1.093220 4 H s
121 -1.071792 5 Cl s 24 -0.929467 1 C d -1
Vector 111 Occ=0.000000D+00 E= 3.259959D+00
MO Center= -1.2D-01, -1.0D+00, 3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.178023 1 C s 14 -3.539625 1 C s
105 -3.177478 5 Cl s 41 2.678588 2 C s
116 1.547027 5 Cl py 37 -1.436334 2 C s
12 1.197644 1 C py 27 -1.202403 1 C d 2
91 -1.177636 4 H s 115 -1.028348 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.299299D+00
MO Center= 1.3D-01, -1.0D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.691697 2 C d -1 24 0.659268 1 C d -1
51 -0.606506 2 C d -1 19 -0.548863 1 C d -1
23 0.388506 1 C d -2 45 0.388797 2 C d -2
13 0.374531 1 C pz 50 -0.363903 2 C d -2
47 -0.349741 2 C d 0 52 0.330996 2 C d 0
Vector 113 Occ=0.000000D+00 E= 3.324719D+00
MO Center= 3.1D-01, -7.7D-01, 5.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.360386 1 C s 41 -4.278018 2 C s
10 -3.962832 1 C s 60 2.158795 3 Cl s
34 -1.676959 2 C px 91 1.523539 4 H s
11 -1.451035 1 C px 37 1.325433 2 C s
71 -1.324905 3 Cl py 15 1.265255 1 C px
Vector 114 Occ=0.000000D+00 E= 3.349401D+00
MO Center= -3.0D-02, -1.1D+00, 3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -5.354596 2 C s 10 5.244937 1 C s
105 -2.003878 5 Cl s 12 1.583741 1 C py
92 1.565275 4 H s 38 1.533639 2 C px
16 1.497526 1 C py 39 -1.501879 2 C py
121 -1.414222 5 Cl s 11 1.400365 1 C px
Vector 115 Occ=0.000000D+00 E= 3.481237D+00
MO Center= -2.4D-01, -8.5D-01, 3.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.157825 2 C s 37 -5.391935 2 C s
14 -5.256617 1 C s 10 4.393125 1 C s
38 2.940282 2 C px 11 2.799118 1 C px
7 2.567108 1 C px 105 1.852249 5 Cl s
15 -1.796314 1 C px 42 -1.740140 2 C px
Vector 116 Occ=0.000000D+00 E= 3.530295D+00
MO Center= 1.6D-02, -9.8D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.708099 1 C pz 40 -0.685348 2 C pz
47 0.574502 2 C d 0 52 -0.546517 2 C d 0
20 0.505491 1 C d 0 48 0.500495 2 C d 1
21 0.489504 1 C d 1 25 -0.491615 1 C d 0
53 -0.480164 2 C d 1 26 -0.470716 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.546658D+00
MO Center= -4.4D-01, -8.1D-01, 4.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.689280 4 H s 41 2.857111 2 C s
8 2.757746 1 C py 14 -2.493763 1 C s
10 -2.048037 1 C s 23 -1.515228 1 C d -2
9 -1.321688 1 C pz 24 1.311827 1 C d -1
98 1.254759 4 H py 7 1.156075 1 C px
Vector 118 Occ=0.000000D+00 E= 3.598257D+00
MO Center= 1.4D-01, -1.0D+00, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.939547 1 C s 121 -2.363231 5 Cl s
41 -2.252618 2 C s 23 1.529697 1 C d -2
50 1.279779 2 C d -2 16 1.115722 1 C py
105 1.065231 5 Cl s 76 1.011979 3 Cl s
39 -0.902766 2 C py 92 0.790176 4 H s
Vector 119 Occ=0.000000D+00 E= 3.851700D+00
MO Center= -9.6D-01, -1.6D+00, 9.2D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.021117 4 H pz 99 -0.869460 4 H pz
94 0.509437 4 H px 97 -0.434520 4 H px
13 0.379435 1 C pz 20 -0.328402 1 C d 0
25 0.324700 1 C d 0 19 0.302254 1 C d -1
24 -0.301501 1 C d -1 95 0.271175 4 H py
Vector 120 Occ=0.000000D+00 E= 3.937868D+00
MO Center= -9.7D-01, -1.7D+00, 9.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.987090 1 C s 37 2.501692 2 C s
10 -2.128876 1 C s 11 -2.134116 1 C px
121 -1.891889 5 Cl s 41 -1.816212 2 C s
12 1.246485 1 C py 38 -1.223038 2 C px
94 -1.019938 4 H px 97 1.017635 4 H px
Vector 121 Occ=0.000000D+00 E= 4.344945D+00
MO Center= -1.9D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.320569 1 C s 7 -1.722234 1 C px
105 -1.571546 5 Cl s 34 -1.307626 2 C px
121 1.096147 5 Cl s 91 -1.016997 4 H s
41 -0.871715 2 C s 116 0.871378 5 Cl py
92 -0.858569 4 H s 9 0.766776 1 C pz
Vector 122 Occ=0.000000D+00 E= 4.795815D+00
MO Center= -7.1D-01, -1.4D+00, 7.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.205575 2 C s 10 2.081049 1 C s
14 -2.002584 1 C s 92 -1.421588 4 H s
7 1.303497 1 C px 16 -1.229301 1 C py
121 1.211093 5 Cl s 37 -1.190796 2 C s
34 0.974475 2 C px 95 0.931256 4 H py
Vector 123 Occ=0.000000D+00 E= 9.566307D+00
MO Center= 1.1D+00, 3.8D-01, -6.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.031295 3 Cl s 57 -2.541208 3 Cl s
76 -2.160926 3 Cl s 59 -1.962784 3 Cl s
60 1.737875 3 Cl s 41 1.357170 2 C s
103 0.992514 5 Cl s 102 -0.831362 5 Cl s
14 0.791619 1 C s 37 -0.716647 2 C s
Vector 124 Occ=0.000000D+00 E= 9.760235D+00
MO Center= -1.0D+00, 4.0D-01, 4.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.105987 5 Cl s 121 -2.671546 5 Cl s
102 -2.561965 5 Cl s 104 -2.120649 5 Cl s
14 1.759656 1 C s 105 1.397907 5 Cl s
76 1.194048 3 Cl s 58 -1.013701 3 Cl s
16 0.905152 1 C py 57 0.838095 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.324742D+01
MO Center= 1.4D-01, -9.7D-01, 1.9D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.729369 2 C s 28 1.595845 2 C s
2 -1.354816 1 C s 14 -1.325365 1 C s
1 1.251694 1 C s 41 1.146734 2 C s
10 0.790707 1 C s 37 -0.769279 2 C s
91 -0.642856 4 H s 33 0.636480 2 C s
Vector 126 Occ=0.000000D+00 E= 2.380174D+01
MO Center= -1.3D-01, -9.4D-01, 3.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.769183 1 C s 1 -1.600280 1 C s
29 -1.391919 2 C s 28 1.258039 2 C s
6 -0.685114 1 C s 33 0.562255 2 C s
10 -0.543456 1 C s 34 -0.428878 2 C px
7 -0.335422 1 C px 12 0.301543 1 C py
Vector 127 Occ=0.000000D+00 E= 2.560560D+01
MO Center= 6.5D-01, 3.8D-01, -4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.568286 3 Cl pz 63 2.543404 3 Cl pz
69 -1.806204 3 Cl pz 111 1.540643 5 Cl pz
108 1.525797 5 Cl pz 64 1.295870 3 Cl px
61 1.283318 3 Cl px 114 -1.084255 5 Cl pz
72 0.940742 3 Cl pz 67 -0.911421 3 Cl px
Vector 128 Occ=0.000000D+00 E= 2.571601D+01
MO Center= -6.0D-01, 4.0D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.571605 5 Cl pz 108 2.549532 5 Cl pz
114 -1.827585 5 Cl pz 66 -1.552611 3 Cl pz
63 -1.539187 3 Cl pz 109 1.287836 5 Cl px
106 1.276779 5 Cl px 69 1.102075 3 Cl pz
117 0.999335 5 Cl pz 112 -0.915219 5 Cl px
Vector 129 Occ=0.000000D+00 E= 2.575077D+01
MO Center= 1.2D+00, 3.7D-01, -7.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.585740 3 Cl px 61 2.564125 3 Cl px
41 2.186313 2 C s 65 -2.004233 3 Cl py
62 -1.987734 3 Cl py 14 -1.951717 1 C s
67 -1.838712 3 Cl px 68 1.429352 3 Cl py
70 0.993009 3 Cl px 15 -0.798322 1 C px
Vector 130 Occ=0.000000D+00 E= 2.593903D+01
MO Center= -1.2D+00, 4.1D-01, 4.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.398282 5 Cl px 106 2.382652 5 Cl px
112 -1.736216 5 Cl px 110 1.701258 5 Cl py
107 1.690336 5 Cl py 111 -1.652036 5 Cl pz
108 -1.641315 5 Cl pz 113 -1.232929 5 Cl py
114 1.196347 5 Cl pz 115 1.032334 5 Cl px
Vector 131 Occ=0.000000D+00 E= 2.676276D+01
MO Center= 7.8D-01, 3.5D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.340022 3 Cl py 65 2.336644 3 Cl py
68 -1.816634 3 Cl py 61 1.581251 3 Cl px
64 1.579226 3 Cl px 63 -1.398391 3 Cl pz
66 -1.396502 3 Cl pz 71 1.343873 3 Cl py
107 1.244849 5 Cl py 110 1.243076 5 Cl py
Vector 132 Occ=0.000000D+00 E= 2.712867D+01
MO Center= -7.3D-01, 3.7D-01, 2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.756728 1 C s 107 2.731160 5 Cl py
110 2.717949 5 Cl py 105 -2.604978 5 Cl s
14 -2.522684 1 C s 37 -2.246132 2 C s
113 -2.188833 5 Cl py 41 1.991847 2 C s
116 1.964426 5 Cl py 106 -1.654223 5 Cl px
Vector 133 Occ=0.000000D+00 E= 2.148610D+02
MO Center= 1.1D+00, 3.7D-01, -6.5D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.830551 3 Cl s 55 -1.471485 3 Cl s
57 -1.389572 3 Cl s 58 0.949771 3 Cl s
101 0.574658 5 Cl s 76 -0.495469 3 Cl s
100 -0.461958 5 Cl s 59 -0.446535 3 Cl s
102 -0.436118 5 Cl s 60 0.393223 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.150849D+02
MO Center= -1.1D+00, 4.1D-01, 4.2D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.832874 5 Cl s 100 -1.471985 5 Cl s
102 -1.401670 5 Cl s 103 0.973248 5 Cl s
121 -0.620256 5 Cl s 56 -0.575447 3 Cl s
104 -0.484071 5 Cl s 55 0.462125 3 Cl s
57 0.440115 3 Cl s 14 0.411417 1 C s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007235D+02
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653732 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007135D+02
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653723 5 Cl s 100 0.411800 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.954818D+00
MO Center= 6.0D-01, -1.0D+00, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563258 2 C s 29 0.462311 2 C s
14 -0.025622 1 C s 41 0.025485 2 C s
Vector 4 Occ=1.000000D+00 E=-9.941219D+00
MO Center= -5.7D-01, -9.0D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.562877 1 C s 2 0.461881 1 C s
Vector 5 Occ=1.000000D+00 E=-9.215224D+00
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610299 3 Cl s 57 0.496146 3 Cl s
56 -0.326356 3 Cl s 55 -0.121762 3 Cl s
59 0.062439 3 Cl s 76 0.039658 3 Cl s
60 -0.029778 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.213619D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609595 5 Cl s 102 0.496030 5 Cl s
101 -0.326280 5 Cl s 100 -0.121723 5 Cl s
104 0.064507 5 Cl s 121 0.048058 5 Cl s
14 -0.034275 1 C s 105 -0.028045 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.041564D+00
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.005937 3 Cl py 63 -0.508247 3 Cl pz
61 0.497019 3 Cl px 65 0.271395 3 Cl py
66 -0.137121 3 Cl pz 64 0.134091 3 Cl px
68 0.044613 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.038991D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.081249 5 Cl py 106 -0.588712 5 Cl px
110 0.291677 5 Cl py 109 -0.158815 5 Cl px
113 0.048783 5 Cl py 112 -0.026543 5 Cl px
Vector 9 Occ=1.000000D+00 E=-7.030864D+00
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.092169 3 Cl px 62 -0.567558 3 Cl py
64 0.294570 3 Cl px 65 -0.153077 3 Cl py
63 -0.055223 3 Cl pz 67 0.048023 3 Cl px
Vector 10 Occ=1.000000D+00 E=-7.030785D+00
MO Center= 1.4D+00, 3.7D-01, -7.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.120935 3 Cl pz 62 0.428369 3 Cl py
66 0.302322 3 Cl pz 61 0.279281 3 Cl px
65 0.115534 3 Cl py 64 0.075322 3 Cl px
69 0.049294 3 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.029366D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.070421 5 Cl pz 106 0.534728 5 Cl px
107 0.292089 5 Cl py 111 0.288692 5 Cl pz
109 0.144216 5 Cl px 110 0.078776 5 Cl py
114 0.047664 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.027695D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.940360 5 Cl px 108 -0.609320 5 Cl pz
107 0.511459 5 Cl py 109 0.253612 5 Cl px
111 -0.164331 5 Cl pz 110 0.137936 5 Cl py
112 0.041795 5 Cl px 114 -0.027083 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.954081D-01
MO Center= -8.0D-01, -1.4D-01, 4.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.452158 5 Cl s 105 0.376593 5 Cl s
103 -0.301550 5 Cl s 6 0.280935 1 C s
102 -0.163233 5 Cl s 121 -0.144702 5 Cl s
14 0.131577 1 C s 33 0.128263 2 C s
59 0.112716 3 Cl s 2 -0.109934 1 C s
Vector 14 Occ=1.000000D+00 E=-8.010620D-01
MO Center= 9.2D-01, 7.3D-02, -4.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.532877 3 Cl s 60 0.486826 3 Cl s
58 -0.351474 3 Cl s 104 -0.191597 5 Cl s
57 -0.190374 3 Cl s 33 0.176672 2 C s
76 -0.166677 3 Cl s 105 -0.166785 5 Cl s
103 0.126012 5 Cl s 56 0.093910 3 Cl s
Vector 15 Occ=1.000000D+00 E=-6.612526D-01
MO Center= -1.7D-01, -5.6D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -0.306033 5 Cl s 104 -0.302347 5 Cl s
6 0.295978 1 C s 33 0.278148 2 C s
60 -0.231035 3 Cl s 59 -0.229030 3 Cl s
103 0.194629 5 Cl s 37 0.171532 2 C s
10 0.170447 1 C s 58 0.147415 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.218072D-01
MO Center= -3.7D-01, -4.6D-01, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.236329 1 C s 33 0.228483 2 C s
41 -0.229383 2 C s 105 0.214966 5 Cl s
60 -0.213761 3 Cl s 91 -0.197168 4 H s
6 -0.191279 1 C s 59 -0.189587 3 Cl s
116 0.179789 5 Cl py 37 0.173540 2 C s
Vector 17 Occ=1.000000D+00 E=-4.592372D-01
MO Center= -9.8D-01, -1.4D-01, 5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.291002 5 Cl py 105 0.284177 5 Cl s
8 -0.242047 1 C py 115 -0.229686 5 Cl px
107 -0.206500 5 Cl py 104 0.172855 5 Cl s
4 -0.163061 1 C py 106 0.161349 5 Cl px
113 0.155720 5 Cl py 112 -0.120598 5 Cl px
Vector 18 Occ=1.000000D+00 E=-4.268400D-01
MO Center= 6.4D-01, -1.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.339384 3 Cl py 14 -0.293026 1 C s
41 0.241016 2 C s 62 -0.223870 3 Cl py
60 0.193486 3 Cl s 37 -0.182188 2 C s
34 -0.178222 2 C px 68 0.164494 3 Cl py
74 0.138402 3 Cl py 7 0.133349 1 C px
Vector 19 Occ=1.000000D+00 E=-3.926993D-01
MO Center= -6.2D-01, -1.9D-01, 3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.335182 5 Cl pz 108 -0.211393 5 Cl pz
9 0.198523 1 C pz 115 0.167319 5 Cl px
120 0.159343 5 Cl pz 114 0.153938 5 Cl pz
72 0.131808 3 Cl pz 5 0.123726 1 C pz
36 0.116347 2 C pz 13 0.113908 1 C pz
Vector 20 Occ=1.000000D+00 E=-3.224967D-01
MO Center= 6.9D-01, -8.7D-03, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.429292 3 Cl px 14 0.313351 1 C s
41 -0.303923 2 C s 61 -0.265256 3 Cl px
73 0.257517 3 Cl px 37 0.203625 2 C s
67 0.197176 3 Cl px 72 -0.138340 3 Cl pz
116 -0.131319 5 Cl py 115 -0.123222 5 Cl px
Vector 21 Occ=1.000000D+00 E=-3.206727D-01
MO Center= 7.9D-01, 2.1D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.441852 3 Cl pz 63 -0.272041 3 Cl pz
75 0.254486 3 Cl pz 117 -0.220536 5 Cl pz
69 0.201987 3 Cl pz 70 0.178862 3 Cl px
108 0.138082 5 Cl pz 120 -0.127122 5 Cl pz
71 0.120604 3 Cl py 61 -0.109988 3 Cl px
Vector 22 Occ=1.000000D+00 E=-2.799113D-01
MO Center= -5.9D-01, 2.0D-01, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.591542 2 C s 14 0.546691 1 C s
115 0.371560 5 Cl px 118 0.254154 5 Cl px
117 -0.242529 5 Cl pz 106 -0.230935 5 Cl px
70 0.220270 3 Cl px 116 0.204892 5 Cl py
15 0.184922 1 C px 71 -0.183768 3 Cl py
Vector 23 Occ=1.000000D+00 E=-2.184088D-01
MO Center= -1.6D-01, -3.3D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.289294 5 Cl pz 120 0.224494 5 Cl pz
72 0.213987 3 Cl pz 36 -0.205096 2 C pz
9 -0.201264 1 C pz 13 -0.186208 1 C pz
40 -0.177326 2 C pz 108 -0.170816 5 Cl pz
75 0.157125 3 Cl pz 115 0.146725 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.689044D-01
MO Center= 7.5D-01, -9.1D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.450244 2 C s 121 0.282982 5 Cl s
41 0.275435 2 C s 71 0.257934 3 Cl py
35 -0.236962 2 C py 39 -0.225250 2 C py
33 0.215909 2 C s 74 0.202485 3 Cl py
16 -0.201351 1 C py 34 0.178449 2 C px
Vector 25 Occ=0.000000D+00 E=-3.967085D-02
MO Center= 4.5D-03, -6.5D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.497055 1 C pz 44 -0.441751 2 C pz
40 -0.414501 2 C pz 13 0.398067 1 C pz
36 -0.269033 2 C pz 9 0.252475 1 C pz
42 -0.231586 2 C px 15 0.226258 1 C px
124 -0.216717 5 Cl pz 38 -0.206356 2 C px
Vector 26 Occ=0.000000D+00 E=-1.955493D-02
MO Center= 1.1D-01, -1.1D-01, -2.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.474224 2 C s 76 -1.734174 3 Cl s
121 -1.397351 5 Cl s 93 1.368291 4 H s
16 0.937273 1 C py 78 0.673291 3 Cl py
43 0.552018 2 C py 92 0.439514 4 H s
37 0.429370 2 C s 77 0.426776 3 Cl px
Vector 27 Occ=0.000000D+00 E=-5.258014D-03
MO Center= -7.2D-01, -1.5D+00, 7.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.555760 2 C s 93 -2.940292 4 H s
14 -1.718116 1 C s 16 -1.622211 1 C py
76 -1.441668 3 Cl s 15 -1.284054 1 C px
17 1.071710 1 C pz 43 1.017717 2 C py
121 0.929219 5 Cl s 10 0.589163 1 C s
Vector 28 Occ=0.000000D+00 E= 1.637075D-02
MO Center= -7.0D-01, 5.6D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.182986 1 C s 121 -5.657481 5 Cl s
41 -5.477698 2 C s 16 2.506210 1 C py
123 1.764522 5 Cl py 42 1.196869 2 C px
76 1.069342 3 Cl s 122 -1.039297 5 Cl px
43 -0.984021 2 C py 17 -0.846117 1 C pz
Vector 29 Occ=0.000000D+00 E= 3.462884D-02
MO Center= 7.2D-01, 5.1D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.609866 5 Cl s 76 -2.467249 3 Cl s
15 1.779425 1 C px 42 1.698938 2 C px
16 -1.650780 1 C py 43 1.245617 2 C py
44 -1.194512 2 C pz 41 -1.152863 2 C s
123 -1.145059 5 Cl py 78 0.990790 3 Cl py
Vector 30 Occ=0.000000D+00 E= 4.514306D-02
MO Center= -4.6D-01, -4.2D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.743923 1 C pz 41 0.619223 2 C s
14 -0.588491 1 C s 124 0.359898 5 Cl pz
79 0.329909 3 Cl pz 120 -0.259605 5 Cl pz
122 0.211681 5 Cl px 75 -0.198712 3 Cl pz
15 0.188831 1 C px 77 0.182131 3 Cl px
Vector 31 Occ=0.000000D+00 E= 5.338007D-02
MO Center= -2.7D-01, -1.3D+00, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.944694 2 C s 14 -11.311079 1 C s
15 -3.926175 1 C px 42 -2.846632 2 C px
17 2.082970 1 C pz 76 -1.705922 3 Cl s
93 -1.639360 4 H s 43 1.588289 2 C py
44 1.037211 2 C pz 121 0.916614 5 Cl s
Vector 32 Occ=0.000000D+00 E= 7.274257D-02
MO Center= 1.8D-01, -1.6D-02, -8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.528170 1 C s 41 -3.347848 2 C s
121 -2.041317 5 Cl s 76 2.004724 3 Cl s
16 1.476912 1 C py 78 -1.227108 3 Cl py
43 -1.192940 2 C py 93 -1.139506 4 H s
122 -0.877591 5 Cl px 124 0.481496 5 Cl pz
Vector 33 Occ=0.000000D+00 E= 7.676245D-02
MO Center= -1.7D-01, -1.3D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.295853 1 C s 41 -12.337563 2 C s
121 -6.209998 5 Cl s 16 3.260833 1 C py
15 2.969527 1 C px 17 -2.431422 1 C pz
42 1.853826 2 C px 43 -1.424886 2 C py
93 1.204053 4 H s 78 -0.609187 3 Cl py
Vector 34 Occ=0.000000D+00 E= 7.970684D-02
MO Center= 8.4D-01, 1.4D-02, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.150251 3 Cl pz 17 -0.848137 1 C pz
77 0.588946 3 Cl px 15 -0.471085 1 C px
44 0.460342 2 C pz 75 -0.418167 3 Cl pz
78 0.330982 3 Cl py 16 -0.309800 1 C py
124 -0.310877 5 Cl pz 14 -0.272065 1 C s
Vector 35 Occ=0.000000D+00 E= 8.832153D-02
MO Center= -5.0D-01, -2.8D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.561651 5 Cl pz 17 -1.029440 1 C pz
44 -0.814351 2 C pz 122 0.742738 5 Cl px
79 0.618038 3 Cl pz 41 -0.594012 2 C s
14 0.512319 1 C s 120 -0.429585 5 Cl pz
123 0.417703 5 Cl py 15 -0.363052 1 C px
Vector 36 Occ=0.000000D+00 E= 1.038811D-01
MO Center= 2.3D-01, -4.6D-01, 5.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -5.342788 4 H s 14 4.929894 1 C s
16 -3.469880 1 C py 41 -3.044503 2 C s
121 2.811328 5 Cl s 42 2.366929 2 C px
15 -2.101782 1 C px 17 1.964285 1 C pz
76 1.756404 3 Cl s 77 -1.685015 3 Cl px
Vector 37 Occ=0.000000D+00 E= 1.051035D-01
MO Center= -1.1D+00, -1.2D+00, 8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -11.189369 2 C s 14 10.771123 1 C s
15 3.429210 1 C px 76 2.812615 3 Cl s
93 -2.407733 4 H s 43 -2.079970 2 C py
17 -1.630781 1 C pz 122 -1.274152 5 Cl px
10 -1.012906 1 C s 121 0.838537 5 Cl s
Vector 38 Occ=0.000000D+00 E= 1.186927D-01
MO Center= 2.7D-01, -1.8D+00, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.074312 2 C s 14 -12.238581 1 C s
16 -7.011877 1 C py 43 5.526705 2 C py
121 5.183213 5 Cl s 93 -5.038138 4 H s
76 -4.126208 3 Cl s 17 3.253701 1 C pz
42 -2.798526 2 C px 15 -2.780809 1 C px
Vector 39 Occ=0.000000D+00 E= 1.256923D-01
MO Center= 3.8D-01, 6.4D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.529613 2 C s 14 -4.693598 1 C s
76 -2.445679 3 Cl s 43 2.093982 2 C py
78 2.032505 3 Cl py 16 -1.955799 1 C py
121 1.825315 5 Cl s 123 -1.806882 5 Cl py
77 -1.483397 3 Cl px 122 -1.387661 5 Cl px
Vector 40 Occ=0.000000D+00 E= 1.382327D-01
MO Center= 2.5D-01, -6.1D-01, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.600653 1 C pz 44 -3.411606 2 C pz
124 -1.901278 5 Cl pz 42 -1.811242 2 C px
79 1.738311 3 Cl pz 15 1.626703 1 C px
43 -0.921047 2 C py 122 -0.908476 5 Cl px
16 0.898622 1 C py 77 0.894990 3 Cl px
Vector 41 Occ=0.000000D+00 E= 1.470262D-01
MO Center= -6.1D-01, -8.2D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.997111 2 C s 15 -7.926991 1 C px
93 -5.926690 4 H s 121 -5.602529 5 Cl s
17 3.900377 1 C pz 14 -3.303386 1 C s
42 -3.028708 2 C px 92 -1.806239 4 H s
44 1.741861 2 C pz 76 -1.311413 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.674759D-01
MO Center= 6.3D-01, -9.7D-01, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.213777 1 C s 41 -41.702694 2 C s
42 14.226656 2 C px 15 11.638713 1 C px
44 -7.915657 2 C pz 76 -7.246095 3 Cl s
121 -6.534700 5 Cl s 17 -5.613830 1 C pz
43 2.758866 2 C py 78 2.750461 3 Cl py
Vector 43 Occ=0.000000D+00 E= 1.849801D-01
MO Center= -7.0D-01, -2.2D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 40.599742 2 C s 14 -25.317283 1 C s
121 -12.862859 5 Cl s 15 -11.664022 1 C px
42 -8.229854 2 C px 16 6.662769 1 C py
76 -5.066090 3 Cl s 44 4.122601 2 C pz
123 4.092228 5 Cl py 17 4.065178 1 C pz
Vector 44 Occ=0.000000D+00 E= 2.154029D-01
MO Center= -1.3D-01, -1.0D+00, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.463788 1 C s 121 -30.299349 5 Cl s
41 -28.481085 2 C s 76 20.974961 3 Cl s
16 18.507575 1 C py 43 -13.474132 2 C py
44 4.768186 2 C pz 123 4.754316 5 Cl py
78 -4.365984 3 Cl py 17 -3.998954 1 C pz
Vector 45 Occ=0.000000D+00 E= 2.255423D-01
MO Center= -4.0D-01, -2.2D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.295216 1 C s 41 -32.932961 2 C s
76 14.690045 3 Cl s 121 -13.549813 5 Cl s
43 -5.209282 2 C py 93 -4.472712 4 H s
92 -3.605774 4 H s 42 3.420318 2 C px
123 3.218143 5 Cl py 78 -3.050332 3 Cl py
Vector 46 Occ=0.000000D+00 E= 2.724521D-01
MO Center= -8.6D-02, -5.8D-01, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -38.442984 2 C s 14 37.277104 1 C s
15 11.890681 1 C px 42 9.737091 2 C px
17 -6.555158 1 C pz 10 -4.720435 1 C s
44 -4.690557 2 C pz 37 4.484323 2 C s
93 3.323709 4 H s 121 -3.197870 5 Cl s
Vector 47 Occ=0.000000D+00 E= 3.177185D-01
MO Center= -2.7D-01, 9.2D-02, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.645382 2 C s 14 2.538566 1 C s
17 -0.726373 1 C pz 121 -0.647557 5 Cl s
76 0.521111 3 Cl s 42 0.486174 2 C px
132 0.392936 5 Cl d 0 15 0.354920 1 C px
43 -0.341412 2 C py 133 0.323446 5 Cl d 1
Vector 48 Occ=0.000000D+00 E= 3.330321D-01
MO Center= -1.6D-01, -3.1D-02, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.032023 1 C s 41 -4.656700 2 C s
92 -2.419348 4 H s 42 2.262786 2 C px
76 -1.851928 3 Cl s 16 -1.821657 1 C py
10 1.480310 1 C s 44 -1.477781 2 C pz
121 -1.447438 5 Cl s 93 -1.329737 4 H s
Vector 49 Occ=0.000000D+00 E= 3.524350D-01
MO Center= 2.1D-03, 2.5D-01, -6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.673361 5 Cl pz 75 0.510715 3 Cl pz
124 -0.505136 5 Cl pz 79 -0.459577 3 Cl pz
86 0.366508 3 Cl d -1 44 0.357755 2 C pz
118 0.357436 5 Cl px 131 0.331919 5 Cl d -1
73 0.275768 3 Cl px 122 -0.275477 5 Cl px
Vector 50 Occ=0.000000D+00 E= 3.641555D-01
MO Center= 6.5D-01, -9.3D-02, -3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.821413 5 Cl s 16 -2.868073 1 C py
42 2.620434 2 C px 41 -1.911490 2 C s
44 -1.681952 2 C pz 77 -1.443895 3 Cl px
93 -1.392777 4 H s 43 1.372337 2 C py
76 -1.262402 3 Cl s 73 1.207941 3 Cl px
Vector 51 Occ=0.000000D+00 E= 3.706787D-01
MO Center= 1.4D-01, 4.7D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.366025 2 C s 14 5.079132 1 C s
76 3.372010 3 Cl s 93 -1.908947 4 H s
16 -1.637688 1 C py 92 -1.576004 4 H s
74 -1.475837 3 Cl py 43 -1.283963 2 C py
119 -1.029055 5 Cl py 123 1.018584 5 Cl py
Vector 52 Occ=0.000000D+00 E= 3.777187D-01
MO Center= -3.0D-01, 3.4D-01, 5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.748686 5 Cl s 15 1.731644 1 C px
37 -1.673589 2 C s 118 1.501300 5 Cl px
76 -1.462413 3 Cl s 14 -1.442789 1 C s
16 -1.426696 1 C py 78 1.271691 3 Cl py
122 -1.183639 5 Cl px 119 -1.113953 5 Cl py
Vector 53 Occ=0.000000D+00 E= 3.881373D-01
MO Center= -2.3D-01, 2.6D-01, 4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.221757 5 Cl pz 124 -0.991414 5 Cl pz
79 0.612191 3 Cl pz 118 0.587881 5 Cl px
75 -0.562649 3 Cl pz 117 -0.499561 5 Cl pz
122 -0.467938 5 Cl px 119 0.353232 5 Cl py
87 0.343540 3 Cl d 0 77 0.315307 3 Cl px
Vector 54 Occ=0.000000D+00 E= 4.140370D-01
MO Center= 3.6D-01, 2.4D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.634387 5 Cl pz 124 -0.525615 5 Cl pz
44 -0.492233 2 C pz 86 -0.472434 3 Cl d -1
17 0.434795 1 C pz 118 0.325824 5 Cl px
88 -0.296039 3 Cl d 1 89 0.275787 3 Cl d 2
132 -0.276620 5 Cl d 0 122 -0.267329 5 Cl px
Vector 55 Occ=0.000000D+00 E= 4.258266D-01
MO Center= 5.0D-01, 3.3D-01, -3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.506790 3 Cl pz 79 -1.089309 3 Cl pz
73 0.837621 3 Cl px 72 -0.696562 3 Cl pz
120 0.568545 5 Cl pz 77 -0.542627 3 Cl px
74 0.487561 3 Cl py 70 -0.364141 3 Cl px
117 -0.340420 5 Cl pz 44 0.305762 2 C pz
Vector 56 Occ=0.000000D+00 E= 4.289784D-01
MO Center= 3.3D-01, -3.6D-02, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.236747 2 C s 14 -4.058700 1 C s
76 -3.218089 3 Cl s 37 2.635575 2 C s
74 1.617315 3 Cl py 43 1.445734 2 C py
73 1.364484 3 Cl px 39 1.196957 2 C py
75 -1.196551 3 Cl pz 11 -1.024638 1 C px
Vector 57 Occ=0.000000D+00 E= 4.450025D-01
MO Center= -5.4D-01, 1.3D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.541548 1 C s 41 -9.385502 2 C s
121 -6.403174 5 Cl s 10 4.171611 1 C s
76 3.197570 3 Cl s 119 2.909880 5 Cl py
92 -2.057547 4 H s 105 -2.025427 5 Cl s
93 -1.766108 4 H s 43 -1.566467 2 C py
Vector 58 Occ=0.000000D+00 E= 4.610016D-01
MO Center= 1.1D-02, 1.5D-01, -4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.008796 5 Cl s 14 -2.826517 1 C s
41 -1.977901 2 C s 37 -1.770292 2 C s
15 1.723854 1 C px 74 -1.375301 3 Cl py
12 -1.362656 1 C py 119 -1.318838 5 Cl py
10 -1.192383 1 C s 123 -1.074723 5 Cl py
Vector 59 Occ=0.000000D+00 E= 4.923165D-01
MO Center= -4.2D-01, -5.4D-01, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.420200 5 Cl pz 124 -1.198758 5 Cl pz
13 -0.844578 1 C pz 17 0.833788 1 C pz
118 0.693876 5 Cl px 122 -0.632190 5 Cl px
117 -0.497034 5 Cl pz 15 0.468809 1 C px
40 -0.464705 2 C pz 11 -0.414165 1 C px
Vector 60 Occ=0.000000D+00 E= 5.045439D-01
MO Center= -8.5D-02, -3.2D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.050371 3 Cl pz 13 0.991423 1 C pz
79 0.672313 3 Cl pz 17 -0.605715 1 C pz
9 -0.554030 1 C pz 73 -0.530739 3 Cl px
11 0.493668 1 C px 72 0.433061 3 Cl pz
77 0.374868 3 Cl px 15 -0.358133 1 C px
Vector 61 Occ=0.000000D+00 E= 5.137599D-01
MO Center= -6.4D-01, -1.0D+00, 6.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 14.078739 5 Cl s 16 -9.975269 1 C py
14 -6.542673 1 C s 92 -5.573603 4 H s
76 -5.115815 3 Cl s 41 5.069569 2 C s
43 5.055057 2 C py 93 -3.821077 4 H s
12 -2.667656 1 C py 17 2.466485 1 C pz
Vector 62 Occ=0.000000D+00 E= 5.281887D-01
MO Center= 3.5D-01, 3.2D-02, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 12.766454 5 Cl s 76 -8.994124 3 Cl s
14 -7.735262 1 C s 16 -5.458774 1 C py
41 4.969118 2 C s 43 3.952662 2 C py
38 2.567038 2 C px 15 2.368350 1 C px
123 -2.308038 5 Cl py 12 -2.118608 1 C py
Vector 63 Occ=0.000000D+00 E= 5.409241D-01
MO Center= 7.4D-01, -1.2D+00, -5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.535657 1 C s 41 -14.903504 2 C s
121 -12.480655 5 Cl s 76 6.281546 3 Cl s
16 6.239658 1 C py 10 5.981117 1 C s
37 -4.951910 2 C s 43 -3.045121 2 C py
39 -2.975296 2 C py 12 2.920517 1 C py
Vector 64 Occ=0.000000D+00 E= 5.731096D-01
MO Center= -7.7D-01, -1.1D+00, 6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.837302 2 C s 11 4.457385 1 C px
37 -4.065005 2 C s 92 3.665177 4 H s
14 -3.342844 1 C s 13 -2.707458 1 C pz
38 2.533779 2 C px 15 -2.053696 1 C px
91 2.051258 4 H s 42 -1.942790 2 C px
Vector 65 Occ=0.000000D+00 E= 5.844867D-01
MO Center= 3.3D-01, -1.2D+00, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.975950 2 C pz 44 -1.790426 2 C pz
17 1.609646 1 C pz 13 -1.327128 1 C pz
38 0.907048 2 C px 79 0.903304 3 Cl pz
42 -0.889908 2 C px 75 -0.812968 3 Cl pz
15 0.784081 1 C px 124 -0.768635 5 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.013210D-01
MO Center= 1.2D-01, -8.4D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.500165 1 C s 14 -4.082570 1 C s
37 -3.333669 2 C s 38 2.862858 2 C px
11 2.530940 1 C px 41 2.521376 2 C s
16 2.445487 1 C py 93 2.283841 4 H s
121 -1.944014 5 Cl s 15 -1.536381 1 C px
Vector 67 Occ=0.000000D+00 E= 6.675672D-01
MO Center= -2.6D-01, -7.2D-01, 3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.192512 1 C pz 120 -0.772070 5 Cl pz
11 0.658763 1 C px 14 -0.625978 1 C s
41 0.596668 2 C s 124 0.497475 5 Cl pz
15 -0.465766 1 C px 17 -0.456207 1 C pz
99 -0.417644 4 H pz 118 -0.414010 5 Cl px
Vector 68 Occ=0.000000D+00 E= 6.893156D-01
MO Center= 5.1D-01, -6.2D-03, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.433250 2 C s 14 -8.434799 1 C s
76 -4.187210 3 Cl s 15 -2.093467 1 C px
42 -1.639432 2 C px 43 1.341298 2 C py
74 1.300488 3 Cl py 12 -1.237799 1 C py
105 1.163295 5 Cl s 77 1.122110 3 Cl px
Vector 69 Occ=0.000000D+00 E= 7.165249D-01
MO Center= 7.5D-01, -4.1D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.424473 1 C s 41 -10.173100 2 C s
10 -6.904824 1 C s 76 -5.843506 3 Cl s
42 5.180776 2 C px 37 5.034590 2 C s
15 4.636828 1 C px 38 -3.324876 2 C px
44 -3.184320 2 C pz 43 2.195365 2 C py
Vector 70 Occ=0.000000D+00 E= 7.611047D-01
MO Center= -7.1D-01, -6.8D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.592438 1 C s 41 -11.777237 2 C s
121 -7.158014 5 Cl s 76 5.255192 3 Cl s
12 3.244623 1 C py 91 2.473582 4 H s
43 -2.180878 2 C py 10 -2.081713 1 C s
93 -1.622919 4 H s 123 1.576005 5 Cl py
Vector 71 Occ=0.000000D+00 E= 7.863016D-01
MO Center= -2.0D-01, -9.6D-01, 3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 24.885365 2 C s 14 -19.647979 1 C s
37 -9.073198 2 C s 10 7.846338 1 C s
15 -7.569457 1 C px 42 -5.763857 2 C px
11 4.296176 1 C px 121 -3.822297 5 Cl s
17 3.371339 1 C pz 38 3.012997 2 C px
Vector 72 Occ=0.000000D+00 E= 8.642637D-01
MO Center= 2.4D-01, -6.4D-01, 5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.114061 1 C s 41 -0.914201 2 C s
121 -0.747612 5 Cl s 40 -0.731345 2 C pz
75 0.626210 3 Cl pz 24 -0.518524 1 C d -1
51 -0.505535 2 C d -1 52 0.453427 2 C d 0
76 0.439254 3 Cl s 38 -0.428524 2 C px
Vector 73 Occ=0.000000D+00 E= 8.661512D-01
MO Center= -3.7D-01, -3.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -11.926738 2 C s 14 11.829431 1 C s
10 -5.904302 1 C s 121 -4.626902 5 Cl s
76 3.597326 3 Cl s 37 3.424513 2 C s
105 3.343448 5 Cl s 12 -2.948810 1 C py
16 2.836589 1 C py 43 -2.215135 2 C py
Vector 74 Occ=0.000000D+00 E= 8.798503D-01
MO Center= -2.3D-01, -4.0D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.839738 1 C s 41 -9.153640 2 C s
121 -7.958231 5 Cl s 37 7.321863 2 C s
10 -5.775130 1 C s 16 3.111048 1 C py
11 -2.675027 1 C px 42 2.273832 2 C px
38 -2.230326 2 C px 105 2.189596 5 Cl s
Vector 75 Occ=0.000000D+00 E= 9.267705D-01
MO Center= -5.8D-01, -1.0D+00, 5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.641708 1 C pz 99 -1.024199 4 H pz
40 -0.912595 2 C pz 11 0.724945 1 C px
120 -0.685021 5 Cl pz 38 -0.506091 2 C px
17 -0.493892 1 C pz 97 -0.493331 4 H px
131 0.422746 5 Cl d -1 53 -0.414120 2 C d 1
Vector 76 Occ=0.000000D+00 E= 1.051058D+00
MO Center= -4.1D-01, -7.1D-01, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.825917 1 C s 41 -7.851188 2 C s
121 -5.351458 5 Cl s 37 4.944870 2 C s
76 4.002867 3 Cl s 10 -3.806784 1 C s
11 -3.747068 1 C px 60 -2.283124 3 Cl s
16 1.670905 1 C py 12 1.618416 1 C py
Vector 77 Occ=0.000000D+00 E= 1.089616D+00
MO Center= 3.2D-01, -2.0D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.441571 1 C s 60 3.549638 3 Cl s
37 -3.169283 2 C s 76 -3.131662 3 Cl s
121 -2.542525 5 Cl s 39 -2.178407 2 C py
59 -1.843985 3 Cl s 105 1.451358 5 Cl s
43 1.260398 2 C py 78 1.106515 3 Cl py
Vector 78 Occ=0.000000D+00 E= 1.156786D+00
MO Center= -7.6D-01, 6.2D-02, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.441865 5 Cl s 11 3.957470 1 C px
37 -3.335640 2 C s 12 -3.096647 1 C py
41 2.997132 2 C s 121 -2.796302 5 Cl s
119 -2.304657 5 Cl py 15 -2.208592 1 C px
76 2.183319 3 Cl s 14 -2.087569 1 C s
Vector 79 Occ=0.000000D+00 E= 1.162628D+00
MO Center= -1.0D-01, -9.6D-01, 3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.443177 1 C d 0 13 -1.305700 1 C pz
40 1.281620 2 C pz 26 1.139552 1 C d 1
53 1.018887 2 C d 1 52 1.011164 2 C d 0
38 0.811810 2 C px 54 -0.705049 2 C d 2
17 0.656196 1 C pz 12 -0.633824 1 C py
Vector 80 Occ=0.000000D+00 E= 1.210997D+00
MO Center= 2.1D-01, -7.6D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.243383 1 C s 76 3.453350 3 Cl s
60 -3.201440 3 Cl s 105 -2.866956 5 Cl s
38 2.721750 2 C px 121 -2.427811 5 Cl s
37 -2.272071 2 C s 11 1.957687 1 C px
12 1.931174 1 C py 13 -1.540856 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.217012D+00
MO Center= -1.4D-01, -8.6D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.522572 1 C s 24 -1.306604 1 C d -1
105 -1.166141 5 Cl s 76 1.099755 3 Cl s
60 -1.031911 3 Cl s 38 0.927788 2 C px
23 -0.908792 1 C d -2 12 0.808719 1 C py
50 0.799478 2 C d -2 121 -0.792569 5 Cl s
Vector 82 Occ=0.000000D+00 E= 1.276135D+00
MO Center= -4.0D-01, -8.4D-01, 4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.671040 1 C s 37 -8.964120 2 C s
105 -4.334116 5 Cl s 12 3.652855 1 C py
39 -3.360643 2 C py 60 3.034892 3 Cl s
121 -2.930216 5 Cl s 92 2.651934 4 H s
16 2.610376 1 C py 13 -1.982845 1 C pz
Vector 83 Occ=0.000000D+00 E= 1.319256D+00
MO Center= 5.0D-01, -1.0D+00, 1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.204054 2 C s 41 -7.182420 2 C s
14 6.871116 1 C s 10 -5.682184 1 C s
38 -5.326927 2 C px 11 -4.543883 1 C px
40 2.695970 2 C pz 42 2.565527 2 C px
105 -2.164324 5 Cl s 13 2.093058 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.415743D+00
MO Center= -6.4D-01, -1.4D+00, 7.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.404072 1 C s 14 -8.873988 1 C s
41 7.422120 2 C s 37 -5.288017 2 C s
121 5.182653 5 Cl s 92 -3.892172 4 H s
16 -3.344363 1 C py 91 -2.801884 4 H s
12 -2.337433 1 C py 38 2.061937 2 C px
Vector 85 Occ=0.000000D+00 E= 1.493355D+00
MO Center= -4.6D-01, -8.5D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.729324 1 C s 91 -5.443115 4 H s
41 -3.292222 2 C s 27 -2.307158 1 C d 2
39 -2.149851 2 C py 23 2.113803 1 C d -2
24 -2.029791 1 C d -1 37 -1.892219 2 C s
76 1.759474 3 Cl s 33 1.673295 2 C s
Vector 86 Occ=0.000000D+00 E= 1.610868D+00
MO Center= 1.3D-01, -9.7D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.788533 2 C s 10 -5.156823 1 C s
41 -3.412334 2 C s 23 2.997133 1 C d -2
14 2.892303 1 C s 60 -2.794852 3 Cl s
105 2.631324 5 Cl s 50 2.103449 2 C d -2
116 -1.995451 5 Cl py 51 -1.490308 2 C d -1
Vector 87 Occ=0.000000D+00 E= 2.152074D+00
MO Center= 2.1D-01, 3.6D-01, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.355794 3 Cl pz 69 1.264505 3 Cl pz
117 -1.148103 5 Cl pz 114 1.061687 5 Cl pz
75 0.769801 3 Cl pz 70 -0.690144 3 Cl px
67 0.641725 3 Cl px 120 0.621158 5 Cl pz
115 -0.579374 5 Cl px 112 0.533636 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.194108D+00
MO Center= -9.3D-02, 4.4D-01, -7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.428861 5 Cl pz 114 -1.243285 5 Cl pz
72 -1.203081 3 Cl pz 69 1.075790 3 Cl pz
120 -0.836918 5 Cl pz 75 0.737784 3 Cl pz
115 0.699687 5 Cl px 70 -0.610760 3 Cl px
112 -0.609140 5 Cl px 67 0.546462 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.198885D+00
MO Center= 6.3D-01, 4.0D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.417656 2 C s 14 -3.571272 1 C s
15 -1.985616 1 C px 42 -1.593615 2 C px
70 1.558506 3 Cl px 67 -1.368552 3 Cl px
37 -1.317627 2 C s 10 1.150951 1 C s
73 -1.014125 3 Cl px 44 0.919132 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.230393D+00
MO Center= 1.3D-01, 3.7D-01, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.668299 5 Cl s 14 -1.364794 1 C s
16 -0.968595 1 C py 71 0.561909 3 Cl py
128 0.557653 5 Cl d 1 41 0.502903 2 C s
83 0.488673 3 Cl d 1 68 -0.472413 3 Cl py
93 -0.457886 4 H s 37 0.418395 2 C s
Vector 91 Occ=0.000000D+00 E= 2.236954D+00
MO Center= 2.9D-02, 4.0D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.536881 5 Cl d 0 117 0.479942 5 Cl pz
83 -0.425819 3 Cl d 1 14 -0.411473 1 C s
114 -0.405406 5 Cl pz 41 0.400346 2 C s
81 -0.379918 3 Cl d -1 128 0.365389 5 Cl d 1
84 0.360602 3 Cl d 2 132 -0.352976 5 Cl d 0
Vector 92 Occ=0.000000D+00 E= 2.250190D+00
MO Center= -5.7D-01, 4.1D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.844529 2 C s 10 1.765451 1 C s
14 -1.555281 1 C s 115 -1.361067 5 Cl px
71 -1.050548 3 Cl py 112 1.019101 5 Cl px
37 -0.943299 2 C s 68 0.848743 3 Cl py
117 0.836992 5 Cl pz 113 0.824241 5 Cl py
Vector 93 Occ=0.000000D+00 E= 2.300396D+00
MO Center= -4.6D-02, 3.2D-01, -6.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.569868 5 Cl d 0 72 0.428528 3 Cl pz
117 -0.426227 5 Cl pz 83 0.415841 3 Cl d 1
132 -0.407440 5 Cl d 0 81 0.405292 3 Cl d -1
69 -0.363623 3 Cl pz 84 -0.342109 3 Cl d 2
114 0.343408 5 Cl pz 128 0.329687 5 Cl d 1
Vector 94 Occ=0.000000D+00 E= 2.337516D+00
MO Center= 3.1D-01, 4.6D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.620271 5 Cl s 14 1.607205 1 C s
37 -1.160047 2 C s 76 -1.112689 3 Cl s
70 -1.099035 3 Cl px 10 1.006878 1 C s
115 0.860686 5 Cl px 60 0.852460 3 Cl s
67 0.833267 3 Cl px 16 0.824705 1 C py
Vector 95 Occ=0.000000D+00 E= 2.357594D+00
MO Center= 2.3D-01, 2.9D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.541387 2 C s 14 -2.252901 1 C s
121 -1.505114 5 Cl s 10 -1.424977 1 C s
15 -1.225172 1 C px 37 1.212844 2 C s
38 -0.909466 2 C px 42 -0.806131 2 C px
115 0.787471 5 Cl px 80 0.649382 3 Cl d -2
Vector 96 Occ=0.000000D+00 E= 2.377550D+00
MO Center= 4.1D-01, 3.5D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.797505 1 C s 121 -0.672470 5 Cl s
41 -0.619096 2 C s 82 0.565558 3 Cl d 0
81 -0.535096 3 Cl d -1 126 -0.497449 5 Cl d -1
87 -0.486264 3 Cl d 0 86 0.466513 3 Cl d -1
131 0.449459 5 Cl d -1 80 -0.404173 3 Cl d -2
Vector 97 Occ=0.000000D+00 E= 2.385595D+00
MO Center= -2.4D-01, 4.3D-01, 1.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.284229 1 C s 41 -5.046294 2 C s
121 -4.792859 5 Cl s 76 2.781456 3 Cl s
16 2.519178 1 C py 37 2.090961 2 C s
10 -1.946452 1 C s 43 -1.866818 2 C py
71 1.140488 3 Cl py 116 -1.028251 5 Cl py
Vector 98 Occ=0.000000D+00 E= 2.429668D+00
MO Center= -3.6D-01, 3.7D-01, 9.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -0.674756 5 Cl d -1 126 0.628747 5 Cl d -1
14 0.516974 1 C s 41 -0.478604 2 C s
13 -0.458254 1 C pz 82 0.449052 3 Cl d 0
40 0.444794 2 C pz 134 0.429779 5 Cl d 2
133 -0.422671 5 Cl d 1 129 -0.417470 5 Cl d 2
Vector 99 Occ=0.000000D+00 E= 2.431273D+00
MO Center= 1.5D-01, 2.8D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.603256 1 C s 41 -5.168422 2 C s
37 2.490376 2 C s 121 -2.357377 5 Cl s
76 2.345022 3 Cl s 10 -2.258452 1 C s
11 -1.315905 1 C px 43 -0.875583 2 C py
13 0.833272 1 C pz 71 0.661703 3 Cl py
Vector 100 Occ=0.000000D+00 E= 2.534191D+00
MO Center= -4.7D-01, 3.2D-01, 1.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.598162 5 Cl s 76 -2.433298 3 Cl s
37 2.385280 2 C s 10 -2.158070 1 C s
16 -2.151913 1 C py 11 -1.469227 1 C px
43 1.330279 2 C py 14 -0.996950 1 C s
42 0.954494 2 C px 38 -0.907593 2 C px
Vector 101 Occ=0.000000D+00 E= 2.595305D+00
MO Center= -7.0D-02, -9.5D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.049772 1 C pz 36 0.892119 2 C pz
5 -0.848760 1 C pz 32 -0.742426 2 C pz
7 0.494312 1 C px 34 0.440897 2 C px
3 -0.419701 1 C px 40 -0.417523 2 C pz
13 -0.386644 1 C pz 30 -0.377448 2 C px
Vector 102 Occ=0.000000D+00 E= 2.612031D+00
MO Center= 2.0D-01, -1.8D-01, -4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.471032 1 C s 41 -3.305335 2 C s
37 3.040805 2 C s 105 -2.620354 5 Cl s
60 -2.249268 3 Cl s 121 -2.152799 5 Cl s
12 2.010800 1 C py 71 1.567567 3 Cl py
116 1.521883 5 Cl py 8 1.283422 1 C py
Vector 103 Occ=0.000000D+00 E= 2.662346D+00
MO Center= -7.4D-01, -4.1D-01, 4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.852772 1 C s 14 -4.961902 1 C s
105 -4.525143 5 Cl s 116 3.006614 5 Cl py
41 2.921573 2 C s 91 -2.923348 4 H s
37 -2.252359 2 C s 60 1.543006 3 Cl s
113 -1.483627 5 Cl py 11 -1.469347 1 C px
Vector 104 Occ=0.000000D+00 E= 2.674900D+00
MO Center= -1.4D-01, -9.8D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.272721 1 C s 41 -6.686631 2 C s
91 3.723637 4 H s 12 3.161503 1 C py
105 -2.395452 5 Cl s 39 -2.007103 2 C py
60 1.679166 3 Cl s 42 1.460348 2 C px
15 1.224855 1 C px 121 -1.168892 5 Cl s
Vector 105 Occ=0.000000D+00 E= 2.770236D+00
MO Center= 5.9D-02, -9.4D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.240673 2 C pz 9 -1.127006 1 C pz
32 -0.860992 2 C pz 5 0.767910 1 C pz
34 0.621022 2 C px 7 -0.558672 1 C px
17 -0.488528 1 C pz 44 0.464416 2 C pz
40 -0.460100 2 C pz 30 -0.428367 2 C px
Vector 106 Occ=0.000000D+00 E= 2.952750D+00
MO Center= -5.5D-02, -9.7D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.584233 2 C s 27 1.043237 1 C d 2
38 -0.963162 2 C px 91 -0.913359 4 H s
33 -0.883238 2 C s 11 -0.874136 1 C px
41 0.854208 2 C s 26 0.751894 1 C d 1
54 0.715196 2 C d 2 53 0.672554 2 C d 1
Vector 107 Occ=0.000000D+00 E= 2.976598D+00
MO Center= -4.6D-02, -9.6D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.566222 1 C d 0 48 -0.484601 2 C d 1
47 -0.432702 2 C d 0 21 0.425944 1 C d 1
25 -0.425000 1 C d 0 22 -0.360311 1 C d 2
27 0.297665 1 C d 2 49 0.288851 2 C d 2
53 0.286111 2 C d 1 52 0.271011 2 C d 0
Vector 108 Occ=0.000000D+00 E= 3.058194D+00
MO Center= 1.1D-02, -9.9D-01, 2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.553262 2 C s 37 -5.491257 2 C s
10 5.416896 1 C s 14 -5.423387 1 C s
15 -2.285563 1 C px 11 1.987260 1 C px
42 -1.427192 2 C px 105 -1.405270 5 Cl s
17 1.312254 1 C pz 13 -1.293705 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.115800D+00
MO Center= -2.6D-01, -9.8D-01, 4.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.708072 1 C d -1 24 -0.516838 1 C d -1
46 0.442259 2 C d -1 18 0.374626 1 C d -2
13 -0.371138 1 C pz 120 0.327800 5 Cl pz
23 -0.312606 1 C d -2 14 0.308032 1 C s
47 -0.302584 2 C d 0 96 -0.283032 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.214027D+00
MO Center= 4.3D-02, -8.3D-01, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.856216 2 C s 41 -3.563325 2 C s
10 -2.935287 1 C s 14 2.634986 1 C s
35 1.848203 2 C py 23 -1.610304 1 C d -2
60 -1.506364 3 Cl s 121 1.342447 5 Cl s
11 -1.023258 1 C px 24 0.965122 1 C d -1
Vector 111 Occ=0.000000D+00 E= 3.271396D+00
MO Center= -2.1D-01, -1.0D+00, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.884167 1 C s 14 -3.827873 1 C s
105 -3.491671 5 Cl s 41 2.942510 2 C s
37 -2.180712 2 C s 116 1.652593 5 Cl py
12 1.430504 1 C py 27 -1.320438 1 C d 2
91 -1.280375 4 H s 115 -1.183719 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.334357D+00
MO Center= 2.7D-01, -1.0D+00, 1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -0.803250 1 C s 46 -0.771326 2 C d -1
10 0.761249 1 C s 24 -0.645398 1 C d -1
41 0.612350 2 C s 51 0.580471 2 C d -1
19 0.496339 1 C d -1 50 0.418509 2 C d -2
45 -0.396337 2 C d -2 47 0.394848 2 C d 0
Vector 113 Occ=0.000000D+00 E= 3.340099D+00
MO Center= 1.8D-01, -8.2D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.506384 1 C s 10 5.189404 1 C s
41 4.436156 2 C s 37 -2.769456 2 C s
11 1.841634 1 C px 34 1.804162 2 C px
60 -1.681195 3 Cl s 91 -1.569002 4 H s
38 1.548116 2 C px 15 -1.324348 1 C px
Vector 114 Occ=0.000000D+00 E= 3.386981D+00
MO Center= 1.0D-01, -1.1D+00, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.827473 2 C s 10 -3.768040 1 C s
105 1.496077 5 Cl s 60 -1.486642 3 Cl s
12 -1.344950 1 C py 38 -1.324391 2 C px
39 1.315948 2 C py 92 -1.273193 4 H s
11 -1.227468 1 C px 8 -1.188456 1 C py
Vector 115 Occ=0.000000D+00 E= 3.496862D+00
MO Center= -2.6D-01, -8.3D-01, 3.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.038651 2 C s 14 -5.249527 1 C s
37 -5.142192 2 C s 10 4.572358 1 C s
38 2.782202 2 C px 11 2.591895 1 C px
7 2.361572 1 C px 15 -1.756417 1 C px
105 1.752595 5 Cl s 42 -1.679968 2 C px
Vector 116 Occ=0.000000D+00 E= 3.553248D+00
MO Center= 5.9D-02, -9.9D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.729122 1 C pz 40 -0.677001 2 C pz
47 0.561383 2 C d 0 52 -0.527862 2 C d 0
48 0.524759 2 C d 1 20 0.493027 1 C d 0
25 -0.489474 1 C d 0 53 -0.483899 2 C d 1
21 0.468663 1 C d 1 26 -0.453137 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.558201D+00
MO Center= -3.5D-01, -8.4D-01, 4.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.543118 4 H s 41 3.279455 2 C s
14 -2.672574 1 C s 8 2.417641 1 C py
10 -1.821232 1 C s 7 1.424719 1 C px
9 -1.365961 1 C pz 27 1.347712 1 C d 2
24 1.271415 1 C d -1 23 -1.199983 1 C d -2
Vector 118 Occ=0.000000D+00 E= 3.640847D+00
MO Center= 2.6D-01, -1.1D+00, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.069229 1 C s 121 -2.605274 5 Cl s
41 -2.442008 2 C s 23 1.603797 1 C d -2
50 1.342633 2 C d -2 16 1.259239 1 C py
76 1.162878 3 Cl s 39 -1.144086 2 C py
37 -1.075680 2 C s 105 0.947841 5 Cl s
Vector 119 Occ=0.000000D+00 E= 3.852637D+00
MO Center= -9.6D-01, -1.6D+00, 9.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.021057 4 H pz 99 -0.868954 4 H pz
94 0.509753 4 H px 97 -0.434648 4 H px
13 0.375452 1 C pz 20 -0.329280 1 C d 0
25 0.326406 1 C d 0 19 0.299970 1 C d -1
24 -0.300303 1 C d -1 95 0.270949 4 H py
Vector 120 Occ=0.000000D+00 E= 3.941185D+00
MO Center= -9.7D-01, -1.7D+00, 9.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.043451 1 C s 37 2.486673 2 C s
11 -2.144281 1 C px 10 -2.100312 1 C s
121 -1.905494 5 Cl s 41 -1.882631 2 C s
12 1.267398 1 C py 38 -1.234413 2 C px
94 -1.020178 4 H px 97 1.012055 4 H px
Vector 121 Occ=0.000000D+00 E= 4.368393D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.368610 1 C s 7 -1.665809 1 C px
105 -1.531033 5 Cl s 34 -1.280850 2 C px
121 1.096918 5 Cl s 91 -0.981528 4 H s
92 -0.876944 4 H s 116 0.850385 5 Cl py
41 -0.838440 2 C s 9 0.735249 1 C pz
Vector 122 Occ=0.000000D+00 E= 4.802049D+00
MO Center= -7.0D-01, -1.4D+00, 7.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.233533 2 C s 10 2.044926 1 C s
14 -2.014728 1 C s 92 -1.401850 4 H s
7 1.330869 1 C px 16 -1.212258 1 C py
37 -1.193648 2 C s 121 1.182153 5 Cl s
34 1.001726 2 C px 95 0.921843 4 H py
Vector 123 Occ=0.000000D+00 E= 9.568401D+00
MO Center= 1.1D+00, 3.8D-01, -6.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.028179 3 Cl s 57 -2.538464 3 Cl s
76 -2.156716 3 Cl s 59 -1.961127 3 Cl s
60 1.736871 3 Cl s 41 1.354288 2 C s
103 1.002445 5 Cl s 102 -0.839562 5 Cl s
14 0.799222 1 C s 37 -0.718024 2 C s
Vector 124 Occ=0.000000D+00 E= 9.761002D+00
MO Center= -1.0D+00, 4.0D-01, 4.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.102847 5 Cl s 121 -2.669593 5 Cl s
102 -2.559273 5 Cl s 104 -2.118833 5 Cl s
14 1.756704 1 C s 105 1.395854 5 Cl s
76 1.200694 3 Cl s 58 -1.023465 3 Cl s
16 0.905048 1 C py 57 0.846205 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.325834D+01
MO Center= 1.2D-01, -9.7D-01, 2.0D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.707668 2 C s 28 1.575965 2 C s
2 -1.382166 1 C s 14 -1.333017 1 C s
1 1.276426 1 C s 41 1.153083 2 C s
10 0.802415 1 C s 37 -0.776714 2 C s
91 -0.647657 4 H s 33 0.628364 2 C s
Vector 126 Occ=0.000000D+00 E= 2.380881D+01
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.747905 1 C s 1 -1.580634 1 C s
29 -1.418759 2 C s 28 1.282574 2 C s
6 -0.679111 1 C s 33 0.572811 2 C s
10 -0.528948 1 C s 34 -0.430739 2 C px
7 -0.340342 1 C px 12 0.302729 1 C py
Vector 127 Occ=0.000000D+00 E= 2.560635D+01
MO Center= 6.4D-01, 3.8D-01, -4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.559530 3 Cl pz 63 2.534741 3 Cl pz
69 -1.800036 3 Cl pz 111 1.555445 5 Cl pz
108 1.540470 5 Cl pz 64 1.290689 3 Cl px
61 1.278191 3 Cl px 114 -1.094771 5 Cl pz
72 0.937388 3 Cl pz 67 -0.907772 3 Cl px
Vector 128 Occ=0.000000D+00 E= 2.571612D+01
MO Center= -5.8D-01, 4.0D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.562784 5 Cl pz 108 2.540794 5 Cl pz
114 -1.821377 5 Cl pz 66 -1.566917 3 Cl pz
63 -1.553366 3 Cl pz 109 1.283258 5 Cl px
106 1.272245 5 Cl px 69 1.112169 3 Cl pz
117 0.996107 5 Cl pz 112 -0.912001 5 Cl px
Vector 129 Occ=0.000000D+00 E= 2.575476D+01
MO Center= 1.2D+00, 3.7D-01, -7.0D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.586361 3 Cl px 61 2.564809 3 Cl px
41 2.185827 2 C s 65 -1.996113 3 Cl py
62 -1.979691 3 Cl py 14 -1.951663 1 C s
67 -1.839454 3 Cl px 68 1.423304 3 Cl py
70 0.993965 3 Cl px 15 -0.799857 1 C px
Vector 130 Occ=0.000000D+00 E= 2.593975D+01
MO Center= -1.2D+00, 4.1D-01, 4.6D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.394283 5 Cl px 106 2.378687 5 Cl px
112 -1.733321 5 Cl px 110 1.701097 5 Cl py
107 1.690194 5 Cl py 111 -1.650272 5 Cl pz
108 -1.639571 5 Cl pz 113 -1.232946 5 Cl py
114 1.195103 5 Cl pz 115 1.030497 5 Cl px
Vector 131 Occ=0.000000D+00 E= 2.676466D+01
MO Center= 7.8D-01, 3.5D-01, -4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.342113 3 Cl py 65 2.338722 3 Cl py
68 -1.818145 3 Cl py 61 1.576068 3 Cl px
64 1.574010 3 Cl px 63 -1.396398 3 Cl pz
66 -1.394490 3 Cl pz 71 1.344560 3 Cl py
107 1.248051 5 Cl py 110 1.246258 5 Cl py
Vector 132 Occ=0.000000D+00 E= 2.713026D+01
MO Center= -7.2D-01, 3.7D-01, 2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.757351 1 C s 107 2.729028 5 Cl py
110 2.715801 5 Cl py 105 -2.604428 5 Cl s
14 -2.525251 1 C s 37 -2.248799 2 C s
113 -2.187232 5 Cl py 41 1.995154 2 C s
116 1.963447 5 Cl py 106 -1.653961 5 Cl px
Vector 133 Occ=0.000000D+00 E= 2.148621D+02
MO Center= 1.1D+00, 3.7D-01, -6.5D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.829880 3 Cl s 55 -1.470944 3 Cl s
57 -1.389058 3 Cl s 58 0.949416 3 Cl s
101 0.576797 5 Cl s 76 -0.495152 3 Cl s
100 -0.463675 5 Cl s 59 -0.446368 3 Cl s
102 -0.437753 5 Cl s 60 0.393114 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.150852D+02
MO Center= -1.1D+00, 4.1D-01, 4.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.832202 5 Cl s 100 -1.471444 5 Cl s
102 -1.401160 5 Cl s 103 0.972900 5 Cl s
121 -0.620132 5 Cl s 56 -0.577583 3 Cl s
104 -0.483913 5 Cl s 55 0.463841 3 Cl s
57 0.441736 3 Cl s 14 0.411197 1 C s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.993 1.000 0.969 0.976
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 0.999 0.997 0.996 0.988 0.985 0.998 0.969
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 24 23 25 26 27 28 29 30
overlap 0.996 0.993 0.965 0.996 0.996 0.967 0.965 0.993 0.973 0.996
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 0.963 0.976 0.975 0.990 0.988 0.898 0.934 0.956 0.985 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.988 0.986 0.989 0.982 0.987 0.993 0.998 0.995 0.997 0.980
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 56 55 57 58 59 61
overlap 0.987 0.992 0.998 0.997 0.986 0.992 0.998 0.989 0.992 0.701
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 61 62 64 65 66 67 68 69 70
overlap 0.992 0.633 0.852 0.931 0.993 0.918 0.996 0.994 0.994 0.957
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 79 78 80
overlap 0.946 0.991 0.984 0.996 0.997 0.987 0.981 0.960 0.959 0.974
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 89 88 90
overlap 0.980 0.988 0.988 0.996 0.993 0.997 0.999 0.894 0.896 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.999 0.995 0.999 0.990 0.990 0.994 0.991 0.996 0.995 0.999
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 0.999 0.716 0.715 0.998 0.999 0.995 0.994 0.990 0.983
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.989 0.984 0.966 0.953 0.988 0.997 0.971 0.977 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7591 (Exact = 0.7500)
center of mass
--------------
x = 0.02151904 y = 0.04981287 z = -0.02411439
moments of inertia (a.u.)
------------------
254.055776324628 2.516819005808 235.142379740264
2.516819005808 598.905699811247 32.818961446790
235.142379740264 32.818961446790 600.993651330212
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 -0.309464 -1.003634 0.694171 0.000000
1 0 1 0 -0.119788 0.899424 -1.019212 0.000000
1 0 0 1 0.190758 0.266580 -0.075823 0.000000
2 2 0 0 -27.321506 -131.914518 -127.718490 232.311501
2 1 1 0 1.113901 1.166646 -2.156139 2.103394
2 1 0 1 -0.599826 58.338159 57.475419 -116.413404
2 0 2 0 -25.750514 -50.987138 -43.880749 69.117373
2 0 1 1 -1.160025 9.164762 9.133267 -19.458053
2 0 0 2 -27.342212 -45.863678 -44.718131 63.239597
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.087974 -1.702232 1.006653 -0.069025 0.153816 -0.006468
2 C 1.139729 -1.920306 -0.069773 -0.031706 -0.017137 0.019824
3 Cl 2.554378 0.694508 -1.456680 -0.009106 0.019703 -0.000417
4 H -1.964259 -3.327207 1.876910 0.001327 0.009268 -0.003393
5 Cl -2.457100 0.779753 1.015610 0.108510 -0.165650 -0.009545
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.74 |
----------------------------------------
| WALL | 0.01 | 4.75 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -996.63900971 0.0D+00 0.19749 0.06542 0.00000 0.00000 40.0
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 1.31433 -0.04524
2 Stretch 1 4 1.08006 -0.00939
3 Stretch 1 5 1.49999 -0.19749
4 Stretch 2 3 1.73599 0.01195
5 Bend 1 2 3 120.00082 -0.03146
6 Bend 2 1 4 119.99781 0.01109
7 Bend 2 1 5 120.76169 -0.01864
8 Bend 4 1 5 119.23570 0.00754
9 Torsion 3 2 1 4 -179.72358 -0.00033
10 Torsion 3 2 1 5 1.07966 0.00032
Restricting large step in mode 4 eval= 6.9D-02 step= 4.6D-01 new= 3.0D-01
Restricting large step in mode 5 eval= 7.0D-02 step=-3.2D-01 new=-3.0D-01
Restricting large step in mode 9 eval= 6.0D-01 step= 3.3D-01 new= 3.0D-01
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=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 40.6
Time prior to 1st pass: 40.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6488862053 -1.17D+03 3.68D-03 4.67D-02 43.1
3.47D-03 4.59D-02
d= 0,ls=0.0,diis 2 -996.6742557223 -2.54D-02 1.75D-03 9.81D-03 45.7
1.49D-03 9.75D-03
d= 0,ls=0.0,diis 3 -996.6694242793 4.83D-03 7.14D-04 1.96D-02 48.2
6.53D-04 1.89D-02
d= 0,ls=0.0,diis 4 -996.6782790379 -8.85D-03 4.81D-04 1.50D-03 50.6
3.70D-04 1.38D-03
d= 0,ls=0.0,diis 5 -996.6791582805 -8.79D-04 1.68D-04 7.14D-05 53.0
1.68D-04 7.16D-05
d= 0,ls=0.0,diis 6 -996.6791875955 -2.93D-05 7.70D-05 1.96D-05 55.5
6.48D-05 1.74D-05
d= 0,ls=0.0,diis 7 -996.6791972233 -9.63D-06 1.41D-05 1.10D-06 57.9
1.73D-05 1.17D-06
d= 0,ls=0.0,diis 8 -996.6791977797 -5.56D-07 6.37D-06 1.46D-07 60.3
6.48D-06 1.31D-07
Total DFT energy = -996.679197779674
One electron energy = -1714.826309650288
Coulomb energy = 613.302190305526
Exchange-Corr. energy = -67.120652555758
Nuclear repulsion energy = 171.965574120846
Numeric. integr. density = 46.999999696065
Total iterative time = 19.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007367D+02
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653733 3 Cl s 55 0.411800 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007189D+02
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653728 5 Cl s 100 0.411802 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.982044D+00
MO Center= 6.3D-01, -9.6D-01, -6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563103 2 C s 29 0.462569 2 C s
41 0.031879 2 C s 14 -0.031672 1 C s
Vector 4 Occ=1.000000D+00 E=-9.959339D+00
MO Center= -5.9D-01, -8.7D-01, 5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563324 1 C s 2 0.462228 1 C s
Vector 5 Occ=1.000000D+00 E=-9.227914D+00
MO Center= 1.5D+00, 2.6D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610043 3 Cl s 57 0.496309 3 Cl s
56 -0.326386 3 Cl s 55 -0.121771 3 Cl s
59 0.062796 3 Cl s 76 0.045477 3 Cl s
60 -0.030363 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.212749D+00
MO Center= -1.6D+00, 4.6D-01, 6.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609811 5 Cl s 102 0.496270 5 Cl s
101 -0.326361 5 Cl s 100 -0.121757 5 Cl s
104 0.063543 5 Cl s 121 0.045414 5 Cl s
105 -0.030102 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.054802D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.981829 3 Cl py 61 0.530772 3 Cl px
63 -0.520996 3 Cl pz 65 0.264882 3 Cl py
64 0.143200 3 Cl px 66 -0.140560 3 Cl pz
68 0.043576 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.044731D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.982691 3 Cl px 62 -0.684584 3 Cl py
63 -0.288977 3 Cl pz 64 0.265039 3 Cl px
65 -0.184632 3 Cl py 66 -0.077941 3 Cl pz
67 0.043264 3 Cl px 68 -0.030166 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.043034D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.078362 3 Cl pz 61 0.519935 3 Cl px
62 0.291146 3 Cl py 66 0.290827 3 Cl pz
64 0.140223 3 Cl px 65 0.078520 3 Cl py
69 0.047413 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.039976D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.965089 5 Cl py 106 -0.755696 5 Cl px
110 0.260368 5 Cl py 109 -0.203876 5 Cl px
108 0.119385 5 Cl pz 113 0.043030 5 Cl py
112 -0.033685 5 Cl px 111 0.032208 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.028306D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.073283 5 Cl pz 106 0.533451 5 Cl px
111 0.289461 5 Cl pz 107 0.284940 5 Cl py
109 0.143870 5 Cl px 110 0.076848 5 Cl py
114 0.047373 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.027441D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.813459 5 Cl px 107 0.710289 5 Cl py
108 -0.592882 5 Cl pz 109 0.219386 5 Cl px
110 0.191561 5 Cl py 111 -0.159897 5 Cl pz
112 0.035864 5 Cl px 113 0.031330 5 Cl py
114 -0.026143 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.471656D-01
MO Center= -3.0D-01, -1.0D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.379574 5 Cl s 105 0.343353 5 Cl s
59 0.294686 3 Cl s 60 0.267119 3 Cl s
103 -0.252825 5 Cl s 6 0.237259 1 C s
33 0.198414 2 C s 58 -0.195021 3 Cl s
14 0.144928 1 C s 102 -0.136578 5 Cl s
Vector 14 Occ=1.000000D+00 E=-8.144015D-01
MO Center= 3.6D-01, 6.3D-02, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.460308 3 Cl s 60 0.413792 3 Cl s
104 -0.341704 5 Cl s 105 -0.314934 5 Cl s
58 -0.301982 3 Cl s 103 0.226271 5 Cl s
76 -0.188520 3 Cl s 57 -0.162917 3 Cl s
14 0.136421 1 C s 33 0.134900 2 C s
Vector 15 Occ=1.000000D+00 E=-6.752945D-01
MO Center= -1.2D-01, -5.8D-01, 2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.303239 1 C s 33 0.303271 2 C s
104 -0.284442 5 Cl s 105 -0.283771 5 Cl s
59 -0.235706 3 Cl s 60 -0.234924 3 Cl s
37 0.195252 2 C s 103 0.183548 5 Cl s
10 0.162874 1 C s 58 0.151152 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.215899D-01
MO Center= -5.5D-03, -3.6D-01, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.278577 2 C s 41 -0.255890 2 C s
14 0.247987 1 C s 60 -0.246170 3 Cl s
37 0.243076 2 C s 6 -0.217899 1 C s
105 0.207626 5 Cl s 59 -0.204775 3 Cl s
10 -0.191894 1 C s 104 0.166413 5 Cl s
Vector 17 Occ=1.000000D+00 E=-4.491379D-01
MO Center= -7.1D-01, -4.8D-02, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.272670 5 Cl py 115 -0.231543 5 Cl px
105 0.221803 5 Cl s 8 -0.197564 1 C py
107 -0.179641 5 Cl py 104 0.161729 5 Cl s
106 0.152326 5 Cl px 113 0.131887 5 Cl py
4 -0.129453 1 C py 71 0.125350 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.370361D-01
MO Center= 1.3D-01, -5.5D-01, 8.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.259444 3 Cl py 14 -0.197938 1 C s
34 -0.198814 2 C px 41 0.184918 2 C s
91 -0.178364 4 H s 62 -0.170405 3 Cl py
7 0.142554 1 C px 8 0.132175 1 C py
37 -0.130469 2 C s 115 0.130218 5 Cl px
Vector 19 Occ=1.000000D+00 E=-3.689663D-01
MO Center= -2.8D-03, -2.0D-01, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.259669 3 Cl pz 117 0.255423 5 Cl pz
36 0.166711 2 C pz 9 0.164408 1 C pz
63 -0.159488 3 Cl pz 108 -0.157903 5 Cl pz
75 0.130931 3 Cl pz 115 0.128317 5 Cl px
120 0.128408 5 Cl pz 70 0.127281 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.407924D-01
MO Center= 1.1D+00, -1.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.417702 1 C s 70 0.418480 3 Cl px
41 -0.412134 2 C s 61 -0.260194 3 Cl px
73 0.232629 3 Cl px 37 0.218685 2 C s
71 -0.197907 3 Cl py 67 0.194268 3 Cl px
35 -0.159572 2 C py 72 -0.149588 3 Cl pz
Vector 21 Occ=1.000000D+00 E=-3.287980D-01
MO Center= 7.2D-02, 2.1D-01, -9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.353603 3 Cl pz 117 -0.324498 5 Cl pz
63 -0.217958 3 Cl pz 108 0.201048 5 Cl pz
75 0.199425 3 Cl pz 120 -0.182656 5 Cl pz
70 0.170120 3 Cl px 115 -0.164492 5 Cl px
69 0.162554 3 Cl pz 114 -0.149134 5 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.932028D-01
MO Center= -1.4D+00, 2.3D-01, 6.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.414316 2 C s 14 0.379093 1 C s
115 0.343117 5 Cl px 116 0.326662 5 Cl py
117 -0.262055 5 Cl pz 118 0.221359 5 Cl px
106 -0.210110 5 Cl px 119 0.206721 5 Cl py
107 -0.204568 5 Cl py 120 -0.167909 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.429314D-01
MO Center= 8.3D-01, -6.2D-01, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.321793 3 Cl py 37 0.314488 2 C s
35 -0.274263 2 C py 39 -0.227549 2 C py
74 0.228344 3 Cl py 33 0.194543 2 C s
62 -0.194893 3 Cl py 41 0.182640 2 C s
31 -0.177633 2 C py 34 0.167813 2 C px
Vector 24 Occ=1.000000D+00 E=-2.329278D-01
MO Center= -1.6D-02, -3.3D-01, 9.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.265459 5 Cl pz 72 0.245703 3 Cl pz
36 -0.221206 2 C pz 40 -0.189888 2 C pz
120 0.190512 5 Cl pz 9 -0.188667 1 C pz
75 0.177621 3 Cl pz 13 -0.160269 1 C pz
108 -0.159127 5 Cl pz 63 -0.147323 3 Cl pz
Vector 25 Occ=0.000000D+00 E=-6.276711D-02
MO Center= -6.5D-02, -6.7D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.407714 1 C pz 13 0.392022 1 C pz
40 -0.384657 2 C pz 44 -0.374374 2 C pz
36 -0.270990 2 C pz 9 0.269429 1 C pz
15 0.196322 1 C px 11 0.195283 1 C px
38 -0.188137 2 C px 42 -0.182284 2 C px
Vector 26 Occ=0.000000D+00 E=-3.579839D-02
MO Center= 6.8D-01, 1.3D-01, -3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.752418 2 C s 76 -1.915814 3 Cl s
121 -0.868842 5 Cl s 43 0.650256 2 C py
78 0.596035 3 Cl py 37 0.525914 2 C s
77 0.472464 3 Cl px 15 -0.453345 1 C px
79 -0.396742 3 Cl pz 93 0.379269 4 H s
Vector 27 Occ=0.000000D+00 E=-1.119905D-02
MO Center= -9.2D-01, -1.9D+00, 9.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.799194 4 H s 41 -1.391943 2 C s
16 1.326576 1 C py 10 -0.740566 1 C s
17 -0.698515 1 C pz 15 0.676744 1 C px
14 -0.513166 1 C s 92 0.510252 4 H s
43 -0.484119 2 C py 121 -0.287321 5 Cl s
Vector 28 Occ=0.000000D+00 E= 6.137955D-03
MO Center= -8.4D-01, 5.2D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.498888 1 C s 41 -4.955750 2 C s
121 -4.411267 5 Cl s 16 2.297889 1 C py
76 1.476741 3 Cl s 123 1.416234 5 Cl py
43 -1.279319 2 C py 122 -1.140651 5 Cl px
42 1.018418 2 C px 17 -0.621283 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.322377D-02
MO Center= 8.3D-01, 2.1D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.137467 3 Cl s 14 3.093832 1 C s
121 2.663354 5 Cl s 42 2.334410 2 C px
16 -1.954220 1 C py 43 1.604947 2 C py
44 -1.596233 2 C pz 15 1.581438 1 C px
78 1.196492 3 Cl py 93 -1.149837 4 H s
Vector 30 Occ=0.000000D+00 E= 3.409733D-02
MO Center= -5.5D-04, -9.4D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.877218 2 C s 14 -6.529658 1 C s
15 -3.252076 1 C px 42 -2.105176 2 C px
17 1.670430 1 C pz 93 -1.206759 4 H s
43 1.200097 2 C py 76 -1.086903 3 Cl s
44 0.745060 2 C pz 121 -0.663763 5 Cl s
Vector 31 Occ=0.000000D+00 E= 4.669822D-02
MO Center= -8.6D-02, -3.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.417635 3 Cl pz 124 0.402978 5 Cl pz
17 0.392134 1 C pz 120 -0.239976 5 Cl pz
75 -0.234675 3 Cl pz 77 0.221415 3 Cl px
44 0.210597 2 C pz 122 0.209031 5 Cl px
15 0.189512 1 C px 13 -0.143073 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.097606D-02
MO Center= 6.2D-03, 9.4D-02, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.112095 5 Cl s 16 -1.639134 1 C py
41 -1.366111 2 C s 14 -1.199970 1 C s
78 0.965139 3 Cl py 15 0.744682 1 C px
122 0.685671 5 Cl px 77 -0.586920 3 Cl px
42 0.465536 2 C px 124 -0.456916 5 Cl pz
Vector 33 Occ=0.000000D+00 E= 7.786894D-02
MO Center= 5.2D-02, 6.7D-02, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.916690 1 C s 41 -3.439891 2 C s
121 -1.765196 5 Cl s 93 -1.296478 4 H s
42 0.878211 2 C px 77 -0.840541 3 Cl px
92 -0.752680 4 H s 79 0.594995 3 Cl pz
73 0.553384 3 Cl px 122 0.465732 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.808859D-02
MO Center= 3.5D-01, -1.6D-02, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.943265 3 Cl pz 17 -0.666876 1 C pz
124 -0.607896 5 Cl pz 77 0.556182 3 Cl px
14 -0.477420 1 C s 44 0.474492 2 C pz
122 -0.358335 5 Cl px 15 -0.352826 1 C px
75 -0.353448 3 Cl pz 78 0.282417 3 Cl py
Vector 35 Occ=0.000000D+00 E= 8.735706D-02
MO Center= -3.1D-01, -6.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.575329 2 C s 14 -9.070359 1 C s
76 -5.426852 3 Cl s 43 4.114711 2 C py
16 -2.071679 1 C py 93 1.755994 4 H s
121 1.743643 5 Cl s 10 1.158643 1 C s
123 -1.084556 5 Cl py 78 1.025485 3 Cl py
Vector 36 Occ=0.000000D+00 E= 8.810617D-02
MO Center= -3.3D-01, -3.8D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.438932 2 C s 124 1.294565 5 Cl pz
14 -1.200129 1 C s 44 -1.062371 2 C pz
76 -0.896925 3 Cl s 79 0.844390 3 Cl pz
17 -0.771851 1 C pz 122 0.713029 5 Cl px
77 0.650967 3 Cl px 16 -0.537035 1 C py
Vector 37 Occ=0.000000D+00 E= 9.988534D-02
MO Center= 7.0D-03, -6.7D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.151429 1 C s 41 -6.226744 2 C s
121 -3.864728 5 Cl s 16 3.509918 1 C py
15 3.209957 1 C px 93 2.592026 4 H s
17 -2.525054 1 C pz 122 -1.650423 5 Cl px
43 -1.267878 2 C py 77 1.147326 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.090741D-01
MO Center= -6.4D-02, 4.4D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.651715 1 C s 41 -5.461818 2 C s
15 2.860699 1 C px 42 2.771432 2 C px
121 1.882916 5 Cl s 123 -1.746509 5 Cl py
78 1.719024 3 Cl py 77 -1.280840 3 Cl px
44 -1.273466 2 C pz 17 -1.248572 1 C pz
Vector 39 Occ=0.000000D+00 E= 1.127511D-01
MO Center= -4.3D-01, -1.7D+00, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -7.783709 2 C s 16 7.373987 1 C py
121 -6.688603 5 Cl s 14 5.609190 1 C s
93 5.343060 4 H s 43 -4.340505 2 C py
76 2.415583 3 Cl s 17 -1.792181 1 C pz
42 1.140732 2 C px 10 0.825399 1 C s
Vector 40 Occ=0.000000D+00 E= 1.310339D-01
MO Center= 4.2D-02, -6.4D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.515403 1 C pz 44 -3.518660 2 C pz
15 1.764277 1 C px 42 -1.690631 2 C px
124 -1.673247 5 Cl pz 79 1.630940 3 Cl pz
43 -0.892454 2 C py 16 0.865951 1 C py
122 -0.836547 5 Cl px 77 0.804097 3 Cl px
Vector 41 Occ=0.000000D+00 E= 1.371277D-01
MO Center= -6.0D-01, -1.0D+00, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.311359 2 C s 15 -6.200338 1 C px
93 -6.159898 4 H s 17 3.361898 1 C pz
42 -2.940533 2 C px 14 -2.451516 1 C s
121 -2.220808 5 Cl s 44 1.941669 2 C pz
76 1.794289 3 Cl s 43 -1.767726 2 C py
Vector 42 Occ=0.000000D+00 E= 1.551998D-01
MO Center= 7.6D-02, -3.7D-01, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.969817 1 C s 76 -13.102484 3 Cl s
42 6.927771 2 C px 121 -5.550720 5 Cl s
43 5.220115 2 C py 44 -4.791758 2 C pz
78 3.052702 3 Cl py 16 -2.693012 1 C py
41 2.621574 2 C s 93 -2.481520 4 H s
Vector 43 Occ=0.000000D+00 E= 1.617977D-01
MO Center= 1.5D-01, -1.3D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -59.189496 2 C s 14 58.655249 1 C s
15 15.801177 1 C px 42 15.546908 2 C px
44 -7.726625 2 C pz 17 -7.636023 1 C pz
122 -1.505746 5 Cl px 77 -1.399728 3 Cl px
16 -1.282043 1 C py 93 0.919233 4 H s
Vector 44 Occ=0.000000D+00 E= 2.119303D-01
MO Center= -8.5D-01, -1.1D+00, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 23.362127 5 Cl s 41 -19.257019 2 C s
16 -16.920421 1 C py 14 11.938372 1 C s
15 11.532545 1 C px 42 9.436813 2 C px
76 -7.845195 3 Cl s 43 7.739583 2 C py
44 -6.834010 2 C pz 93 -4.680888 4 H s
Vector 45 Occ=0.000000D+00 E= 2.178571D-01
MO Center= 2.6D-01, -6.3D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -27.507386 2 C s 14 27.116738 1 C s
76 23.711096 3 Cl s 121 -20.044174 5 Cl s
43 -10.937889 2 C py 16 8.915571 1 C py
44 4.392856 2 C pz 78 -4.269394 3 Cl py
123 4.076572 5 Cl py 77 -3.939199 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.569262D-01
MO Center= 1.7D-01, -4.4D-01, 3.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.056299 1 C s 41 -33.899668 2 C s
15 9.992509 1 C px 42 9.506344 2 C px
17 -5.778479 1 C pz 44 -4.433024 2 C pz
10 -4.394620 1 C s 37 3.854886 2 C s
121 -3.083761 5 Cl s 93 2.733119 4 H s
Vector 47 Occ=0.000000D+00 E= 3.301491D-01
MO Center= 1.4D-02, -1.4D-02, -2.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.825962 2 C s 14 0.753768 1 C s
87 -0.329746 3 Cl d 0 121 -0.290463 5 Cl s
76 0.280946 3 Cl s 133 0.270378 5 Cl d 1
88 -0.262615 3 Cl d 1 132 0.241307 5 Cl d 0
51 -0.211269 2 C d -1 134 -0.208284 5 Cl d 2
Vector 48 Occ=0.000000D+00 E= 3.353343D-01
MO Center= -1.9D-02, -9.7D-02, 3.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.913756 1 C s 16 -5.119271 1 C py
76 -3.422997 3 Cl s 42 3.347937 2 C px
93 -3.347090 4 H s 92 -2.763430 4 H s
43 2.632504 2 C py 41 -2.488472 2 C s
44 -2.386820 2 C pz 121 1.986200 5 Cl s
Vector 49 Occ=0.000000D+00 E= 3.547337D-01
MO Center= 3.1D-01, 2.6D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.472345 3 Cl d -1 14 0.458350 1 C s
79 0.448780 3 Cl pz 41 -0.423311 2 C s
75 -0.420493 3 Cl pz 120 -0.376735 5 Cl pz
124 0.369175 5 Cl pz 44 -0.311772 2 C pz
131 -0.308158 5 Cl d -1 132 0.272266 5 Cl d 0
Vector 50 Occ=0.000000D+00 E= 3.566969D-01
MO Center= 1.1D-01, 1.3D-01, -9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.759427 2 C px 14 1.648425 1 C s
16 -1.328413 1 C py 122 1.176128 5 Cl px
93 -1.168267 4 H s 41 -1.126069 2 C s
77 -1.119336 3 Cl px 121 1.114774 5 Cl s
44 -0.994632 2 C pz 73 0.977143 3 Cl px
Vector 51 Occ=0.000000D+00 E= 3.746084D-01
MO Center= 4.1D-01, 3.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.435614 2 C s 14 -3.895234 1 C s
76 -3.836720 3 Cl s 43 1.877508 2 C py
74 1.429527 3 Cl py 92 1.189852 4 H s
93 0.896329 4 H s 119 0.884184 5 Cl py
123 -0.877068 5 Cl py 38 0.784530 2 C px
Vector 52 Occ=0.000000D+00 E= 3.813885D-01
MO Center= -2.4D-01, 1.7D-01, 7.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.124495 1 C s 41 -5.517613 2 C s
121 -4.314130 5 Cl s 76 3.187620 3 Cl s
16 2.172718 1 C py 43 -2.052668 2 C py
37 1.472810 2 C s 11 -1.233125 1 C px
78 -1.133215 3 Cl py 92 -1.014945 4 H s
Vector 53 Occ=0.000000D+00 E= 3.829348D-01
MO Center= -3.0D-02, 2.3D-01, -4.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.479536 5 Cl pz 75 0.457892 3 Cl pz
132 -0.393174 5 Cl d 0 79 -0.379278 3 Cl pz
124 0.357252 5 Cl pz 88 -0.341350 3 Cl d 1
87 -0.303769 3 Cl d 0 133 -0.303428 5 Cl d 1
89 0.255241 3 Cl d 2 73 0.232758 3 Cl px
Vector 54 Occ=0.000000D+00 E= 3.968525D-01
MO Center= -3.6D-01, 3.9D-01, 7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.929816 5 Cl pz 124 -0.918532 5 Cl pz
17 0.779387 1 C pz 44 -0.760973 2 C pz
79 0.740221 3 Cl pz 75 -0.641089 3 Cl pz
118 0.457790 5 Cl px 122 -0.449457 5 Cl px
42 -0.398250 2 C px 131 0.391333 5 Cl d -1
Vector 55 Occ=0.000000D+00 E= 4.084886D-01
MO Center= -3.9D-01, 4.1D-01, 8.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.321526 3 Cl s 14 5.035819 1 C s
121 -4.660790 5 Cl s 41 -4.073958 2 C s
10 3.436331 1 C s 37 -2.673256 2 C s
43 -2.607957 2 C py 119 2.116220 5 Cl py
16 1.987540 1 C py 15 -1.681703 1 C px
Vector 56 Occ=0.000000D+00 E= 4.172346D-01
MO Center= 2.5D-01, 3.0D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.422313 3 Cl pz 120 1.123564 5 Cl pz
79 -0.895597 3 Cl pz 73 0.693318 3 Cl px
72 -0.660248 3 Cl pz 124 -0.647785 5 Cl pz
117 -0.544617 5 Cl pz 118 0.543512 5 Cl px
77 -0.445473 3 Cl px 74 0.358690 3 Cl py
Vector 57 Occ=0.000000D+00 E= 4.218649D-01
MO Center= 5.6D-03, -6.7D-02, 1.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.300458 3 Cl px 14 1.200619 1 C s
118 -1.203112 5 Cl px 76 -1.178163 3 Cl s
15 0.904271 1 C px 37 0.669210 2 C s
120 0.643263 5 Cl pz 75 -0.607683 3 Cl pz
39 0.567278 2 C py 93 0.536837 4 H s
Vector 58 Occ=0.000000D+00 E= 4.485562D-01
MO Center= -5.7D-02, -3.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.169233 2 C s 76 -3.060745 3 Cl s
16 -2.572487 1 C py 93 -2.085479 4 H s
37 1.967035 2 C s 92 -1.576885 4 H s
74 1.533424 3 Cl py 43 1.451460 2 C py
10 1.430429 1 C s 15 -1.386230 1 C px
Vector 59 Occ=0.000000D+00 E= 4.681322D-01
MO Center= -1.9D-01, 1.3D-01, 5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.262244 5 Cl pz 75 -1.047910 3 Cl pz
124 -0.824688 5 Cl pz 118 0.628637 5 Cl px
79 0.620655 3 Cl pz 117 -0.575148 5 Cl pz
73 -0.533014 3 Cl px 72 0.483788 3 Cl pz
122 -0.411756 5 Cl px 119 0.334505 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.765102D-01
MO Center= 2.1D-02, 2.2D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.244906 1 C s 41 -7.222893 2 C s
42 3.232797 2 C px 15 3.062746 1 C px
76 -2.253558 3 Cl s 44 -1.720875 2 C pz
78 1.458737 3 Cl py 121 1.390346 5 Cl s
37 1.353786 2 C s 17 -1.283063 1 C pz
Vector 61 Occ=0.000000D+00 E= 4.960446D-01
MO Center= -2.0D-01, -1.1D+00, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.963360 1 C pz 17 -0.789921 1 C pz
40 0.610964 2 C pz 124 0.580184 5 Cl pz
75 -0.551102 3 Cl pz 9 -0.533646 1 C pz
11 0.501601 1 C px 79 0.475892 3 Cl pz
120 -0.462796 5 Cl pz 15 -0.404779 1 C px
Vector 62 Occ=0.000000D+00 E= 5.090958D-01
MO Center= -2.6D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -10.971238 2 C s 14 10.776914 1 C s
121 10.584957 5 Cl s 16 -8.479796 1 C py
15 5.772723 1 C px 76 -5.735245 3 Cl s
42 5.292867 2 C px 43 4.770080 2 C py
92 -4.664895 4 H s 44 -3.945976 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.299649D-01
MO Center= 2.2D-01, -1.3D+00, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.062716 1 C s 121 -9.461941 5 Cl s
41 -8.969571 2 C s 16 6.690092 1 C py
92 4.406188 4 H s 10 3.080910 1 C s
12 3.043276 1 C py 93 2.954027 4 H s
38 2.879430 2 C px 37 -2.696542 2 C s
Vector 64 Occ=0.000000D+00 E= 5.498074D-01
MO Center= 1.7D-01, -4.9D-01, 4.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 8.039248 5 Cl s 76 -7.667202 3 Cl s
14 -7.008603 1 C s 41 6.840514 2 C s
11 4.510318 1 C px 38 3.643518 2 C px
37 -3.432984 2 C s 10 3.137901 1 C s
16 -3.123618 1 C py 43 2.542340 2 C py
Vector 65 Occ=0.000000D+00 E= 5.758017D-01
MO Center= 1.9D-01, -1.1D+00, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.739415 2 C pz 44 -1.681153 2 C pz
17 1.456660 1 C pz 13 -1.141549 1 C pz
38 0.921231 2 C px 42 -0.878228 2 C px
79 0.864091 3 Cl pz 75 -0.841661 3 Cl pz
15 0.684665 1 C px 124 -0.585915 5 Cl pz
Vector 66 Occ=0.000000D+00 E= 5.887281D-01
MO Center= -4.7D-01, -1.2D+00, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.583048 1 C s 41 -3.395616 2 C s
93 2.640715 4 H s 92 -2.011369 4 H s
91 -1.689344 4 H s 12 -1.585645 1 C py
37 1.430234 2 C s 42 1.303049 2 C px
121 -1.123806 5 Cl s 14 1.077125 1 C s
Vector 67 Occ=0.000000D+00 E= 6.241801D-01
MO Center= -7.5D-02, -3.9D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.497162 2 C s 14 5.041386 1 C s
76 2.978305 3 Cl s 121 -2.620012 5 Cl s
11 -1.763697 1 C px 43 -1.341993 2 C py
16 1.315924 1 C py 10 -1.248051 1 C s
37 1.251641 2 C s 38 -1.171383 2 C px
Vector 68 Occ=0.000000D+00 E= 6.255337D-01
MO Center= 1.5D-02, -2.6D-01, 8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.515859 2 C s 14 -5.872901 1 C s
76 -3.677686 3 Cl s 121 3.058203 5 Cl s
38 1.758385 2 C px 10 1.534138 1 C s
37 -1.486843 2 C s 43 1.401394 2 C py
13 -1.314413 1 C pz 12 -1.193353 1 C py
Vector 69 Occ=0.000000D+00 E= 6.931213D-01
MO Center= 3.2D-01, -3.7D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.023697 1 C s 121 -5.164597 5 Cl s
10 -4.724487 1 C s 76 -3.473950 3 Cl s
38 -2.205317 2 C px 37 2.117850 2 C s
42 2.095267 2 C px 16 1.787512 1 C py
12 1.739024 1 C py 92 1.653694 4 H s
Vector 70 Occ=0.000000D+00 E= 7.249373D-01
MO Center= -4.6D-01, -3.8D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.046683 1 C s 41 -8.356859 2 C s
76 7.359665 3 Cl s 121 -7.111662 5 Cl s
43 -3.325801 2 C py 12 2.713139 1 C py
16 2.328196 1 C py 91 2.070953 4 H s
15 -2.025917 1 C px 123 1.700530 5 Cl py
Vector 71 Occ=0.000000D+00 E= 7.568027D-01
MO Center= -2.0D-01, -8.5D-01, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.034477 2 C s 14 22.161020 1 C s
10 -10.422504 1 C s 37 10.325553 2 C s
15 8.669774 1 C px 42 8.093808 2 C px
121 5.824126 5 Cl s 44 -4.580481 2 C pz
11 -4.499025 1 C px 38 -4.488445 2 C px
Vector 72 Occ=0.000000D+00 E= 7.853024D-01
MO Center= -2.2D-02, -3.9D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.159083 2 C s 14 -10.560468 1 C s
76 -4.548221 3 Cl s 10 3.994901 1 C s
15 -2.145375 1 C px 43 1.913837 2 C py
37 -1.666152 2 C s 121 1.443216 5 Cl s
17 1.402612 1 C pz 16 -1.245958 1 C py
Vector 73 Occ=0.000000D+00 E= 8.417840D-01
MO Center= -2.6D-01, -6.7D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.489076 1 C s 41 -10.384946 2 C s
37 7.278222 2 C s 10 -5.128430 1 C s
121 -4.863429 5 Cl s 16 3.180494 1 C py
11 -2.803929 1 C px 42 2.625096 2 C px
15 2.242040 1 C px 17 -2.010942 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.519727D-01
MO Center= 2.5D-01, -6.6D-01, 7.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.314537 1 C s 41 -1.118078 2 C s
37 0.801397 2 C s 40 0.798026 2 C pz
75 -0.666113 3 Cl pz 10 -0.598777 1 C s
52 -0.490507 2 C d 0 44 -0.436913 2 C pz
87 -0.430597 3 Cl d 0 51 0.407312 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.842097D-01
MO Center= -5.5D-01, -9.8D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.604534 1 C pz 40 -1.017550 2 C pz
99 -0.934021 4 H pz 11 0.823893 1 C px
120 -0.667908 5 Cl pz 17 -0.524537 1 C pz
38 -0.484611 2 C px 97 -0.469214 4 H px
44 0.434749 2 C pz 53 -0.427822 2 C d 1
Vector 76 Occ=0.000000D+00 E= 9.757967D-01
MO Center= -6.4D-01, -6.6D-01, 5.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 6.236078 5 Cl s 14 -5.268313 1 C s
37 -2.802805 2 C s 76 -2.596792 3 Cl s
11 2.519548 1 C px 41 2.019435 2 C s
16 -2.007381 1 C py 12 -1.911499 1 C py
10 1.842168 1 C s 123 -1.461946 5 Cl py
Vector 77 Occ=0.000000D+00 E= 1.075666D+00
MO Center= 1.1D+00, -1.2D-02, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.570902 3 Cl s 60 -4.610099 3 Cl s
37 3.196917 2 C s 14 -3.099169 1 C s
59 2.570215 3 Cl s 43 -2.427442 2 C py
42 -2.384074 2 C px 16 2.201827 1 C py
121 -2.026600 5 Cl s 44 1.832082 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.111440D+00
MO Center= -3.5D-01, -9.3D-01, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.276883 1 C d 0 40 1.002565 2 C pz
99 -0.911341 4 H pz 13 -0.762719 1 C pz
24 -0.694470 1 C d -1 23 -0.676144 1 C d -2
53 0.676121 2 C d 1 26 0.657774 1 C d 1
51 0.605840 2 C d -1 38 0.578929 2 C px
Vector 79 Occ=0.000000D+00 E= 1.125632D+00
MO Center= -1.1D+00, -1.7D-01, 5.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.683526 2 C s 41 -5.604858 2 C s
11 -5.291385 1 C px 105 -5.235466 5 Cl s
121 4.492904 5 Cl s 10 -3.690604 1 C s
15 3.040529 1 C px 12 2.296346 1 C py
38 -2.159199 2 C px 104 2.052750 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.193876D+00
MO Center= 3.7D-02, -8.1D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.895456 1 C s 14 -4.603817 1 C s
37 -3.815023 2 C s 38 3.216008 2 C px
41 2.995802 2 C s 13 -1.909533 1 C pz
11 1.899368 1 C px 60 -1.701099 3 Cl s
42 -1.682125 2 C px 105 -1.301399 5 Cl s
Vector 81 Occ=0.000000D+00 E= 1.196261D+00
MO Center= 1.4D-01, -8.0D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.963307 1 C s 14 -6.975549 1 C s
37 -5.766355 2 C s 41 4.588708 2 C s
38 4.302804 2 C px 11 3.437545 1 C px
40 -2.592693 2 C pz 60 -2.483923 3 Cl s
42 -2.334521 2 C px 105 -2.099673 5 Cl s
Vector 82 Occ=0.000000D+00 E= 1.251721D+00
MO Center= -3.4D-01, -7.6D-01, 3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.819118 2 C s 10 -5.935957 1 C s
14 5.509757 1 C s 41 -5.235460 2 C s
60 -3.298458 3 Cl s 105 3.123226 5 Cl s
39 2.758110 2 C py 12 -2.674386 1 C py
92 -2.410942 4 H s 16 -1.719737 1 C py
Vector 83 Occ=0.000000D+00 E= 1.289770D+00
MO Center= 1.8D-01, -8.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.577783 2 C s 41 -4.780279 2 C s
14 4.411234 1 C s 38 -3.247229 2 C px
105 -2.925562 5 Cl s 11 -2.643670 1 C px
42 1.750770 2 C px 16 -1.724050 1 C py
40 1.658944 2 C pz 6 -1.581601 1 C s
Vector 84 Occ=0.000000D+00 E= 1.388181D+00
MO Center= -5.3D-01, -1.3D+00, 6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.761086 1 C s 14 -5.022961 1 C s
37 -4.775610 2 C s 41 4.680159 2 C s
121 3.657512 5 Cl s 92 -3.182564 4 H s
16 -2.871843 1 C py 38 2.147331 2 C px
12 -1.896796 1 C py 98 -1.782546 4 H py
Vector 85 Occ=0.000000D+00 E= 1.426398D+00
MO Center= -6.8D-01, -9.0D-01, 5.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.260701 1 C s 91 -4.761785 4 H s
14 -2.109177 1 C s 27 -2.080789 1 C d 2
92 -2.063664 4 H s 98 -1.953490 4 H py
121 1.678090 5 Cl s 37 -1.563220 2 C s
60 1.529493 3 Cl s 39 -1.415758 2 C py
Vector 86 Occ=0.000000D+00 E= 1.621417D+00
MO Center= 2.0D-01, -9.3D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -7.721941 2 C s 37 7.655263 2 C s
14 7.561049 1 C s 10 -5.951816 1 C s
23 3.351376 1 C d -2 60 -2.893426 3 Cl s
50 2.382952 2 C d -2 42 2.311332 2 C px
105 2.248197 5 Cl s 15 2.142496 1 C px
Vector 87 Occ=0.000000D+00 E= 2.140300D+00
MO Center= 3.2D-01, 3.1D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.421540 3 Cl pz 69 1.319783 3 Cl pz
117 -1.120825 5 Cl pz 114 1.049157 5 Cl pz
75 0.821880 3 Cl pz 70 -0.717379 3 Cl px
67 0.664188 3 Cl px 120 0.631103 5 Cl pz
115 -0.563376 5 Cl px 112 0.525231 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.187864D+00
MO Center= 9.2D-01, 3.5D-01, -5.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.763583 2 C s 14 -2.101012 1 C s
70 1.379827 3 Cl px 37 -1.362677 2 C s
71 -1.367054 3 Cl py 67 -1.271259 3 Cl px
68 1.158835 3 Cl py 10 1.115017 1 C s
15 -0.934666 1 C px 42 -0.885968 2 C px
Vector 89 Occ=0.000000D+00 E= 2.197675D+00
MO Center= -2.7D-01, 4.4D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.457613 5 Cl pz 114 -1.299576 5 Cl pz
72 -1.176783 3 Cl pz 69 1.046764 3 Cl pz
120 -0.874899 5 Cl pz 115 0.725867 5 Cl px
75 0.720148 3 Cl pz 112 -0.647812 5 Cl px
70 -0.584923 3 Cl px 67 0.520934 3 Cl px
Vector 90 Occ=0.000000D+00 E= 2.209066D+00
MO Center= -3.9D-01, 3.7D-01, 9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.213177 5 Cl px 91 1.156407 4 H s
41 1.031413 2 C s 112 -1.030457 5 Cl px
15 -0.937849 1 C px 116 0.932219 5 Cl py
14 -0.881381 1 C s 117 -0.858160 5 Cl pz
76 0.841090 3 Cl s 113 -0.834801 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.242582D+00
MO Center= 8.7D-01, 2.9D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.601698 3 Cl d -1 83 0.525278 3 Cl d 1
84 -0.444619 3 Cl d 2 86 -0.399281 3 Cl d -1
117 -0.353650 5 Cl pz 127 -0.349936 5 Cl d 0
88 -0.342174 3 Cl d 1 114 0.308944 5 Cl pz
89 0.291066 3 Cl d 2 82 0.268774 3 Cl d 0
Vector 92 Occ=0.000000D+00 E= 2.255719D+00
MO Center= -1.5D-01, 3.8D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.023421 2 C s 14 1.011346 1 C s
10 -0.839872 1 C s 116 0.754080 5 Cl py
113 -0.715472 5 Cl py 71 0.588510 3 Cl py
37 0.585195 2 C s 91 0.522701 4 H s
119 -0.512322 5 Cl py 128 -0.457861 5 Cl d 1
Vector 93 Occ=0.000000D+00 E= 2.271021D+00
MO Center= -9.4D-01, 3.6D-01, 3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.718193 5 Cl d 0 132 -0.483967 5 Cl d 0
125 -0.382188 5 Cl d -2 128 0.379291 5 Cl d 1
126 -0.335232 5 Cl d -1 81 0.276978 3 Cl d -1
72 0.273548 3 Cl pz 83 0.259676 3 Cl d 1
130 0.260530 5 Cl d -2 133 -0.250005 5 Cl d 1
Vector 94 Occ=0.000000D+00 E= 2.306992D+00
MO Center= -1.8D-01, 2.5D-01, 2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.189862 2 C s 14 5.813302 1 C s
15 1.498037 1 C px 42 1.334451 2 C px
71 1.031601 3 Cl py 116 -0.893185 5 Cl py
17 -0.871290 1 C pz 37 0.868335 2 C s
68 -0.756694 3 Cl py 10 -0.707072 1 C s
Vector 95 Occ=0.000000D+00 E= 2.315726D+00
MO Center= -3.3D-01, 4.7D-01, 4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.233654 5 Cl s 16 -1.486218 1 C py
41 -1.390583 2 C s 76 0.998142 3 Cl s
115 -0.968365 5 Cl px 112 0.827463 5 Cl px
71 0.823122 3 Cl py 70 0.791698 3 Cl px
37 0.731931 2 C s 93 -0.716487 4 H s
Vector 96 Occ=0.000000D+00 E= 2.368188D+00
MO Center= 4.7D-01, 3.0D-01, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.629305 3 Cl d 0 87 -0.540402 3 Cl d 0
126 -0.459160 5 Cl d -1 81 -0.441596 3 Cl d -1
131 0.384790 5 Cl d -1 80 -0.382180 3 Cl d -2
86 0.383228 3 Cl d -1 85 0.329172 3 Cl d -2
128 -0.312332 5 Cl d 1 129 0.292694 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.391852D+00
MO Center= 7.7D-01, 2.9D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -3.230556 5 Cl s 76 3.166014 3 Cl s
10 -2.726224 1 C s 37 2.440299 2 C s
16 2.026915 1 C py 43 -1.788052 2 C py
15 -1.250583 1 C px 42 -1.230853 2 C px
44 1.089471 2 C pz 38 -0.964593 2 C px
Vector 98 Occ=0.000000D+00 E= 2.417454D+00
MO Center= -5.1D-01, 3.5D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.650781 5 Cl d -1 131 -0.624546 5 Cl d -1
82 0.443688 3 Cl d 0 87 -0.427412 3 Cl d 0
128 0.427885 5 Cl d 1 133 -0.413141 5 Cl d 1
129 -0.396730 5 Cl d 2 13 -0.386700 1 C pz
134 0.382855 5 Cl d 2 81 -0.324604 3 Cl d -1
Vector 99 Occ=0.000000D+00 E= 2.431823D+00
MO Center= 5.8D-01, 2.4D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.415043 1 C s 41 -4.877861 2 C s
121 -4.311162 5 Cl s 76 3.326309 3 Cl s
16 2.148848 1 C py 37 1.863776 2 C s
10 -1.741376 1 C s 43 -1.698365 2 C py
105 1.023264 5 Cl s 115 0.999726 5 Cl px
Vector 100 Occ=0.000000D+00 E= 2.455915D+00
MO Center= -1.1D+00, 2.2D-01, 5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.955983 1 C s 37 -2.804053 2 C s
14 -1.699221 1 C s 11 1.578811 1 C px
16 1.432965 1 C py 76 1.424951 3 Cl s
38 1.321151 2 C px 91 -1.293287 4 H s
121 -1.193174 5 Cl s 42 -0.992328 2 C px
Vector 101 Occ=0.000000D+00 E= 2.572685D+00
MO Center= -8.5D-02, -4.9D-01, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.022767 1 C s 41 -4.684298 2 C s
37 2.821267 2 C s 91 2.265255 4 H s
12 1.754692 1 C py 60 -1.706192 3 Cl s
10 -1.381063 1 C s 105 -1.236558 5 Cl s
121 -1.115299 5 Cl s 71 1.086340 3 Cl py
Vector 102 Occ=0.000000D+00 E= 2.574628D+00
MO Center= -3.3D-03, -7.9D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.061479 1 C s 41 -2.417776 2 C s
37 1.406036 2 C s 91 1.086832 4 H s
36 0.878189 2 C pz 60 -0.834781 3 Cl s
12 0.759977 1 C py 32 -0.755032 2 C pz
9 0.726043 1 C pz 10 -0.683240 1 C s
Vector 103 Occ=0.000000D+00 E= 2.690366D+00
MO Center= 4.9D-01, -7.2D-01, -5.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.458138 1 C s 41 -3.744135 2 C s
60 2.683818 3 Cl s 91 2.618901 4 H s
12 2.216570 1 C py 37 -2.064874 2 C s
39 -2.047517 2 C py 105 -1.834273 5 Cl s
71 -1.309449 3 Cl py 38 -1.142008 2 C px
Vector 104 Occ=0.000000D+00 E= 2.734637D+00
MO Center= -1.1D+00, -5.3D-01, 6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.052790 1 C s 10 -5.998880 1 C s
41 -5.026332 2 C s 105 3.248547 5 Cl s
91 3.103976 4 H s 116 -2.162939 5 Cl py
37 1.654793 2 C s 42 1.646601 2 C px
11 1.493327 1 C px 93 -1.211338 4 H s
Vector 105 Occ=0.000000D+00 E= 2.742676D+00
MO Center= -5.2D-02, -9.2D-01, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.184993 1 C pz 36 -1.125682 2 C pz
5 -0.829099 1 C pz 32 0.784809 2 C pz
7 0.569699 1 C px 34 -0.569433 2 C px
17 0.535918 1 C pz 40 0.504082 2 C pz
13 -0.479066 1 C pz 44 -0.459865 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.932539D+00
MO Center= 1.3D-01, -7.7D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.955423 2 C s 14 -5.855276 1 C s
37 -4.919518 2 C s 10 4.871659 1 C s
15 -2.092750 1 C px 60 1.591104 3 Cl s
42 -1.470663 2 C px 105 -1.462720 5 Cl s
11 1.351072 1 C px 35 -1.225653 2 C py
Vector 107 Occ=0.000000D+00 E= 2.961284D+00
MO Center= -2.8D-02, -9.3D-01, 2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.127045 2 C s 10 -1.705936 1 C s
41 -1.642542 2 C s 91 -1.419559 4 H s
14 1.312119 1 C s 12 -1.085035 1 C py
38 -0.990029 2 C px 33 -0.891389 2 C s
53 0.880257 2 C d 1 11 -0.853382 1 C px
Vector 108 Occ=0.000000D+00 E= 3.005824D+00
MO Center= 2.9D-02, -9.4D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.563651 1 C d 0 48 -0.474657 2 C d 1
46 -0.394106 2 C d -1 49 0.375983 2 C d 2
21 0.367146 1 C d 1 25 -0.341849 1 C d 0
47 -0.339857 2 C d 0 53 0.288260 2 C d 1
52 0.256820 2 C d 0 18 -0.247919 1 C d -2
Vector 109 Occ=0.000000D+00 E= 3.107270D+00
MO Center= -1.1D-01, -8.9D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.338104 2 C s 14 -2.715485 1 C s
37 -2.197466 2 C s 91 -1.736287 4 H s
10 1.645383 1 C s 60 1.099618 3 Cl s
76 -1.021484 3 Cl s 35 -0.852970 2 C py
16 0.743927 1 C py 71 -0.719284 3 Cl py
Vector 110 Occ=0.000000D+00 E= 3.113544D+00
MO Center= -1.8D-02, -9.4D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.584411 1 C d -1 47 -0.516430 2 C d 0
46 0.483292 2 C d -1 22 -0.335051 1 C d 2
45 0.335564 2 C d -2 24 -0.328276 1 C d -1
21 0.322094 1 C d 1 41 -0.300990 2 C s
52 0.286522 2 C d 0 14 0.266831 1 C s
Vector 111 Occ=0.000000D+00 E= 3.246846D+00
MO Center= -1.5D-01, -8.3D-01, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.692549 1 C s 10 -2.396387 1 C s
105 2.265652 5 Cl s 60 1.546940 3 Cl s
91 1.480397 4 H s 7 1.402310 1 C px
37 -1.402276 2 C s 116 -1.404987 5 Cl py
115 1.092811 5 Cl px 41 -1.065432 2 C s
Vector 112 Occ=0.000000D+00 E= 3.276127D+00
MO Center= -1.2D-01, -7.2D-01, 2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.190084 1 C py 10 -2.128190 1 C s
14 1.985718 1 C s 91 1.932968 4 H s
41 -1.839463 2 C s 105 -1.767655 5 Cl s
11 -1.364805 1 C px 60 1.342404 3 Cl s
34 -1.284131 2 C px 12 1.216032 1 C py
Vector 113 Occ=0.000000D+00 E= 3.294996D+00
MO Center= 3.8D-02, -9.5D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.684702 2 C d -1 24 0.614940 1 C d -1
19 -0.584867 1 C d -1 51 -0.583860 2 C d -1
23 0.359808 1 C d -2 13 0.352669 1 C pz
40 -0.344440 2 C pz 45 0.337755 2 C d -2
20 0.322872 1 C d 0 50 -0.322916 2 C d -2
Vector 114 Occ=0.000000D+00 E= 3.313043D+00
MO Center= 3.9D-02, -1.0D+00, 2.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.700168 1 C s 37 -4.563015 2 C s
14 -3.508595 1 C s 41 2.650808 2 C s
105 -1.547777 5 Cl s 11 1.340616 1 C px
38 1.326187 2 C px 92 1.286568 4 H s
16 1.140697 1 C py 39 -1.007659 2 C py
Vector 115 Occ=0.000000D+00 E= 3.373324D+00
MO Center= 1.0D-02, -9.0D-01, 2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.160632 1 C s 37 -4.351943 2 C s
14 -4.278553 1 C s 41 3.988814 2 C s
38 2.069832 2 C px 11 1.496671 1 C px
42 -1.271423 2 C px 91 -1.115706 4 H s
15 -1.048787 1 C px 7 0.984888 1 C px
Vector 116 Occ=0.000000D+00 E= 3.493057D+00
MO Center= 8.8D-03, -9.2D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.718084 1 C pz 52 -0.568778 2 C d 0
26 -0.565637 1 C d 1 47 0.559169 2 C d 0
25 -0.525051 1 C d 0 38 -0.525764 2 C px
21 0.520909 1 C d 1 20 0.508244 1 C d 0
41 -0.490323 2 C s 48 0.473331 2 C d 1
Vector 117 Occ=0.000000D+00 E= 3.494564D+00
MO Center= -1.6D-01, -8.8D-01, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.019077 2 C s 14 -5.408825 1 C s
37 -3.748742 2 C s 10 2.911502 1 C s
11 2.904001 1 C px 38 2.821745 2 C px
7 2.098960 1 C px 91 1.944656 4 H s
27 1.934815 1 C d 2 60 -1.851027 3 Cl s
Vector 118 Occ=0.000000D+00 E= 3.683999D+00
MO Center= -4.8D-02, -9.4D-01, 2.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.520073 1 C s 121 -2.327203 5 Cl s
41 -2.122615 2 C s 23 1.991279 1 C d -2
50 1.316027 2 C d -2 16 1.155355 1 C py
39 -1.131748 2 C py 12 1.106216 1 C py
76 1.092679 3 Cl s 91 -0.784420 4 H s
Vector 119 Occ=0.000000D+00 E= 3.837381D+00
MO Center= -9.2D-01, -1.7D+00, 9.1D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.025183 4 H pz 99 -0.848388 4 H pz
94 0.516150 4 H px 97 -0.427859 4 H px
13 0.388953 1 C pz 19 0.317613 1 C d -1
24 -0.297579 1 C d -1 20 -0.280958 1 C d 0
95 0.276361 4 H py 25 0.264414 1 C d 0
Vector 120 Occ=0.000000D+00 E= 3.950343D+00
MO Center= -9.1D-01, -1.7D+00, 9.2D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.039789 1 C px 37 -1.589832 2 C s
10 1.357173 1 C s 121 1.275832 5 Cl s
38 1.167459 2 C px 12 -1.081747 1 C py
94 1.069768 4 H px 97 -1.017384 4 H px
105 0.996751 5 Cl s 13 -0.735987 1 C pz
Vector 121 Occ=0.000000D+00 E= 4.234071D+00
MO Center= -1.6D-01, -9.8D-01, 3.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.599935 1 C s 7 -1.491932 1 C px
105 -1.271421 5 Cl s 34 -1.251117 2 C px
91 -1.127541 4 H s 121 1.093495 5 Cl s
37 -1.039993 2 C s 60 0.995546 3 Cl s
41 -0.899184 2 C s 92 -0.841410 4 H s
Vector 122 Occ=0.000000D+00 E= 4.764213D+00
MO Center= -6.8D-01, -1.4D+00, 7.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.807308 1 C s 92 -1.431786 4 H s
16 -1.200999 1 C py 121 1.113026 5 Cl s
7 1.048142 1 C px 14 -1.048552 1 C s
95 0.991749 4 H py 41 0.984963 2 C s
34 0.896569 2 C px 8 0.780645 1 C py
Vector 123 Occ=0.000000D+00 E= 9.570138D+00
MO Center= 1.1D+00, 2.9D-01, -6.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.978427 3 Cl s 57 -2.494033 3 Cl s
76 -2.376631 3 Cl s 59 -1.934728 3 Cl s
60 1.718998 3 Cl s 14 1.630221 1 C s
103 1.155095 5 Cl s 102 -0.968104 5 Cl s
42 0.829555 2 C px 41 0.774127 2 C s
Vector 124 Occ=0.000000D+00 E= 9.687039D+00
MO Center= -1.2D+00, 4.3D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.017935 5 Cl s 121 -2.622360 5 Cl s
102 -2.505130 5 Cl s 104 -2.014483 5 Cl s
105 1.616167 5 Cl s 76 1.534865 3 Cl s
58 -1.173638 3 Cl s 15 -1.137581 1 C px
16 1.111117 1 C py 57 0.973530 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.317205D+01
MO Center= 1.4D-01, -9.2D-01, 1.7D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.716554 2 C s 28 1.588653 2 C s
2 -1.350110 1 C s 1 1.250642 1 C s
14 -1.144360 1 C s 41 1.075263 2 C s
37 -0.558107 2 C s 33 0.555206 2 C s
91 -0.519545 4 H s 6 0.392122 1 C s
Vector 126 Occ=0.000000D+00 E= 2.363710D+01
MO Center= -1.3D-01, -9.0D-01, 3.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.752037 1 C s 1 1.593986 1 C s
29 1.385989 2 C s 28 -1.260216 2 C s
6 0.616281 1 C s 41 -0.617392 2 C s
14 0.570755 1 C s 33 -0.486889 2 C s
34 0.353156 2 C px 12 -0.304767 1 C py
Vector 127 Occ=0.000000D+00 E= 2.557820D+01
MO Center= 2.9D-01, 3.5D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.314936 3 Cl pz 63 2.292169 3 Cl pz
111 1.899168 5 Cl pz 108 1.880270 5 Cl pz
69 -1.626148 3 Cl pz 114 -1.332821 5 Cl pz
64 1.161216 3 Cl px 61 1.149800 3 Cl px
109 0.949117 5 Cl px 106 0.939676 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569792D+01
MO Center= -3.1D-01, 3.8D-01, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.309429 5 Cl pz 108 2.289048 5 Cl pz
66 -1.903688 3 Cl pz 63 -1.887095 3 Cl pz
114 -1.636772 5 Cl pz 69 1.350232 3 Cl pz
109 1.170123 5 Cl px 106 1.159791 5 Cl px
64 -0.975130 3 Cl px 61 -0.966625 3 Cl px
Vector 129 Occ=0.000000D+00 E= 2.571659D+01
MO Center= 1.1D+00, 2.9D-01, -6.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.272253 3 Cl py 62 -2.253166 3 Cl py
64 2.174527 3 Cl px 61 2.155743 3 Cl px
68 1.619428 3 Cl py 67 -1.540345 3 Cl px
41 1.375052 2 C s 14 -1.181209 1 C s
71 -0.906599 3 Cl py 109 -0.816848 5 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584614D+01
MO Center= -1.1D+00, 4.3D-01, 4.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.082130 5 Cl px 106 -2.066649 5 Cl px
14 1.977914 1 C s 41 -1.898462 2 C s
110 -1.865816 5 Cl py 107 -1.852096 5 Cl py
111 1.549347 5 Cl pz 108 1.537869 5 Cl pz
112 1.493364 5 Cl px 113 1.341899 5 Cl py
Vector 131 Occ=0.000000D+00 E= 2.667218D+01
MO Center= 2.6D-01, 3.2D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.786723 3 Cl py 65 1.785191 3 Cl py
107 1.748847 5 Cl py 110 1.747665 5 Cl py
61 1.598901 3 Cl px 64 1.598065 3 Cl px
106 -1.424984 5 Cl px 109 -1.424429 5 Cl px
68 -1.382558 3 Cl py 113 -1.348308 5 Cl py
Vector 132 Occ=0.000000D+00 E= 2.720587D+01
MO Center= -2.7D-01, 3.5D-01, 4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.605986 1 C s 14 -2.601310 1 C s
41 2.336354 2 C s 37 -2.143409 2 C s
107 2.139846 5 Cl py 110 2.128216 5 Cl py
105 -1.891428 5 Cl s 106 -1.719568 5 Cl px
113 -1.719089 5 Cl py 109 -1.710163 5 Cl px
Vector 133 Occ=0.000000D+00 E= 2.148662D+02
MO Center= 1.2D+00, 2.9D-01, -6.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.791940 3 Cl s 55 -1.440340 3 Cl s
57 -1.361058 3 Cl s 58 0.931396 3 Cl s
101 0.686142 5 Cl s 100 -0.551554 5 Cl s
76 -0.543583 3 Cl s 102 -0.520853 5 Cl s
59 -0.439744 3 Cl s 60 0.389903 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149972D+02
MO Center= -1.2D+00, 4.4D-01, 4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.793147 5 Cl s 100 -1.440598 5 Cl s
102 -1.367348 5 Cl s 103 0.943611 5 Cl s
56 -0.686744 3 Cl s 121 -0.611275 5 Cl s
55 0.551683 3 Cl s 57 0.523960 3 Cl s
104 -0.458379 5 Cl s 105 0.378796 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007355D+02
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007185D+02
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653728 5 Cl s 100 0.411803 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.968379D+00
MO Center= 6.2D-01, -9.6D-01, -6.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563295 2 C s 29 0.462441 2 C s
41 0.029155 2 C s 14 -0.028969 1 C s
Vector 4 Occ=1.000000D+00 E=-9.959571D+00
MO Center= -5.9D-01, -8.7D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563058 1 C s 2 0.462137 1 C s
Vector 5 Occ=1.000000D+00 E=-9.226809D+00
MO Center= 1.5D+00, 2.6D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610261 3 Cl s 57 0.496201 3 Cl s
56 -0.326373 3 Cl s 55 -0.121767 3 Cl s
59 0.062535 3 Cl s 76 0.045225 3 Cl s
60 -0.030181 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.212408D+00
MO Center= -1.6D+00, 4.6D-01, 6.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609880 5 Cl s 102 0.496237 5 Cl s
101 -0.326358 5 Cl s 100 -0.121756 5 Cl s
104 0.063460 5 Cl s 121 0.045352 5 Cl s
105 -0.030056 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.053278D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.889958 3 Cl py 61 0.647224 3 Cl px
63 -0.553509 3 Cl pz 65 0.240108 3 Cl py
64 0.174616 3 Cl px 66 -0.149334 3 Cl pz
68 0.039440 3 Cl py 67 0.028669 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.042522D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.928004 3 Cl px 62 -0.789327 3 Cl py
64 0.250293 3 Cl px 65 -0.212891 3 Cl py
63 -0.183956 3 Cl pz 66 -0.049615 3 Cl pz
67 0.040772 3 Cl px 68 -0.034711 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.042236D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.085212 3 Cl pz 61 0.487592 3 Cl px
62 0.320346 3 Cl py 66 0.292687 3 Cl pz
64 0.131506 3 Cl px 65 0.086399 3 Cl py
69 0.047688 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.038927D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.979440 5 Cl py 106 -0.739175 5 Cl px
110 0.264240 5 Cl py 109 -0.199422 5 Cl px
108 0.105631 5 Cl pz 113 0.043621 5 Cl py
112 -0.032910 5 Cl px 111 0.028499 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.028270D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.070753 5 Cl pz 106 0.536238 5 Cl px
107 0.289215 5 Cl py 111 0.288784 5 Cl pz
109 0.144624 5 Cl px 110 0.078002 5 Cl py
114 0.047262 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.027148D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.826744 5 Cl px 107 0.688634 5 Cl py
108 -0.600040 5 Cl pz 109 0.222973 5 Cl px
110 0.185723 5 Cl py 111 -0.161830 5 Cl pz
112 0.036442 5 Cl px 113 0.030363 5 Cl py
114 -0.026452 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.421743D-01
MO Center= -5.4D-01, -7.1D-02, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.414615 5 Cl s 105 0.374153 5 Cl s
103 -0.275969 5 Cl s 59 0.250939 3 Cl s
6 0.245408 1 C s 60 0.231973 3 Cl s
33 0.166260 2 C s 58 -0.166716 3 Cl s
102 -0.149386 5 Cl s 121 -0.130519 5 Cl s
Vector 14 Occ=1.000000D+00 E=-8.085394D-01
MO Center= 6.1D-01, 6.0D-02, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.490373 3 Cl s 60 0.445911 3 Cl s
58 -0.322554 3 Cl s 104 -0.297852 5 Cl s
105 -0.273503 5 Cl s 103 0.197090 5 Cl s
76 -0.193189 3 Cl s 57 -0.174867 3 Cl s
14 0.156493 1 C s 33 0.138114 2 C s
Vector 15 Occ=1.000000D+00 E=-6.646284D-01
MO Center= -2.2D-01, -5.9D-01, 2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.321351 1 C s 105 -0.297683 5 Cl s
104 -0.292819 5 Cl s 33 0.274647 2 C s
59 -0.212156 3 Cl s 60 -0.211658 3 Cl s
10 0.191658 1 C s 103 0.188716 5 Cl s
37 0.164757 2 C s 58 0.135980 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.128517D-01
MO Center= -2.0D-02, -3.7D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.269504 2 C s 41 -0.245758 2 C s
60 -0.245811 3 Cl s 14 0.240181 1 C s
37 0.232665 2 C s 59 -0.204226 3 Cl s
6 -0.192831 1 C s 105 0.193194 5 Cl s
10 -0.177052 1 C s 91 -0.162347 4 H s
Vector 17 Occ=1.000000D+00 E=-4.433867D-01
MO Center= -7.5D-01, -3.4D-02, 3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.284061 5 Cl py 115 -0.231795 5 Cl px
105 0.215416 5 Cl s 8 -0.201810 1 C py
107 -0.185525 5 Cl py 104 0.158785 5 Cl s
106 0.151247 5 Cl px 113 0.135922 5 Cl py
7 0.132097 1 C px 4 -0.130412 1 C py
Vector 18 Occ=1.000000D+00 E=-4.249988D-01
MO Center= 1.3D-01, -4.5D-01, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.263021 3 Cl py 14 -0.210618 1 C s
41 0.194167 2 C s 62 -0.174910 3 Cl py
34 -0.171228 2 C px 91 -0.168697 4 H s
115 0.156491 5 Cl px 8 0.143111 1 C py
60 0.143800 3 Cl s 68 0.129445 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.651952D-01
MO Center= -2.2D-01, -1.6D-01, 1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.285578 5 Cl pz 72 0.237590 3 Cl pz
108 -0.176361 5 Cl pz 9 0.174173 1 C pz
63 -0.145728 3 Cl pz 120 0.144662 5 Cl pz
115 0.143431 5 Cl px 36 0.141360 2 C pz
114 0.128403 5 Cl pz 75 0.121964 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.266084D-01
MO Center= 3.2D-01, 2.0D-01, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.371699 3 Cl pz 117 -0.296332 5 Cl pz
63 -0.228874 3 Cl pz 75 0.211286 3 Cl pz
70 0.208018 3 Cl px 108 0.183871 5 Cl pz
69 0.170411 3 Cl pz 120 -0.168000 5 Cl pz
115 -0.146984 5 Cl px 114 -0.136623 5 Cl pz
Vector 21 Occ=1.000000D+00 E=-3.248369D-01
MO Center= 1.3D+00, 1.7D-02, -6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.487478 1 C s 41 -0.473992 2 C s
70 0.426154 3 Cl px 71 -0.271972 3 Cl py
61 -0.262199 3 Cl px 73 0.249113 3 Cl px
37 0.199279 2 C s 67 0.195792 3 Cl px
62 0.170041 3 Cl py 74 -0.167079 3 Cl py
Vector 22 Occ=1.000000D+00 E=-2.911548D-01
MO Center= -1.4D+00, 2.3D-01, 6.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.423456 2 C s 14 0.392146 1 C s
115 0.348811 5 Cl px 116 0.320340 5 Cl py
117 -0.263290 5 Cl pz 118 0.225942 5 Cl px
106 -0.213549 5 Cl px 119 0.204578 5 Cl py
107 -0.200552 5 Cl py 120 -0.169689 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.257669D-01
MO Center= -1.8D-01, -3.5D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.274396 5 Cl pz 72 0.220885 3 Cl pz
9 -0.212854 1 C pz 120 0.202671 5 Cl pz
36 -0.197595 2 C pz 13 -0.190608 1 C pz
40 -0.169788 2 C pz 108 -0.164605 5 Cl pz
75 0.160274 3 Cl pz 115 0.139336 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.700801D-01
MO Center= 7.2D-01, -8.4D-01, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.421550 2 C s 121 0.322240 5 Cl s
71 0.273418 3 Cl py 35 -0.250454 2 C py
76 -0.246633 3 Cl s 39 -0.240392 2 C py
16 -0.231979 1 C py 41 0.230053 2 C s
74 0.222202 3 Cl py 33 0.214769 2 C s
Vector 25 Occ=0.000000D+00 E=-5.028047D-02
MO Center= 6.1D-02, -6.7D-01, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.431105 1 C pz 40 -0.411702 2 C pz
44 -0.410886 2 C pz 13 0.378641 1 C pz
36 -0.279027 2 C pz 9 0.253204 1 C pz
42 -0.203198 2 C px 15 0.201572 1 C px
38 -0.202183 2 C px 11 0.187028 1 C px
Vector 26 Occ=0.000000D+00 E=-2.650983D-02
MO Center= 4.7D-01, 1.6D-01, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.776875 2 C s 76 -1.841875 3 Cl s
121 -1.260316 5 Cl s 93 0.662525 4 H s
16 0.637984 1 C py 78 0.605118 3 Cl py
43 0.563101 2 C py 37 0.524041 2 C s
15 -0.521332 1 C px 77 0.502205 3 Cl px
Vector 27 Occ=0.000000D+00 E=-7.838015D-03
MO Center= -1.1D+00, -1.8D+00, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.783050 4 H s 41 -1.357568 2 C s
16 1.107208 1 C py 14 -0.988169 1 C s
10 -0.708839 1 C s 15 0.696535 1 C px
17 -0.646997 1 C pz 92 0.503210 4 H s
43 -0.312127 2 C py 76 0.277103 3 Cl s
Vector 28 Occ=0.000000D+00 E= 1.020441D-02
MO Center= -6.7D-01, 5.2D-01, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.582227 1 C s 41 -5.258115 2 C s
121 -4.330854 5 Cl s 16 2.281228 1 C py
76 1.606598 3 Cl s 123 1.402536 5 Cl py
43 -1.270856 2 C py 122 -1.136064 5 Cl px
42 1.000405 2 C px 17 -0.650870 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.712547D-02
MO Center= 9.7D-01, 3.2D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.043633 3 Cl s 121 -2.665805 5 Cl s
14 -2.286222 1 C s 42 -2.070400 2 C px
16 1.844864 1 C py 43 -1.655682 2 C py
44 1.478581 2 C pz 15 -1.422381 1 C px
78 -1.142005 3 Cl py 93 0.970553 4 H s
Vector 30 Occ=0.000000D+00 E= 4.104219D-02
MO Center= 1.3D-02, -9.8D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.115978 2 C s 14 -7.871994 1 C s
15 -3.964097 1 C px 42 -2.694564 2 C px
17 1.947147 1 C pz 93 -1.597782 4 H s
44 1.185747 2 C pz 121 -0.958962 5 Cl s
43 0.665882 2 C py 123 0.662391 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.783570D-02
MO Center= -2.2D-01, -2.5D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.469512 1 C pz 79 0.442115 3 Cl pz
124 0.423868 5 Cl pz 120 -0.256028 5 Cl pz
15 0.232835 1 C px 77 0.229527 3 Cl px
75 -0.228268 3 Cl pz 122 0.217608 5 Cl px
13 -0.141599 1 C pz 118 -0.128475 5 Cl px
Vector 32 Occ=0.000000D+00 E= 7.397589D-02
MO Center= -2.1D-01, 1.2D-01, 7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.440700 5 Cl s 16 -1.971648 1 C py
14 -1.250108 1 C s 41 -1.191849 2 C s
78 0.965434 3 Cl py 15 0.846728 1 C px
122 0.808069 5 Cl px 42 0.678245 2 C px
77 -0.536962 3 Cl px 124 -0.517050 5 Cl pz
Vector 33 Occ=0.000000D+00 E= 7.904390D-02
MO Center= 5.6D-01, -3.4D-03, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.091546 3 Cl pz 17 -0.701491 1 C pz
124 -0.540430 5 Cl pz 77 0.532938 3 Cl px
75 -0.410893 3 Cl pz 44 0.340255 2 C pz
15 -0.316917 1 C px 78 0.287274 3 Cl py
122 -0.269817 5 Cl px 120 0.249003 5 Cl pz
Vector 34 Occ=0.000000D+00 E= 8.000719D-02
MO Center= -2.3D-01, 1.2D-01, 8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.640358 1 C s 41 -3.013387 2 C s
121 -1.680846 5 Cl s 76 -0.966119 3 Cl s
93 -0.940591 4 H s 42 0.934227 2 C px
92 -0.794340 4 H s 77 -0.683295 3 Cl px
15 0.564376 1 C px 122 0.552892 5 Cl px
Vector 35 Occ=0.000000D+00 E= 9.072421D-02
MO Center= -5.7D-01, -3.3D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.458100 5 Cl pz 17 -1.153337 1 C pz
41 -0.913937 2 C s 14 0.833930 1 C s
79 0.823293 3 Cl pz 44 -0.724999 2 C pz
122 0.688859 5 Cl px 123 0.426522 5 Cl py
15 -0.396921 1 C px 120 -0.391115 5 Cl pz
Vector 36 Occ=0.000000D+00 E= 9.367657D-02
MO Center= -2.9D-01, -5.2D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.242554 2 C s 14 -11.709975 1 C s
76 -5.199596 3 Cl s 43 3.602690 2 C py
93 2.032927 4 H s 42 -1.390124 2 C px
78 1.352784 3 Cl py 10 1.307890 1 C s
16 -1.297936 1 C py 15 -1.209312 1 C px
Vector 37 Occ=0.000000D+00 E= 1.028904D-01
MO Center= 1.8D-02, -6.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.684194 1 C s 41 -7.991359 2 C s
121 -4.261375 5 Cl s 16 3.955268 1 C py
15 3.532474 1 C px 93 3.018654 4 H s
17 -2.805514 1 C pz 122 -1.662701 5 Cl px
43 -1.547415 2 C py 77 1.129754 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.128299D-01
MO Center= -6.4D-01, -2.7D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.003447 1 C s 41 -5.582793 2 C s
121 4.796763 5 Cl s 15 3.921007 1 C px
16 -3.862906 1 C py 93 -3.191386 4 H s
42 2.704203 2 C px 44 -1.703899 2 C pz
123 -1.660173 5 Cl py 78 1.371169 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.179637D-01
MO Center= 4.1D-01, -1.3D+00, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.437029 2 C s 14 -11.099151 1 C s
16 -6.046898 1 C py 43 4.582815 2 C py
121 4.295894 5 Cl s 93 -4.144210 4 H s
42 -3.314781 2 C px 17 2.733442 1 C pz
76 -2.706323 3 Cl s 15 -2.241283 1 C px
Vector 40 Occ=0.000000D+00 E= 1.353174D-01
MO Center= 2.5D-01, -7.2D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.582606 2 C pz 17 3.472629 1 C pz
42 -1.754431 2 C px 15 1.679053 1 C px
79 1.675239 3 Cl pz 124 -1.580565 5 Cl pz
43 -0.912237 2 C py 16 0.842233 1 C py
77 0.834549 3 Cl px 122 -0.782160 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.398369D-01
MO Center= -5.5D-01, -1.0D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.249945 4 H s 41 -4.985377 2 C s
15 4.682909 1 C px 14 -3.663034 1 C s
17 -2.691665 1 C pz 121 2.206212 5 Cl s
43 1.563771 2 C py 92 1.344310 4 H s
16 1.239492 1 C py 76 -1.119919 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.609600D-01
MO Center= 1.7D-01, -4.1D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.025480 1 C s 76 -12.497352 3 Cl s
42 8.846352 2 C px 121 -6.750857 5 Cl s
41 -5.789791 2 C s 44 -5.602161 2 C pz
43 4.646696 2 C py 78 3.052363 3 Cl py
123 2.401778 5 Cl py 15 2.068205 1 C px
Vector 43 Occ=0.000000D+00 E= 1.707942D-01
MO Center= 2.2D-01, -1.3D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -58.484788 2 C s 14 55.012136 1 C s
15 15.660650 1 C px 42 14.488665 2 C px
17 -7.568490 1 C pz 44 -7.167879 2 C pz
93 1.495232 4 H s 77 -1.463445 3 Cl px
122 -1.295611 5 Cl px 16 -1.221389 1 C py
Vector 44 Occ=0.000000D+00 E= 2.151710D-01
MO Center= -8.5D-01, -1.1D+00, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 25.817011 5 Cl s 16 -18.175361 1 C py
41 -15.506561 2 C s 15 12.267793 1 C px
76 -12.034100 3 Cl s 42 10.326055 2 C px
43 9.584615 2 C py 14 9.283300 1 C s
44 -7.761037 2 C pz 123 -4.787195 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.207016D-01
MO Center= 3.2D-01, -1.2D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -29.407958 2 C s 14 27.818998 1 C s
76 22.308228 3 Cl s 121 -16.299484 5 Cl s
43 -9.683916 2 C py 16 6.331023 1 C py
78 -3.993774 3 Cl py 77 -3.945468 3 Cl px
44 3.436505 2 C pz 123 3.391751 5 Cl py
Vector 46 Occ=0.000000D+00 E= 2.698568D-01
MO Center= -2.8D-02, -4.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -33.259516 2 C s 14 32.714565 1 C s
15 9.566653 1 C px 42 8.632706 2 C px
17 -5.861997 1 C pz 10 -4.416287 1 C s
121 -4.107609 5 Cl s 16 3.815542 1 C py
37 3.822241 2 C s 44 -3.833103 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.349086D-01
MO Center= -1.4D-01, 7.2D-03, 7.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.817883 2 C s 14 -0.621985 1 C s
76 -0.335236 3 Cl s 121 0.324867 5 Cl s
87 0.311794 3 Cl d 0 16 -0.299709 1 C py
133 -0.281443 5 Cl d 1 88 0.255838 3 Cl d 1
132 -0.247641 5 Cl d 0 120 -0.238139 5 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.409967D-01
MO Center= 9.0D-02, -1.9D-02, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.388622 1 C s 16 -4.435902 1 C py
41 -4.257184 2 C s 42 3.520205 2 C px
76 -3.063763 3 Cl s 93 -2.963598 4 H s
92 -2.475255 4 H s 44 -2.378477 2 C pz
43 2.274969 2 C py 121 1.360349 5 Cl s
Vector 49 Occ=0.000000D+00 E= 3.589563D-01
MO Center= 5.2D-02, 2.7D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.510897 1 C s 41 -0.464227 2 C s
79 0.448139 3 Cl pz 75 -0.439669 3 Cl pz
86 -0.433667 3 Cl d -1 120 -0.375911 5 Cl pz
124 0.376417 5 Cl pz 131 -0.325300 5 Cl d -1
132 0.326304 5 Cl d 0 44 -0.269685 2 C pz
Vector 50 Occ=0.000000D+00 E= 3.631179D-01
MO Center= 5.7D-02, 1.1D-01, -6.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.627731 1 C s 41 -2.769282 2 C s
42 2.231303 2 C px 16 -1.222261 1 C py
44 -1.212333 2 C pz 77 -1.188973 3 Cl px
93 -1.144414 4 H s 122 1.027574 5 Cl px
73 0.972708 3 Cl px 118 -0.948542 5 Cl px
Vector 51 Occ=0.000000D+00 E= 3.798319D-01
MO Center= 3.0D-01, 4.8D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.507811 2 C s 14 -3.732261 1 C s
76 -3.505691 3 Cl s 43 1.624197 2 C py
74 1.486147 3 Cl py 92 1.036299 4 H s
119 1.014873 5 Cl py 123 -0.827458 5 Cl py
93 0.804930 4 H s 38 0.664405 2 C px
Vector 52 Occ=0.000000D+00 E= 3.841845D-01
MO Center= -3.3D-01, 1.5D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.727521 1 C s 41 -7.489664 2 C s
121 -4.609660 5 Cl s 76 4.024734 3 Cl s
43 -2.443707 2 C py 16 2.271839 1 C py
37 1.338296 2 C s 11 -1.234756 1 C px
92 -1.225103 4 H s 78 -1.136039 3 Cl py
Vector 53 Occ=0.000000D+00 E= 3.857669D-01
MO Center= 1.9D-01, 2.2D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.491186 5 Cl pz 75 -0.427862 3 Cl pz
88 0.372683 3 Cl d 1 124 -0.364274 5 Cl pz
132 0.357687 5 Cl d 0 79 0.336688 3 Cl pz
87 0.307568 3 Cl d 0 89 -0.283499 3 Cl d 2
133 0.279003 5 Cl d 1 86 0.245413 3 Cl d -1
Vector 54 Occ=0.000000D+00 E= 4.013988D-01
MO Center= -1.3D-01, 3.8D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.873588 5 Cl pz 124 -0.872902 5 Cl pz
79 0.840093 3 Cl pz 75 -0.790265 3 Cl pz
44 -0.765964 2 C pz 17 0.752504 1 C pz
118 0.431830 5 Cl px 122 -0.426745 5 Cl px
77 0.413953 3 Cl px 42 -0.399129 2 C px
Vector 55 Occ=0.000000D+00 E= 4.146469D-01
MO Center= -3.3D-01, 3.5D-01, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.844527 3 Cl s 121 -4.022859 5 Cl s
10 3.611185 1 C s 14 2.795805 1 C s
37 -2.740399 2 C s 43 -2.280377 2 C py
119 2.091025 5 Cl py 15 -2.063324 1 C px
42 -1.678496 2 C px 92 -1.627544 4 H s
Vector 56 Occ=0.000000D+00 E= 4.183722D-01
MO Center= 8.7D-02, 3.1D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.359579 3 Cl pz 120 1.214222 5 Cl pz
79 -0.831316 3 Cl pz 124 -0.721260 5 Cl pz
73 0.637437 3 Cl px 72 -0.629694 3 Cl pz
117 -0.583194 5 Cl pz 118 0.578684 5 Cl px
77 -0.416306 3 Cl px 119 0.385022 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.245704D-01
MO Center= 2.6D-02, -4.9D-02, 7.0D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.504495 1 C s 118 -1.233252 5 Cl px
73 1.203193 3 Cl px 15 0.932861 1 C px
41 -0.903494 2 C s 76 -0.797612 3 Cl s
120 0.657876 5 Cl pz 93 0.619344 4 H s
105 -0.532331 5 Cl s 121 -0.533574 5 Cl s
Vector 58 Occ=0.000000D+00 E= 4.560355D-01
MO Center= 1.1D-02, -3.2D-01, 8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.076331 2 C s 76 -3.038965 3 Cl s
37 2.389537 2 C s 16 -2.226731 1 C py
93 -1.735653 4 H s 74 1.659543 3 Cl py
43 1.409800 2 C py 11 -1.325363 1 C px
92 -1.281690 4 H s 12 1.235454 1 C py
Vector 59 Occ=0.000000D+00 E= 4.704331D-01
MO Center= -4.4D-02, 1.3D-01, -1.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.173572 5 Cl pz 75 1.122418 3 Cl pz
124 0.759758 5 Cl pz 79 -0.667733 3 Cl pz
118 -0.584116 5 Cl px 73 0.565136 3 Cl px
117 0.536829 5 Cl pz 72 -0.510504 3 Cl pz
122 0.378016 5 Cl px 77 -0.343936 3 Cl px
Vector 60 Occ=0.000000D+00 E= 4.865737D-01
MO Center= 1.1D-01, 2.6D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.285145 1 C s 41 -9.014734 2 C s
42 3.963512 2 C px 15 3.735095 1 C px
76 -3.055066 3 Cl s 44 -2.195068 2 C pz
121 1.810133 5 Cl s 78 1.543182 3 Cl py
16 -1.518205 1 C py 17 -1.491625 1 C pz
Vector 61 Occ=0.000000D+00 E= 5.005140D-01
MO Center= -4.0D-01, -1.1D+00, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.121695 1 C pz 17 -0.967476 1 C pz
124 0.706829 5 Cl pz 120 -0.598231 5 Cl pz
11 0.585315 1 C px 9 -0.575847 1 C pz
15 -0.524836 1 C px 40 0.443621 2 C pz
75 -0.420459 3 Cl pz 122 0.384505 5 Cl px
Vector 62 Occ=0.000000D+00 E= 5.163241D-01
MO Center= -8.2D-01, -1.1D+00, 7.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 13.734565 5 Cl s 16 -10.494247 1 C py
76 -6.714523 3 Cl s 41 -6.167190 2 C s
92 -5.759577 4 H s 14 5.680309 1 C s
43 5.560811 2 C py 15 5.096637 1 C px
42 4.857526 2 C px 44 -3.934838 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.545845D-01
MO Center= 2.9D-01, -9.7D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -5.482704 2 C s 38 5.020900 2 C px
11 4.991497 1 C px 76 -4.375840 3 Cl s
10 4.307601 1 C s 92 3.086340 4 H s
13 -2.746071 1 C pz 40 -2.470871 2 C pz
14 2.210747 1 C s 15 1.248380 1 C px
Vector 64 Occ=0.000000D+00 E= 5.649659D-01
MO Center= 5.2D-01, -8.8D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.705740 1 C s 41 -10.796347 2 C s
121 -8.943267 5 Cl s 76 6.232404 3 Cl s
16 4.146900 1 C py 12 2.665617 1 C py
39 -2.388587 2 C py 43 -2.317434 2 C py
11 -1.800152 1 C px 122 -1.563280 5 Cl px
Vector 65 Occ=0.000000D+00 E= 5.871859D-01
MO Center= 3.1D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.776838 2 C pz 44 -1.655857 2 C pz
17 1.326356 1 C pz 13 -0.950840 1 C pz
38 0.908300 2 C px 42 -0.864917 2 C px
79 0.864041 3 Cl pz 75 -0.846195 3 Cl pz
36 -0.626566 2 C pz 15 0.611566 1 C px
Vector 66 Occ=0.000000D+00 E= 5.967297D-01
MO Center= -3.6D-01, -1.1D+00, 4.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.375594 1 C s 93 2.926114 4 H s
41 -2.200283 2 C s 121 -1.857676 5 Cl s
91 -1.696745 4 H s 16 1.470392 1 C py
38 1.450584 2 C px 92 -1.430419 4 H s
12 -1.367790 1 C py 6 -0.856240 1 C s
Vector 67 Occ=0.000000D+00 E= 6.384076D-01
MO Center= -1.4D-01, -5.5D-01, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.343907 2 C s 14 -3.003540 1 C s
121 1.885683 5 Cl s 76 -1.849955 3 Cl s
11 1.267070 1 C px 16 -1.136522 1 C py
13 1.086590 1 C pz 40 -1.055821 2 C pz
43 0.939037 2 C py 122 0.752288 5 Cl px
Vector 68 Occ=0.000000D+00 E= 6.399276D-01
MO Center= 4.5D-02, -2.5D-01, 6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.708063 2 C s 14 -5.871591 1 C s
76 -3.940832 3 Cl s 121 3.708138 5 Cl s
16 -1.680948 1 C py 38 1.594033 2 C px
43 1.536197 2 C py 39 1.069492 2 C py
77 1.064576 3 Cl px 12 -1.054850 1 C py
Vector 69 Occ=0.000000D+00 E= 7.005094D-01
MO Center= 1.4D-01, -4.0D-01, 3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.815457 1 C s 121 -6.030140 5 Cl s
10 -5.272938 1 C s 37 2.570607 2 C s
38 -2.482194 2 C px 76 -2.449996 3 Cl s
41 -2.202066 2 C s 42 2.132634 2 C px
16 2.064879 1 C py 12 1.986616 1 C py
Vector 70 Occ=0.000000D+00 E= 7.303835D-01
MO Center= -2.6D-01, -3.7D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.854462 1 C s 41 -8.027392 2 C s
76 7.781801 3 Cl s 121 -6.545100 5 Cl s
43 -3.372970 2 C py 12 2.561560 1 C py
16 2.124287 1 C py 15 -2.072776 1 C px
91 1.968040 4 H s 123 1.590168 5 Cl py
Vector 71 Occ=0.000000D+00 E= 7.717031D-01
MO Center= -2.9D-01, -6.4D-01, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -18.899048 2 C s 14 17.636001 1 C s
37 8.705307 2 C s 10 -8.028952 1 C s
15 7.441895 1 C px 42 7.131998 2 C px
121 5.610413 5 Cl s 76 -4.691533 3 Cl s
44 -4.193101 2 C pz 11 -3.970326 1 C px
Vector 72 Occ=0.000000D+00 E= 8.008945D-01
MO Center= 8.9D-02, -6.6D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.910001 2 C s 14 -15.284130 1 C s
10 6.246807 1 C s 15 -4.462535 1 C px
37 -4.094726 2 C s 76 -3.318854 3 Cl s
42 -3.229561 2 C px 17 2.248576 1 C pz
38 1.656578 2 C px 11 1.312569 1 C px
Vector 73 Occ=0.000000D+00 E= 8.468685D-01
MO Center= -2.2D-01, -6.8D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.078872 1 C s 41 -12.353505 2 C s
37 7.750387 2 C s 10 -5.586211 1 C s
121 -4.739098 5 Cl s 16 3.131674 1 C py
42 3.055987 2 C px 11 -3.007214 1 C px
15 2.757315 1 C px 17 -2.254058 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.585189D-01
MO Center= 1.9D-01, -6.5D-01, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.328547 1 C s 41 -1.201044 2 C s
40 0.775807 2 C pz 37 0.762006 2 C s
75 -0.640968 3 Cl pz 10 -0.589486 1 C s
52 -0.463855 2 C d 0 24 0.436658 1 C d -1
44 -0.426427 2 C pz 27 -0.421402 1 C d 2
Vector 75 Occ=0.000000D+00 E= 8.938207D-01
MO Center= -5.2D-01, -1.0D+00, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.528881 1 C pz 40 -0.973929 2 C pz
99 -0.971857 4 H pz 11 0.790130 1 C px
120 -0.618047 5 Cl pz 97 -0.488079 4 H px
17 -0.476991 1 C pz 38 -0.458183 2 C px
51 -0.422073 2 C d -1 12 0.410901 1 C py
Vector 76 Occ=0.000000D+00 E= 9.862769D-01
MO Center= -6.3D-01, -6.6D-01, 4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -6.132009 5 Cl s 14 5.578428 1 C s
37 3.400365 2 C s 76 2.951567 3 Cl s
11 -2.745684 1 C px 41 -2.714825 2 C s
10 -2.554880 1 C s 16 2.030453 1 C py
12 1.741177 1 C py 123 1.420381 5 Cl py
Vector 77 Occ=0.000000D+00 E= 1.085239D+00
MO Center= 1.1D+00, 2.1D-02, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.463994 3 Cl s 60 -4.718421 3 Cl s
14 -4.057817 1 C s 59 2.590927 3 Cl s
42 -2.576207 2 C px 37 2.498975 2 C s
43 -2.362870 2 C py 16 2.133049 1 C py
44 1.912193 2 C pz 78 -1.828803 3 Cl py
Vector 78 Occ=0.000000D+00 E= 1.121602D+00
MO Center= -3.0D-01, -9.1D-01, 3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.256832 1 C d 0 40 0.980468 2 C pz
99 -0.877424 4 H pz 13 -0.839421 1 C pz
24 -0.712231 1 C d -1 53 0.688660 2 C d 1
26 0.653907 1 C d 1 23 -0.648819 1 C d -2
51 0.641902 2 C d -1 38 0.633149 2 C px
Vector 79 Occ=0.000000D+00 E= 1.130722D+00
MO Center= -1.1D+00, -9.8D-02, 5.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.445227 2 C s 41 -5.482711 2 C s
105 -5.490127 5 Cl s 11 -5.225489 1 C px
121 4.554166 5 Cl s 10 -3.175297 1 C s
15 3.016240 1 C px 12 2.417847 1 C py
104 2.144492 5 Cl s 38 -2.052244 2 C px
Vector 80 Occ=0.000000D+00 E= 1.204406D+00
MO Center= 9.1D-03, -8.2D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.308218 1 C s 52 1.202146 2 C d 0
13 -1.042264 1 C pz 14 -0.990791 1 C s
26 0.973603 1 C d 1 24 0.961208 1 C d -1
38 0.959307 2 C px 37 -0.871819 2 C s
27 -0.754298 1 C d 2 53 0.697037 2 C d 1
Vector 81 Occ=0.000000D+00 E= 1.213695D+00
MO Center= 1.8D-01, -8.6D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.627857 1 C s 14 -8.019748 1 C s
37 -6.926047 2 C s 41 5.636679 2 C s
38 5.167823 2 C px 11 3.948405 1 C px
42 -2.788277 2 C px 60 -2.794947 3 Cl s
40 -2.719613 2 C pz 105 -2.371615 5 Cl s
Vector 82 Occ=0.000000D+00 E= 1.264048D+00
MO Center= -4.1D-01, -7.7D-01, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.745433 2 C s 10 -6.067740 1 C s
14 5.621428 1 C s 41 -5.497041 2 C s
105 3.181731 5 Cl s 60 -3.119327 3 Cl s
12 -2.774254 1 C py 39 2.688582 2 C py
92 -2.354441 4 H s 16 -1.658614 1 C py
Vector 83 Occ=0.000000D+00 E= 1.312892D+00
MO Center= 1.9D-01, -8.8D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.965588 2 C s 41 -5.233348 2 C s
14 5.005480 1 C s 38 -3.239165 2 C px
11 -2.555582 1 C px 105 -2.362557 5 Cl s
16 -2.047195 1 C py 42 1.917102 2 C px
92 -1.904187 4 H s 10 -1.659166 1 C s
Vector 84 Occ=0.000000D+00 E= 1.395840D+00
MO Center= -4.6D-01, -1.4D+00, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.379006 1 C s 14 -5.562746 1 C s
37 -5.332811 2 C s 41 4.884951 2 C s
121 3.752350 5 Cl s 92 -3.252890 4 H s
16 -2.788253 1 C py 38 2.325279 2 C px
91 -2.260537 4 H s 12 -2.111420 1 C py
Vector 85 Occ=0.000000D+00 E= 1.434025D+00
MO Center= -5.9D-01, -7.8D-01, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.758700 1 C s 91 -4.529070 4 H s
27 -2.141424 1 C d 2 14 -1.994862 1 C s
98 -1.728463 4 H py 60 1.628378 3 Cl s
92 -1.626899 4 H s 39 -1.526151 2 C py
11 -1.397939 1 C px 33 1.386294 2 C s
Vector 86 Occ=0.000000D+00 E= 1.645541D+00
MO Center= 2.4D-01, -9.3D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.233940 2 C s 41 -7.239068 2 C s
14 7.076783 1 C s 10 -5.479912 1 C s
23 3.334081 1 C d -2 60 -2.909337 3 Cl s
50 2.433318 2 C d -2 105 2.198940 5 Cl s
42 2.160175 2 C px 15 2.005367 1 C px
Vector 87 Occ=0.000000D+00 E= 2.142008D+00
MO Center= 2.5D-01, 3.2D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.392835 3 Cl pz 69 1.294646 3 Cl pz
117 -1.157937 5 Cl pz 114 1.082039 5 Cl pz
75 0.804985 3 Cl pz 70 -0.701185 3 Cl px
120 0.653380 5 Cl pz 67 0.649563 3 Cl px
115 -0.582900 5 Cl px 112 0.542368 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.195949D+00
MO Center= 7.5D-01, 3.5D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.313453 2 C s 14 -1.698180 1 C s
70 1.354789 3 Cl px 71 -1.283857 3 Cl py
67 -1.243386 3 Cl px 37 -1.214108 2 C s
68 1.098951 3 Cl py 10 1.010753 1 C s
73 -0.835349 3 Cl px 15 -0.777345 1 C px
Vector 89 Occ=0.000000D+00 E= 2.199111D+00
MO Center= -2.2D-01, 4.4D-01, -5.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.437806 5 Cl pz 114 -1.280524 5 Cl pz
72 -1.214864 3 Cl pz 69 1.081245 3 Cl pz
120 -0.865153 5 Cl pz 75 0.740583 3 Cl pz
115 0.715488 5 Cl px 112 -0.637752 5 Cl px
70 -0.598883 3 Cl px 67 0.533546 3 Cl px
Vector 90 Occ=0.000000D+00 E= 2.212777D+00
MO Center= -3.7D-01, 3.7D-01, 8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.237914 4 H s 115 1.177326 5 Cl px
41 1.091281 2 C s 112 -1.002671 5 Cl px
15 -0.961846 1 C px 116 0.948764 5 Cl py
14 -0.885825 1 C s 76 0.858144 3 Cl s
117 -0.847137 5 Cl pz 113 -0.834228 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.247297D+00
MO Center= 6.8D-01, 3.1D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.570107 3 Cl d -1 83 0.508998 3 Cl d 1
84 -0.427793 3 Cl d 2 127 -0.411564 5 Cl d 0
86 -0.373596 3 Cl d -1 88 -0.332754 3 Cl d 1
117 -0.297670 5 Cl pz 89 0.279915 3 Cl d 2
132 0.268335 5 Cl d 0 82 0.266419 3 Cl d 0
Vector 92 Occ=0.000000D+00 E= 2.258817D+00
MO Center= -1.3D-01, 3.8D-01, -3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.180291 2 C s 14 1.154167 1 C s
10 -0.772577 1 C s 116 0.724116 5 Cl py
113 -0.689392 5 Cl py 71 0.609791 3 Cl py
37 0.543306 2 C s 119 -0.494270 5 Cl py
68 -0.469446 3 Cl py 91 0.457030 4 H s
Vector 93 Occ=0.000000D+00 E= 2.272795D+00
MO Center= -7.2D-01, 3.5D-01, 2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.684969 5 Cl d 0 132 -0.462574 5 Cl d 0
125 -0.365666 5 Cl d -2 128 0.360816 5 Cl d 1
126 -0.324279 5 Cl d -1 81 0.321189 3 Cl d -1
83 0.308043 3 Cl d 1 72 0.276802 3 Cl pz
84 -0.257459 3 Cl d 2 130 0.250909 5 Cl d -2
Vector 94 Occ=0.000000D+00 E= 2.310998D+00
MO Center= -5.2D-01, 2.7D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.609456 1 C s 41 -5.513291 2 C s
15 1.310339 1 C px 42 1.308661 2 C px
116 -1.003814 5 Cl py 121 -0.989615 5 Cl s
17 -0.877120 1 C pz 16 0.794709 1 C py
71 0.776396 3 Cl py 113 0.728656 5 Cl py
Vector 95 Occ=0.000000D+00 E= 2.320118D+00
MO Center= 7.5D-02, 4.4D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.093838 2 C s 121 -2.066760 5 Cl s
16 1.333953 1 C py 14 -1.325212 1 C s
71 -1.105382 3 Cl py 76 -1.080785 3 Cl s
115 1.047966 5 Cl px 15 -0.967893 1 C px
37 -0.959709 2 C s 112 -0.912990 5 Cl px
Vector 96 Occ=0.000000D+00 E= 2.370881D+00
MO Center= 4.3D-01, 3.0D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.617083 3 Cl d 0 87 -0.530946 3 Cl d 0
126 -0.467021 5 Cl d -1 81 -0.449675 3 Cl d -1
131 0.392130 5 Cl d -1 86 0.387295 3 Cl d -1
80 -0.380505 3 Cl d -2 85 0.327311 3 Cl d -2
128 -0.320191 5 Cl d 1 129 0.299630 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.402198D+00
MO Center= 7.3D-01, 3.1D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -3.458990 5 Cl s 76 3.358999 3 Cl s
10 -2.814555 1 C s 37 2.526917 2 C s
16 2.144366 1 C py 43 -1.880668 2 C py
15 -1.219057 1 C px 42 -1.206088 2 C px
44 1.101214 2 C pz 14 0.970908 1 C s
Vector 98 Occ=0.000000D+00 E= 2.420161D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.643473 5 Cl d -1 131 -0.619195 5 Cl d -1
82 0.450977 3 Cl d 0 87 -0.435050 3 Cl d 0
128 0.424299 5 Cl d 1 133 -0.410264 5 Cl d 1
129 -0.392628 5 Cl d 2 13 -0.379610 1 C pz
134 0.379616 5 Cl d 2 81 -0.334925 3 Cl d -1
Vector 99 Occ=0.000000D+00 E= 2.436096D+00
MO Center= 5.8D-01, 2.3D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.499747 1 C s 41 -4.894794 2 C s
121 -4.038023 5 Cl s 76 3.068865 3 Cl s
16 1.942220 1 C py 37 1.934642 2 C s
10 -1.791832 1 C s 43 -1.558578 2 C py
105 1.020530 5 Cl s 115 0.995739 5 Cl px
Vector 100 Occ=0.000000D+00 E= 2.461566D+00
MO Center= -1.1D+00, 2.0D-01, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.060587 1 C s 37 -2.891454 2 C s
14 -1.765624 1 C s 11 1.648786 1 C px
16 1.533713 1 C py 76 1.540667 3 Cl s
91 -1.448552 4 H s 38 1.394724 2 C px
121 -1.356220 5 Cl s 42 -1.049234 2 C px
Vector 101 Occ=0.000000D+00 E= 2.580703D+00
MO Center= -1.0D-01, -4.7D-01, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.809573 1 C s 41 -4.461346 2 C s
37 2.662785 2 C s 91 2.201396 4 H s
12 1.739652 1 C py 60 -1.733370 3 Cl s
10 -1.212642 1 C s 105 -1.206922 5 Cl s
121 -1.149457 5 Cl s 71 1.105977 3 Cl py
Vector 102 Occ=0.000000D+00 E= 2.582598D+00
MO Center= -5.9D-02, -7.9D-01, 2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.854764 1 C s 41 -2.231093 2 C s
37 1.280352 2 C s 91 1.017460 4 H s
60 -0.817070 3 Cl s 9 0.812938 1 C pz
36 0.807676 2 C pz 12 0.711049 1 C py
32 -0.707556 2 C pz 5 -0.701259 1 C pz
Vector 103 Occ=0.000000D+00 E= 2.711625D+00
MO Center= 4.0D-01, -7.8D-01, 5.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.689560 1 C s 41 -3.693617 2 C s
91 2.948784 4 H s 60 2.703929 3 Cl s
37 -2.519124 2 C s 12 2.312983 1 C py
39 -2.110915 2 C py 105 -1.626455 5 Cl s
71 -1.295552 3 Cl py 40 1.045064 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.738512D+00
MO Center= -1.0D+00, -4.3D-01, 6.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -6.668087 1 C s 10 6.115823 1 C s
41 4.764522 2 C s 105 -3.479026 5 Cl s
91 -2.804382 4 H s 116 2.269904 5 Cl py
37 -2.021080 2 C s 42 -1.599013 2 C px
11 -1.478885 1 C px 115 -1.233911 5 Cl px
Vector 105 Occ=0.000000D+00 E= 2.751063D+00
MO Center= 2.4D-02, -9.3D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.195150 2 C pz 9 1.110226 1 C pz
32 0.842900 2 C pz 5 -0.770643 1 C pz
34 -0.602295 2 C px 40 0.543205 2 C pz
7 0.540218 1 C px 17 0.521979 1 C pz
44 -0.482583 2 C pz 13 -0.466135 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.966613D+00
MO Center= 9.8D-02, -8.8D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.249386 2 C s 14 -5.330232 1 C s
10 4.019805 1 C s 37 -3.601260 2 C s
15 -1.845055 1 C px 42 -1.295644 2 C px
60 1.109532 3 Cl s 11 1.091225 1 C px
17 1.071240 1 C pz 35 -1.032644 2 C py
Vector 107 Occ=0.000000D+00 E= 2.983800D+00
MO Center= -3.3D-03, -9.1D-01, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.834998 2 C s 41 -3.245662 2 C s
14 2.707739 1 C s 10 -2.564057 1 C s
91 -1.359574 4 H s 12 -1.177830 1 C py
15 1.094189 1 C px 11 -1.061206 1 C px
60 -1.004688 3 Cl s 38 -0.983026 2 C px
Vector 108 Occ=0.000000D+00 E= 3.030553D+00
MO Center= -4.0D-02, -9.4D-01, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.600607 1 C d 0 48 -0.454908 2 C d 1
21 0.410168 1 C d 1 47 -0.385439 2 C d 0
25 -0.379203 1 C d 0 49 0.342325 2 C d 2
52 0.288453 2 C d 0 46 -0.286844 2 C d -1
53 0.274384 2 C d 1 40 -0.256120 2 C pz
Vector 109 Occ=0.000000D+00 E= 3.126906D+00
MO Center= -1.7D-01, -9.5D-01, 3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.708225 1 C d -1 24 -0.495533 1 C d -1
46 0.435778 2 C d -1 47 -0.403125 2 C d 0
45 0.329493 2 C d -2 22 -0.291458 1 C d 2
13 -0.287293 1 C pz 18 0.274931 1 C d -2
120 0.271786 5 Cl pz 21 0.263979 1 C d 1
Vector 110 Occ=0.000000D+00 E= 3.132837D+00
MO Center= -1.7D-01, -8.6D-01, 3.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.888917 2 C s 14 -3.233409 1 C s
37 -3.208719 2 C s 10 2.445038 1 C s
91 -1.737667 4 H s 60 1.498762 3 Cl s
35 -1.005673 2 C py 76 -1.000480 3 Cl s
71 -0.884354 3 Cl py 16 0.831580 1 C py
Vector 111 Occ=0.000000D+00 E= 3.255646D+00
MO Center= -4.0D-01, -8.4D-01, 4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.774682 5 Cl s 14 -2.659195 1 C s
10 2.621575 1 C s 116 1.664775 5 Cl py
7 -1.424535 1 C px 115 -1.333752 5 Cl px
91 -1.280856 4 H s 60 -1.059164 3 Cl s
8 1.025462 1 C py 41 0.970130 2 C s
Vector 112 Occ=0.000000D+00 E= 3.283731D+00
MO Center= -1.0D-02, -7.1D-01, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.887338 1 C s 14 -2.604666 1 C s
91 -2.311592 4 H s 41 2.167759 2 C s
8 -2.143346 1 C py 60 -1.435141 3 Cl s
34 1.369737 2 C px 11 1.297550 1 C px
105 1.260465 5 Cl s 37 -1.214716 2 C s
Vector 113 Occ=0.000000D+00 E= 3.330917D+00
MO Center= 2.2D-01, -9.6D-01, 1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.776828 2 C d -1 51 -0.611049 2 C d -1
24 0.573669 1 C d -1 19 -0.511200 1 C d -1
45 0.382706 2 C d -2 50 -0.348298 2 C d -2
52 0.338159 2 C d 0 13 0.300009 1 C pz
47 -0.299024 2 C d 0 23 0.294892 1 C d -2
Vector 114 Occ=0.000000D+00 E= 3.346853D+00
MO Center= 1.5D-01, -1.0D+00, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.591908 2 C s 10 -4.075047 1 C s
14 3.318597 1 C s 41 -2.763135 2 C s
11 -1.627514 1 C px 38 -1.434368 2 C px
92 -1.152620 4 H s 34 -1.013113 2 C px
13 1.007624 1 C pz 16 -1.005918 1 C py
Vector 115 Occ=0.000000D+00 E= 3.402224D+00
MO Center= -2.3D-02, -9.2D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.228127 1 C s 14 -4.559405 1 C s
37 -4.530054 2 C s 41 4.169189 2 C s
38 2.139978 2 C px 11 1.543259 1 C px
42 -1.311645 2 C px 7 1.082891 1 C px
15 -1.044223 1 C px 40 -1.007525 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.509371D+00
MO Center= 5.4D-02, -9.3D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.641397 1 C pz 40 -0.598943 2 C pz
47 0.572196 2 C d 0 52 -0.572139 2 C d 0
48 0.510096 2 C d 1 25 -0.496078 1 C d 0
26 -0.495152 1 C d 1 20 0.492134 1 C d 0
53 -0.493266 2 C d 1 21 0.489320 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.518328D+00
MO Center= -6.5D-02, -9.0D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.852028 2 C s 14 -5.167851 1 C s
37 -3.316977 2 C s 11 2.731555 1 C px
38 2.722151 2 C px 10 2.606735 1 C s
7 2.006878 1 C px 60 -1.945670 3 Cl s
27 1.845255 1 C d 2 91 1.797052 4 H s
Vector 118 Occ=0.000000D+00 E= 3.712003D+00
MO Center= 5.6D-02, -9.5D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.350002 5 Cl s 14 2.328888 1 C s
41 -1.984852 2 C s 23 1.910749 1 C d -2
50 1.345564 2 C d -2 12 1.204093 1 C py
16 1.202118 1 C py 39 -1.197631 2 C py
76 1.135953 3 Cl s 91 -0.837224 4 H s
Vector 119 Occ=0.000000D+00 E= 3.838516D+00
MO Center= -9.2D-01, -1.7D+00, 9.1D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.026093 4 H pz 99 -0.848305 4 H pz
94 0.516716 4 H px 97 -0.427899 4 H px
13 0.388000 1 C pz 19 0.315097 1 C d -1
24 -0.296004 1 C d -1 20 -0.280430 1 C d 0
95 0.276508 4 H py 25 0.264526 1 C d 0
Vector 120 Occ=0.000000D+00 E= 3.953886D+00
MO Center= -9.1D-01, -1.7D+00, 9.2D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.054853 1 C px 37 -1.573791 2 C s
10 1.334646 1 C s 121 1.251673 5 Cl s
38 1.187530 2 C px 12 -1.083618 1 C py
94 1.069328 4 H px 105 1.025276 5 Cl s
97 -1.011658 4 H px 13 -0.743116 1 C pz
Vector 121 Occ=0.000000D+00 E= 4.253165D+00
MO Center= -1.5D-01, -9.9D-01, 3.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.647317 1 C s 7 -1.461674 1 C px
105 -1.247443 5 Cl s 34 -1.234187 2 C px
91 -1.114535 4 H s 121 1.093863 5 Cl s
37 -1.063947 2 C s 60 0.947094 3 Cl s
41 -0.907511 2 C s 92 -0.851877 4 H s
Vector 122 Occ=0.000000D+00 E= 4.769594D+00
MO Center= -6.7D-01, -1.4D+00, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.776147 1 C s 92 -1.419402 4 H s
16 -1.189320 1 C py 121 1.093863 5 Cl s
7 1.063180 1 C px 14 -1.065042 1 C s
41 1.011889 2 C s 95 0.985634 4 H py
34 0.913318 2 C px 8 0.778006 1 C py
Vector 123 Occ=0.000000D+00 E= 9.572421D+00
MO Center= 1.1D+00, 2.9D-01, -6.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.971490 3 Cl s 57 -2.488091 3 Cl s
76 -2.366967 3 Cl s 59 -1.930619 3 Cl s
60 1.716028 3 Cl s 14 1.633063 1 C s
103 1.173190 5 Cl s 102 -0.983124 5 Cl s
42 0.824813 2 C px 41 0.777283 2 C s
Vector 124 Occ=0.000000D+00 E= 9.688129D+00
MO Center= -1.1D+00, 4.3D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.011010 5 Cl s 121 -2.618605 5 Cl s
102 -2.499250 5 Cl s 104 -2.010128 5 Cl s
105 1.611633 5 Cl s 76 1.548622 3 Cl s
58 -1.191586 3 Cl s 15 -1.138609 1 C px
16 1.111213 1 C py 57 0.988459 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.318236D+01
MO Center= 1.2D-01, -9.2D-01, 1.8D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.691225 2 C s 28 1.565368 2 C s
2 -1.381682 1 C s 1 1.279375 1 C s
14 -1.138863 1 C s 41 1.069473 2 C s
37 -0.561594 2 C s 33 0.546861 2 C s
91 -0.524454 4 H s 6 0.403316 1 C s
Vector 126 Occ=0.000000D+00 E= 2.364383D+01
MO Center= -1.1D-01, -9.0D-01, 2.9D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.727256 1 C s 1 1.571055 1 C s
29 1.417009 2 C s 28 -1.288707 2 C s
41 -0.640000 2 C s 6 0.609174 1 C s
14 0.594337 1 C s 33 -0.497436 2 C s
34 0.354729 2 C px 12 -0.303365 1 C py
Vector 127 Occ=0.000000D+00 E= 2.557891D+01
MO Center= 2.8D-01, 3.5D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.305015 3 Cl pz 63 2.282353 3 Cl pz
111 1.911172 5 Cl pz 108 1.892169 5 Cl pz
69 -1.619158 3 Cl pz 114 -1.341333 5 Cl pz
64 1.155696 3 Cl px 61 1.144338 3 Cl px
109 0.955345 5 Cl px 106 0.945850 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569841D+01
MO Center= -3.0D-01, 3.8D-01, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.300509 5 Cl pz 108 2.280219 5 Cl pz
66 -1.916847 3 Cl pz 63 -1.900141 3 Cl pz
114 -1.630523 5 Cl pz 69 1.359519 3 Cl pz
109 1.163837 5 Cl px 106 1.153568 5 Cl px
64 -0.976757 3 Cl px 61 -0.968239 3 Cl px
Vector 129 Occ=0.000000D+00 E= 2.572066D+01
MO Center= 1.1D+00, 3.0D-01, -6.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.256013 3 Cl py 62 -2.237081 3 Cl py
64 2.169021 3 Cl px 61 2.150339 3 Cl px
68 1.607647 3 Cl py 67 -1.536647 3 Cl px
41 1.349478 2 C s 14 -1.155577 1 C s
71 -0.899099 3 Cl py 109 -0.844224 5 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584731D+01
MO Center= -1.1D+00, 4.3D-01, 4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.070729 5 Cl px 106 -2.055351 5 Cl px
14 1.991118 1 C s 41 -1.913082 2 C s
110 -1.857498 5 Cl py 107 -1.843864 5 Cl py
111 1.541561 5 Cl pz 108 1.530156 5 Cl pz
112 1.485266 5 Cl px 113 1.336122 5 Cl py
Vector 131 Occ=0.000000D+00 E= 2.667421D+01
MO Center= 2.6D-01, 3.2D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.790566 3 Cl py 65 1.789027 3 Cl py
107 1.748603 5 Cl py 110 1.747400 5 Cl py
61 1.594427 3 Cl px 64 1.593557 3 Cl px
106 -1.426480 5 Cl px 109 -1.425911 5 Cl px
68 -1.385388 3 Cl py 113 -1.348173 5 Cl py
Vector 132 Occ=0.000000D+00 E= 2.720800D+01
MO Center= -2.7D-01, 3.5D-01, 4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.606851 1 C s 14 -2.604073 1 C s
41 2.339394 2 C s 37 -2.145114 2 C s
107 2.138945 5 Cl py 110 2.127293 5 Cl py
105 -1.891395 5 Cl s 106 -1.719691 5 Cl px
109 -1.710269 5 Cl px 113 -1.718449 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148674D+02
MO Center= 1.1D+00, 2.9D-01, -6.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.790366 3 Cl s 55 -1.439073 3 Cl s
57 -1.359856 3 Cl s 58 0.930568 3 Cl s
101 0.690242 5 Cl s 100 -0.554848 5 Cl s
76 -0.542770 3 Cl s 102 -0.523979 5 Cl s
59 -0.439352 3 Cl s 60 0.389618 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149978D+02
MO Center= -1.2D+00, 4.4D-01, 4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.791573 5 Cl s 100 -1.439333 5 Cl s
102 -1.366153 5 Cl s 103 0.942795 5 Cl s
56 -0.690842 3 Cl s 121 -0.611008 5 Cl s
55 0.554976 3 Cl s 57 0.527072 3 Cl s
104 -0.457997 5 Cl s 105 0.378475 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.992 0.992 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 21
overlap 1.000 1.000 0.994 0.994 0.997 0.994 0.997 0.989 0.995 0.975
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 22 24 23 25 26 27 28 29 30
overlap 0.994 0.999 0.971 0.996 0.996 0.991 0.988 0.991 0.995 0.988
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 39 40
overlap 0.999 0.997 0.982 0.993 0.942 0.971 0.996 0.865 0.863 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.987 0.985 0.986 0.988 0.993 0.997 0.995 0.994 0.993
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.989 0.986 0.995 0.995 0.988 0.997 0.997 0.989 0.997 0.985
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.992 0.932 0.711 0.774 0.993 0.962 0.963 0.961 0.992 0.993
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.948 0.951 0.997 0.999 0.997 0.996 0.997 0.998 0.998 0.896
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.892 0.994 0.990 0.988 0.992 0.999 1.000 0.996 1.000 0.996
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.996 0.999 0.996 0.958 0.959 1.000 0.998 1.000 0.996 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 110 109
overlap 0.999 0.997 0.991 0.994 0.997 0.956 0.957 0.991 0.980 0.980
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.972 0.983 0.986 0.973 0.989 0.994 0.987 0.994 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7595 (Exact = 0.7500)
center of mass
--------------
x = -0.02664374 y = 0.03214061 z = 0.00462221
moments of inertia (a.u.)
------------------
277.024370041802 38.735540431284 310.713647666898
38.735540431284 802.029297588256 12.235929374043
310.713647666898 12.235929374043 762.756777015751
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 -0.089809 0.176252 1.889872 -2.155933
1 0 1 0 -0.135760 1.232361 -0.547812 -0.820309
1 0 0 1 0.085237 -0.411594 -0.798008 1.294839
2 2 0 0 -27.103380 -173.576124 -168.740092 315.212837
2 1 1 0 1.018750 9.933385 6.833698 -15.748333
2 1 0 1 -0.852465 76.688560 75.441266 -152.982290
2 0 2 0 -25.956604 -48.626153 -42.028151 64.697701
2 0 1 1 -1.141584 4.109294 4.096531 -9.347409
2 0 0 2 -27.543610 -53.812793 -52.495591 78.764774
Line search:
step= 1.00 grad=-8.0D-02 hess= 4.0D-02 energy= -996.679198 mode=accept
new step= 1.00 predicted energy= -996.679198
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 C 6.0000 -0.59334443 -0.86678348 0.52887364
2 C 6.0000 0.62528574 -0.96194357 -0.06095023
3 Cl 17.0000 1.55051293 0.25912911 -0.84112738
4 H 1.0000 -0.97126764 -1.79421517 0.96954140
5 Cl 17.0000 -1.57176298 0.46631141 0.65925193
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 171.9655741208
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.1559329399 -0.8203087084 1.2948387981
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 62.4
Time prior to 1st pass: 62.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6791978660 -1.17D+03 3.24D-06 1.27D-08 64.9
3.43D-06 1.26D-08
d= 0,ls=0.0,diis 2 -996.6791978575 8.46D-09 2.04D-06 2.72D-08 67.5
2.08D-06 2.45D-08
Total DFT energy = -996.679197857533
One electron energy = -1714.825846887912
Coulomb energy = 613.301699872920
Exchange-Corr. energy = -67.120624963387
Nuclear repulsion energy = 171.965574120846
Numeric. integr. density = 46.999999695747
Total iterative time = 5.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007366D+02
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653733 3 Cl s 55 0.411800 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007189D+02
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653728 5 Cl s 100 0.411802 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.982026D+00
MO Center= 6.3D-01, -9.6D-01, -6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563103 2 C s 29 0.462569 2 C s
41 0.031879 2 C s 14 -0.031672 1 C s
Vector 4 Occ=1.000000D+00 E=-9.959301D+00
MO Center= -5.9D-01, -8.7D-01, 5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563324 1 C s 2 0.462228 1 C s
Vector 5 Occ=1.000000D+00 E=-9.227908D+00
MO Center= 1.5D+00, 2.6D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610043 3 Cl s 57 0.496309 3 Cl s
56 -0.326386 3 Cl s 55 -0.121771 3 Cl s
59 0.062797 3 Cl s 76 0.045477 3 Cl s
60 -0.030364 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.212752D+00
MO Center= -1.6D+00, 4.6D-01, 6.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609811 5 Cl s 102 0.496269 5 Cl s
101 -0.326361 5 Cl s 100 -0.121757 5 Cl s
104 0.063543 5 Cl s 121 0.045414 5 Cl s
105 -0.030102 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.054795D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.981852 3 Cl py 61 0.530742 3 Cl px
63 -0.520983 3 Cl pz 65 0.264888 3 Cl py
64 0.143192 3 Cl px 66 -0.140556 3 Cl pz
68 0.043577 3 Cl py
Vector 8 Occ=1.000000D+00 E=-7.044724D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.982690 3 Cl px 62 -0.684562 3 Cl py
63 -0.289030 3 Cl pz 64 0.265039 3 Cl px
65 -0.184626 3 Cl py 66 -0.077955 3 Cl pz
67 0.043264 3 Cl px 68 -0.030165 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.043027D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.078354 3 Cl pz 61 0.519966 3 Cl px
62 0.291120 3 Cl py 66 0.290825 3 Cl pz
64 0.140231 3 Cl px 65 0.078513 3 Cl py
69 0.047413 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.039979D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.965043 5 Cl py 106 -0.755750 5 Cl px
110 0.260355 5 Cl py 109 -0.203891 5 Cl px
108 0.119412 5 Cl pz 113 0.043028 5 Cl py
112 -0.033687 5 Cl px 111 0.032216 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.028308D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.073256 5 Cl pz 106 0.533482 5 Cl px
111 0.289454 5 Cl pz 107 0.284981 5 Cl py
109 0.143879 5 Cl px 110 0.076859 5 Cl py
114 0.047372 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.027442D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.813388 5 Cl px 107 0.710334 5 Cl py
108 -0.592924 5 Cl pz 109 0.219367 5 Cl px
110 0.191573 5 Cl py 111 -0.159909 5 Cl pz
112 0.035861 5 Cl px 113 0.031332 5 Cl py
114 -0.026145 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.471678D-01
MO Center= -3.0D-01, -1.0D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.379563 5 Cl s 105 0.343344 5 Cl s
59 0.294717 3 Cl s 60 0.267148 3 Cl s
103 -0.252818 5 Cl s 6 0.237232 1 C s
33 0.198414 2 C s 58 -0.195041 3 Cl s
14 0.144935 1 C s 102 -0.136574 5 Cl s
Vector 14 Occ=1.000000D+00 E=-8.144060D-01
MO Center= 3.6D-01, 6.3D-02, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.460282 3 Cl s 60 0.413770 3 Cl s
104 -0.341734 5 Cl s 105 -0.314964 5 Cl s
58 -0.301965 3 Cl s 103 0.226291 5 Cl s
76 -0.188513 3 Cl s 57 -0.162907 3 Cl s
14 0.136402 1 C s 33 0.134891 2 C s
Vector 15 Occ=1.000000D+00 E=-6.752843D-01
MO Center= -1.2D-01, -5.8D-01, 2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.303241 1 C s 33 0.303271 2 C s
104 -0.284431 5 Cl s 105 -0.283763 5 Cl s
59 -0.235705 3 Cl s 60 -0.234925 3 Cl s
37 0.195262 2 C s 103 0.183540 5 Cl s
10 0.162879 1 C s 58 0.151151 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.215839D-01
MO Center= -5.5D-03, -3.6D-01, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.278572 2 C s 41 -0.255871 2 C s
14 0.247965 1 C s 60 -0.246181 3 Cl s
37 0.243076 2 C s 6 -0.217887 1 C s
105 0.207621 5 Cl s 59 -0.204786 3 Cl s
10 -0.191885 1 C s 104 0.166407 5 Cl s
Vector 17 Occ=1.000000D+00 E=-4.491346D-01
MO Center= -7.1D-01, -4.8D-02, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.272666 5 Cl py 115 -0.231569 5 Cl px
105 0.221796 5 Cl s 8 -0.197586 1 C py
107 -0.179637 5 Cl py 104 0.161721 5 Cl s
106 0.152343 5 Cl px 113 0.131885 5 Cl py
4 -0.129470 1 C py 71 0.125304 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.370308D-01
MO Center= 1.3D-01, -5.5D-01, 8.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.259487 3 Cl py 14 -0.197940 1 C s
34 -0.198822 2 C px 41 0.184892 2 C s
91 -0.178354 4 H s 62 -0.170431 3 Cl py
7 0.142570 1 C px 8 0.132125 1 C py
37 -0.130457 2 C s 115 0.130181 5 Cl px
Vector 19 Occ=1.000000D+00 E=-3.689650D-01
MO Center= -2.8D-03, -2.0D-01, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.259682 3 Cl pz 117 0.255431 5 Cl pz
36 0.166706 2 C pz 9 0.164392 1 C pz
63 -0.159496 3 Cl pz 108 -0.157908 5 Cl pz
75 0.130937 3 Cl pz 115 0.128318 5 Cl px
120 0.128415 5 Cl pz 70 0.127283 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.407917D-01
MO Center= 1.1D+00, -1.6D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.417733 1 C s 70 0.418481 3 Cl px
41 -0.412146 2 C s 61 -0.260194 3 Cl px
73 0.232629 3 Cl px 37 0.218672 2 C s
71 -0.197909 3 Cl py 67 0.194268 3 Cl px
35 -0.159569 2 C py 72 -0.149592 3 Cl pz
Vector 21 Occ=1.000000D+00 E=-3.287991D-01
MO Center= 7.2D-02, 2.1D-01, -9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.353590 3 Cl pz 117 -0.324513 5 Cl pz
63 -0.217949 3 Cl pz 108 0.201057 5 Cl pz
75 0.199416 3 Cl pz 120 -0.182665 5 Cl pz
70 0.170122 3 Cl px 115 -0.164499 5 Cl px
69 0.162547 3 Cl pz 114 -0.149141 5 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.932061D-01
MO Center= -1.4D+00, 2.3D-01, 6.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.414261 2 C s 14 0.379026 1 C s
115 0.343120 5 Cl px 116 0.326654 5 Cl py
117 -0.262055 5 Cl pz 118 0.221364 5 Cl px
106 -0.210112 5 Cl px 119 0.206714 5 Cl py
107 -0.204564 5 Cl py 120 -0.167910 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.429237D-01
MO Center= 8.3D-01, -6.2D-01, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.321787 3 Cl py 37 0.314504 2 C s
35 -0.274270 2 C py 39 -0.227562 2 C py
74 0.228339 3 Cl py 33 0.194543 2 C s
62 -0.194888 3 Cl py 41 0.182606 2 C s
31 -0.177638 2 C py 34 0.167807 2 C px
Vector 24 Occ=1.000000D+00 E=-2.329220D-01
MO Center= -1.6D-02, -3.3D-01, 9.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.265441 5 Cl pz 72 0.245710 3 Cl pz
36 -0.221212 2 C pz 40 -0.189897 2 C pz
120 0.190502 5 Cl pz 9 -0.188669 1 C pz
75 0.177628 3 Cl pz 13 -0.160275 1 C pz
108 -0.159116 5 Cl pz 63 -0.147327 3 Cl pz
Vector 25 Occ=0.000000D+00 E=-6.275812D-02
MO Center= -6.5D-02, -6.7D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.407765 1 C pz 13 0.392034 1 C pz
40 -0.384662 2 C pz 44 -0.374404 2 C pz
36 -0.270984 2 C pz 9 0.269425 1 C pz
15 0.196339 1 C px 11 0.195287 1 C px
38 -0.188137 2 C px 42 -0.182296 2 C px
Vector 26 Occ=0.000000D+00 E=-3.579457D-02
MO Center= 6.8D-01, 1.3D-01, -3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.752239 2 C s 76 -1.915754 3 Cl s
121 -0.868989 5 Cl s 43 0.650214 2 C py
78 0.596038 3 Cl py 37 0.525902 2 C s
77 0.472433 3 Cl px 15 -0.453350 1 C px
79 -0.396731 3 Cl pz 93 0.379392 4 H s
Vector 27 Occ=0.000000D+00 E=-1.119875D-02
MO Center= -9.2D-01, -1.9D+00, 9.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.799241 4 H s 41 -1.392030 2 C s
16 1.326562 1 C py 10 -0.740573 1 C s
17 -0.698524 1 C pz 15 0.676774 1 C px
14 -0.513419 1 C s 92 0.510263 4 H s
43 -0.484140 2 C py 121 -0.287212 5 Cl s
Vector 28 Occ=0.000000D+00 E= 6.138320D-03
MO Center= -8.4D-01, 5.2D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.498474 1 C s 41 -4.955295 2 C s
121 -4.411328 5 Cl s 16 2.297954 1 C py
76 1.476792 3 Cl s 123 1.416284 5 Cl py
43 -1.279330 2 C py 122 -1.140647 5 Cl px
42 1.018234 2 C px 17 -0.621215 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.322691D-02
MO Center= 8.3D-01, 2.1D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.137517 3 Cl s 14 3.094063 1 C s
121 2.663431 5 Cl s 42 2.334508 2 C px
16 -1.954244 1 C py 43 1.604957 2 C py
44 -1.596290 2 C pz 15 1.581530 1 C px
78 1.196499 3 Cl py 93 -1.149818 4 H s
Vector 30 Occ=0.000000D+00 E= 3.409792D-02
MO Center= -4.9D-04, -9.4D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.877516 2 C s 14 -6.530322 1 C s
15 -3.252142 1 C px 42 -2.105289 2 C px
17 1.670504 1 C pz 93 -1.206843 4 H s
43 1.200114 2 C py 76 -1.086844 3 Cl s
44 0.745118 2 C pz 121 -0.663429 5 Cl s
Vector 31 Occ=0.000000D+00 E= 4.669760D-02
MO Center= -8.6D-02, -3.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.417610 3 Cl pz 124 0.403023 5 Cl pz
17 0.392094 1 C pz 120 -0.239983 5 Cl pz
75 -0.234665 3 Cl pz 77 0.221402 3 Cl px
44 0.210599 2 C pz 122 0.209052 5 Cl px
15 0.189520 1 C px 13 -0.143083 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.097572D-02
MO Center= 6.0D-03, 9.4D-02, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.112249 5 Cl s 16 -1.639165 1 C py
41 -1.366062 2 C s 14 -1.200406 1 C s
78 0.965041 3 Cl py 15 0.744577 1 C px
122 0.685719 5 Cl px 77 -0.586882 3 Cl px
42 0.465443 2 C px 124 -0.456955 5 Cl pz
Vector 33 Occ=0.000000D+00 E= 7.786930D-02
MO Center= 5.2D-02, 6.7D-02, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.915172 1 C s 41 -3.438968 2 C s
121 -1.765021 5 Cl s 93 -1.296174 4 H s
42 0.877779 2 C px 77 -0.840564 3 Cl px
92 -0.752689 4 H s 79 0.594876 3 Cl pz
73 0.553413 3 Cl px 122 0.465868 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.808911D-02
MO Center= 3.5D-01, -1.6D-02, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.943235 3 Cl pz 17 -0.666840 1 C pz
124 -0.608042 5 Cl pz 77 0.556040 3 Cl px
14 -0.476463 1 C s 44 0.474546 2 C pz
122 -0.358345 5 Cl px 15 -0.352735 1 C px
75 -0.353468 3 Cl pz 78 0.282364 3 Cl py
Vector 35 Occ=0.000000D+00 E= 8.735759D-02
MO Center= -3.1D-01, -6.9D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.575512 2 C s 14 -9.070738 1 C s
76 -5.426844 3 Cl s 43 4.114663 2 C py
16 -2.071477 1 C py 93 1.756262 4 H s
121 1.743518 5 Cl s 10 1.158665 1 C s
123 -1.084501 5 Cl py 78 1.025524 3 Cl py
Vector 36 Occ=0.000000D+00 E= 8.810634D-02
MO Center= -3.3D-01, -3.8D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.439724 2 C s 124 1.294516 5 Cl pz
14 -1.200846 1 C s 44 -1.062305 2 C pz
76 -0.897294 3 Cl s 79 0.844377 3 Cl pz
17 -0.771918 1 C pz 122 0.713018 5 Cl px
77 0.651075 3 Cl px 16 -0.537186 1 C py
Vector 37 Occ=0.000000D+00 E= 9.988554D-02
MO Center= 7.0D-03, -6.6D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.152759 1 C s 41 -6.227739 2 C s
121 -3.864625 5 Cl s 16 3.509743 1 C py
15 3.210353 1 C px 93 2.591947 4 H s
17 -2.525204 1 C pz 122 -1.650497 5 Cl px
43 -1.267744 2 C py 77 1.147267 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.090747D-01
MO Center= -6.3D-02, 4.4D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.650829 1 C s 41 -5.461166 2 C s
15 2.860773 1 C px 42 2.771284 2 C px
121 1.884003 5 Cl s 123 -1.746553 5 Cl py
78 1.718933 3 Cl py 77 -1.280949 3 Cl px
44 -1.273542 2 C pz 17 -1.248297 1 C pz
Vector 39 Occ=0.000000D+00 E= 1.127509D-01
MO Center= -4.3D-01, -1.7D+00, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -7.784462 2 C s 16 7.373900 1 C py
121 -6.688362 5 Cl s 14 5.610079 1 C s
93 5.342622 4 H s 43 -4.340761 2 C py
76 2.415739 3 Cl s 17 -1.792281 1 C pz
42 1.141033 2 C px 10 0.825396 1 C s
Vector 40 Occ=0.000000D+00 E= 1.310352D-01
MO Center= 4.2D-02, -6.4D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.515421 1 C pz 44 -3.518657 2 C pz
15 1.764211 1 C px 42 -1.690677 2 C px
124 -1.673231 5 Cl pz 79 1.630957 3 Cl pz
43 -0.892440 2 C py 16 0.865959 1 C py
122 -0.836531 5 Cl px 77 0.804121 3 Cl px
Vector 41 Occ=0.000000D+00 E= 1.371277D-01
MO Center= -6.0D-01, -1.0D+00, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.311678 2 C s 15 -6.200154 1 C px
93 -6.160318 4 H s 17 3.361990 1 C pz
42 -2.940048 2 C px 14 -2.450655 1 C s
121 -2.220512 5 Cl s 44 1.941271 2 C pz
76 1.793314 3 Cl s 43 -1.767128 2 C py
Vector 42 Occ=0.000000D+00 E= 1.551992D-01
MO Center= 7.6D-02, -3.7D-01, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.966073 1 C s 76 -13.101978 3 Cl s
42 6.926700 2 C px 121 -5.551159 5 Cl s
43 5.219897 2 C py 44 -4.791146 2 C pz
78 3.052544 3 Cl py 16 -2.692526 1 C py
41 2.624986 2 C s 93 -2.481309 4 H s
Vector 43 Occ=0.000000D+00 E= 1.617984D-01
MO Center= 1.5D-01, -1.3D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -59.189079 2 C s 14 58.656553 1 C s
15 15.801011 1 C px 42 15.547375 2 C px
44 -7.726957 2 C pz 17 -7.635928 1 C pz
122 -1.505867 5 Cl px 77 -1.399664 3 Cl px
16 -1.282052 1 C py 93 0.919086 4 H s
Vector 44 Occ=0.000000D+00 E= 2.119294D-01
MO Center= -8.5D-01, -1.1D+00, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 23.363351 5 Cl s 41 -19.256361 2 C s
16 -16.920993 1 C py 14 11.937834 1 C s
15 11.533149 1 C px 42 9.437372 2 C px
76 -7.846866 3 Cl s 43 7.740343 2 C py
44 -6.834490 2 C pz 93 -4.680671 4 H s
Vector 45 Occ=0.000000D+00 E= 2.178578D-01
MO Center= 2.6D-01, -6.3D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -27.509160 2 C s 14 27.117644 1 C s
76 23.710959 3 Cl s 121 -20.042706 5 Cl s
43 -10.937555 2 C py 16 8.914617 1 C py
44 4.392488 2 C pz 78 -4.269357 3 Cl py
123 4.076288 5 Cl py 77 -3.939225 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.569306D-01
MO Center= 1.7D-01, -4.4D-01, 3.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.055404 1 C s 41 -33.898862 2 C s
15 9.992427 1 C px 42 9.506173 2 C px
17 -5.778468 1 C pz 44 -4.432951 2 C pz
10 -4.394709 1 C s 37 3.854941 2 C s
121 -3.083690 5 Cl s 93 2.733241 4 H s
Vector 47 Occ=0.000000D+00 E= 3.301482D-01
MO Center= 1.4D-02, -1.4D-02, -2.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.826068 2 C s 14 0.753754 1 C s
87 -0.329729 3 Cl d 0 121 -0.290540 5 Cl s
76 0.281033 3 Cl s 133 0.270388 5 Cl d 1
88 -0.262611 3 Cl d 1 132 0.241327 5 Cl d 0
51 -0.211270 2 C d -1 134 -0.208296 5 Cl d 2
Vector 48 Occ=0.000000D+00 E= 3.353354D-01
MO Center= -1.9D-02, -9.7D-02, 3.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.914426 1 C s 16 -5.119408 1 C py
76 -3.423632 3 Cl s 42 3.348290 2 C px
93 -3.346973 4 H s 92 -2.763416 4 H s
43 2.632726 2 C py 41 -2.488947 2 C s
44 -2.387055 2 C pz 121 1.986453 5 Cl s
Vector 49 Occ=0.000000D+00 E= 3.547324D-01
MO Center= 3.1D-01, 2.6D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.472337 3 Cl d -1 14 0.458366 1 C s
79 0.448841 3 Cl pz 41 -0.423286 2 C s
75 -0.420575 3 Cl pz 120 -0.376725 5 Cl pz
124 0.369150 5 Cl pz 44 -0.311829 2 C pz
131 -0.308158 5 Cl d -1 132 0.272278 5 Cl d 0
Vector 50 Occ=0.000000D+00 E= 3.566961D-01
MO Center= 1.1D-01, 1.3D-01, -9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.759455 2 C px 14 1.649287 1 C s
16 -1.328432 1 C py 122 1.176112 5 Cl px
93 -1.168406 4 H s 41 -1.127093 2 C s
77 -1.119458 3 Cl px 121 1.114580 5 Cl s
44 -0.994568 2 C pz 73 0.977101 3 Cl px
Vector 51 Occ=0.000000D+00 E= 3.746083D-01
MO Center= 4.1D-01, 3.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.435115 2 C s 14 -3.894707 1 C s
76 -3.835982 3 Cl s 43 1.877145 2 C py
74 1.429501 3 Cl py 92 1.189830 4 H s
93 0.896259 4 H s 119 0.884311 5 Cl py
123 -0.877010 5 Cl py 38 0.784383 2 C px
Vector 52 Occ=0.000000D+00 E= 3.813860D-01
MO Center= -2.4D-01, 1.7D-01, 7.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.124871 1 C s 41 -5.518037 2 C s
121 -4.314114 5 Cl s 76 3.187618 3 Cl s
16 2.172713 1 C py 43 -2.052716 2 C py
37 1.472887 2 C s 11 -1.233158 1 C px
78 -1.133168 3 Cl py 92 -1.014972 4 H s
Vector 53 Occ=0.000000D+00 E= 3.829328D-01
MO Center= -3.0D-02, 2.3D-01, -4.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.479578 5 Cl pz 75 0.457903 3 Cl pz
132 -0.393164 5 Cl d 0 79 -0.379276 3 Cl pz
124 0.357289 5 Cl pz 88 -0.341364 3 Cl d 1
87 -0.303772 3 Cl d 0 133 -0.303408 5 Cl d 1
89 0.255246 3 Cl d 2 73 0.232737 3 Cl px
Vector 54 Occ=0.000000D+00 E= 3.968511D-01
MO Center= -3.6D-01, 3.9D-01, 7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.929817 5 Cl pz 124 -0.918523 5 Cl pz
17 0.779352 1 C pz 44 -0.760957 2 C pz
79 0.740231 3 Cl pz 75 -0.641119 3 Cl pz
118 0.457800 5 Cl px 122 -0.449454 5 Cl px
42 -0.398246 2 C px 131 0.391328 5 Cl d -1
Vector 55 Occ=0.000000D+00 E= 4.084884D-01
MO Center= -3.9D-01, 4.1D-01, 8.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.321043 3 Cl s 14 5.036077 1 C s
121 -4.660558 5 Cl s 41 -4.073798 2 C s
10 3.436309 1 C s 37 -2.673065 2 C s
43 -2.607765 2 C py 119 2.116232 5 Cl py
16 1.987232 1 C py 15 -1.681602 1 C px
Vector 56 Occ=0.000000D+00 E= 4.172343D-01
MO Center= 2.5D-01, 3.0D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.422280 3 Cl pz 120 1.123598 5 Cl pz
79 -0.895566 3 Cl pz 73 0.693273 3 Cl px
72 -0.660236 3 Cl pz 124 -0.647822 5 Cl pz
117 -0.544630 5 Cl pz 118 0.543540 5 Cl px
77 -0.445452 3 Cl px 74 0.358671 3 Cl py
Vector 57 Occ=0.000000D+00 E= 4.218637D-01
MO Center= 5.7D-03, -6.7D-02, 1.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.300466 3 Cl px 14 1.199790 1 C s
118 -1.203088 5 Cl px 76 -1.177804 3 Cl s
15 0.904289 1 C px 37 0.669001 2 C s
120 0.643287 5 Cl pz 75 -0.607660 3 Cl pz
39 0.567177 2 C py 93 0.537149 4 H s
Vector 58 Occ=0.000000D+00 E= 4.485564D-01
MO Center= -5.7D-02, -3.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.169197 2 C s 76 -3.060883 3 Cl s
16 -2.572438 1 C py 93 -2.085365 4 H s
37 1.967390 2 C s 92 -1.576843 4 H s
74 1.533463 3 Cl py 43 1.451497 2 C py
10 1.430169 1 C s 15 -1.386103 1 C px
Vector 59 Occ=0.000000D+00 E= 4.681338D-01
MO Center= -1.9D-01, 1.3D-01, 5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.262239 5 Cl pz 75 -1.047891 3 Cl pz
124 -0.824711 5 Cl pz 118 0.628628 5 Cl px
79 0.620628 3 Cl pz 117 -0.575131 5 Cl pz
73 -0.533011 3 Cl px 72 0.483794 3 Cl pz
122 -0.411762 5 Cl px 119 0.334499 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.765121D-01
MO Center= 2.1D-02, 2.2D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.245209 1 C s 41 -7.223331 2 C s
42 3.232949 2 C px 15 3.062959 1 C px
76 -2.253770 3 Cl s 44 -1.720991 2 C pz
78 1.458736 3 Cl py 121 1.390697 5 Cl s
37 1.353518 2 C s 17 -1.283114 1 C pz
Vector 61 Occ=0.000000D+00 E= 4.960493D-01
MO Center= -2.0D-01, -1.1D+00, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.963341 1 C pz 17 -0.789868 1 C pz
40 0.610979 2 C pz 124 0.580097 5 Cl pz
75 -0.551165 3 Cl pz 9 -0.533661 1 C pz
11 0.501578 1 C px 79 0.475935 3 Cl pz
120 -0.462673 5 Cl pz 15 -0.404815 1 C px
Vector 62 Occ=0.000000D+00 E= 5.090974D-01
MO Center= -2.6D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -10.970318 2 C s 14 10.775885 1 C s
121 10.585257 5 Cl s 16 -8.480119 1 C py
15 5.772450 1 C px 76 -5.734977 3 Cl s
42 5.292569 2 C px 43 4.770144 2 C py
92 -4.665225 4 H s 44 -3.945840 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.299675D-01
MO Center= 2.2D-01, -1.3D+00, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.063005 1 C s 121 -9.461505 5 Cl s
41 -8.969711 2 C s 16 6.689585 1 C py
92 4.405811 4 H s 10 3.081162 1 C s
12 3.043180 1 C py 93 2.953841 4 H s
38 2.879532 2 C px 37 -2.696723 2 C s
Vector 64 Occ=0.000000D+00 E= 5.498116D-01
MO Center= 1.7D-01, -4.9D-01, 4.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 8.039764 5 Cl s 76 -7.667659 3 Cl s
14 -7.008447 1 C s 41 6.840412 2 C s
11 4.510521 1 C px 38 3.643779 2 C px
37 -3.433141 2 C s 10 3.137986 1 C s
16 -3.123955 1 C py 43 2.542623 2 C py
Vector 65 Occ=0.000000D+00 E= 5.758036D-01
MO Center= 1.9D-01, -1.1D+00, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.739367 2 C pz 44 -1.681127 2 C pz
17 1.456659 1 C pz 13 -1.141567 1 C pz
38 0.921275 2 C px 42 -0.878250 2 C px
79 0.864080 3 Cl pz 75 -0.841668 3 Cl pz
15 0.684643 1 C px 124 -0.585901 5 Cl pz
Vector 66 Occ=0.000000D+00 E= 5.887317D-01
MO Center= -4.7D-01, -1.2D+00, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.583131 1 C s 41 -3.395341 2 C s
93 2.640712 4 H s 92 -2.011334 4 H s
91 -1.689371 4 H s 12 -1.585740 1 C py
37 1.430112 2 C s 42 1.303059 2 C px
121 -1.123577 5 Cl s 14 1.076859 1 C s
Vector 67 Occ=0.000000D+00 E= 6.241821D-01
MO Center= -7.5D-02, -3.9D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.497489 2 C s 14 5.041540 1 C s
76 2.978245 3 Cl s 121 -2.619812 5 Cl s
11 -1.763597 1 C px 43 -1.341976 2 C py
16 1.315865 1 C py 10 -1.247946 1 C s
37 1.251573 2 C s 38 -1.171292 2 C px
Vector 68 Occ=0.000000D+00 E= 6.255357D-01
MO Center= 1.5D-02, -2.6D-01, 8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.515679 2 C s 14 -5.872574 1 C s
76 -3.677319 3 Cl s 121 3.057687 5 Cl s
38 1.758170 2 C px 10 1.533925 1 C s
37 -1.486617 2 C s 43 1.401234 2 C py
13 -1.314397 1 C pz 12 -1.193219 1 C py
Vector 69 Occ=0.000000D+00 E= 6.931243D-01
MO Center= 3.2D-01, -3.7D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.023401 1 C s 121 -5.164920 5 Cl s
10 -4.724348 1 C s 76 -3.473614 3 Cl s
38 -2.205243 2 C px 37 2.117670 2 C s
42 2.095037 2 C px 16 1.787623 1 C py
12 1.739044 1 C py 92 1.653665 4 H s
Vector 70 Occ=0.000000D+00 E= 7.249344D-01
MO Center= -4.6D-01, -3.8D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.046079 1 C s 41 -8.356528 2 C s
76 7.359786 3 Cl s 121 -7.111444 5 Cl s
43 -3.325802 2 C py 12 2.713117 1 C py
16 2.328105 1 C py 91 2.070903 4 H s
15 -2.025989 1 C px 123 1.700497 5 Cl py
Vector 71 Occ=0.000000D+00 E= 7.568053D-01
MO Center= -2.0D-01, -8.5D-01, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.034369 2 C s 14 22.161116 1 C s
10 -10.422566 1 C s 37 10.325599 2 C s
15 8.669721 1 C px 42 8.093809 2 C px
121 5.823880 5 Cl s 44 -4.580484 2 C pz
11 -4.499051 1 C px 38 -4.488486 2 C px
Vector 72 Occ=0.000000D+00 E= 7.853022D-01
MO Center= -2.2D-02, -3.9D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.158933 2 C s 14 -10.560355 1 C s
76 -4.548287 3 Cl s 10 3.994855 1 C s
15 -2.145296 1 C px 43 1.913814 2 C py
37 -1.665928 2 C s 121 1.443142 5 Cl s
17 1.402541 1 C pz 16 -1.245846 1 C py
Vector 73 Occ=0.000000D+00 E= 8.417842D-01
MO Center= -2.6D-01, -6.7D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.489762 1 C s 41 -10.385785 2 C s
37 7.278370 2 C s 10 -5.128733 1 C s
121 -4.863421 5 Cl s 16 3.180500 1 C py
11 -2.803940 1 C px 42 2.625214 2 C px
15 2.242211 1 C px 17 -2.011032 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.519758D-01
MO Center= 2.5D-01, -6.6D-01, 7.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.314351 1 C s 41 -1.117967 2 C s
37 0.801256 2 C s 40 0.798114 2 C pz
75 -0.666151 3 Cl pz 10 -0.598707 1 C s
52 -0.490482 2 C d 0 44 -0.436943 2 C pz
87 -0.430609 3 Cl d 0 51 0.407349 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.842089D-01
MO Center= -5.5D-01, -9.8D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.604519 1 C pz 40 -1.017482 2 C pz
99 -0.933996 4 H pz 11 0.823873 1 C px
120 -0.667928 5 Cl pz 17 -0.524535 1 C pz
38 -0.484584 2 C px 97 -0.469201 4 H px
44 0.434715 2 C pz 53 -0.427833 2 C d 1
Vector 76 Occ=0.000000D+00 E= 9.757948D-01
MO Center= -6.4D-01, -6.6D-01, 5.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 6.236141 5 Cl s 14 -5.268302 1 C s
37 -2.802822 2 C s 76 -2.596774 3 Cl s
11 2.519560 1 C px 41 2.019370 2 C s
16 -2.007418 1 C py 12 -1.911458 1 C py
10 1.842231 1 C s 123 -1.461967 5 Cl py
Vector 77 Occ=0.000000D+00 E= 1.075669D+00
MO Center= 1.1D+00, -1.2D-02, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.570898 3 Cl s 60 -4.609999 3 Cl s
37 3.196716 2 C s 14 -3.099296 1 C s
59 2.570191 3 Cl s 43 -2.427450 2 C py
42 -2.384122 2 C px 16 2.201884 1 C py
121 -2.026688 5 Cl s 44 1.832107 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.111441D+00
MO Center= -3.5D-01, -9.3D-01, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.276873 1 C d 0 40 1.002558 2 C pz
99 -0.911345 4 H pz 13 -0.762702 1 C pz
24 -0.694494 1 C d -1 23 -0.676154 1 C d -2
53 0.676104 2 C d 1 26 0.657749 1 C d 1
51 0.605852 2 C d -1 38 0.578910 2 C px
Vector 79 Occ=0.000000D+00 E= 1.125632D+00
MO Center= -1.1D+00, -1.7D-01, 5.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.683593 2 C s 41 -5.604950 2 C s
11 -5.291426 1 C px 105 -5.235487 5 Cl s
121 4.492850 5 Cl s 10 -3.690626 1 C s
15 3.040513 1 C px 12 2.296372 1 C py
38 -2.159230 2 C px 104 2.052759 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.193880D+00
MO Center= 3.7D-02, -8.1D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.894245 1 C s 14 -4.602894 1 C s
37 -3.814212 2 C s 38 3.215422 2 C px
41 2.995162 2 C s 13 -1.909319 1 C pz
11 1.898851 1 C px 60 -1.700773 3 Cl s
42 -1.681837 2 C px 105 -1.301154 5 Cl s
Vector 81 Occ=0.000000D+00 E= 1.196265D+00
MO Center= 1.4D-01, -8.0D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.964092 1 C s 14 -6.976200 1 C s
37 -5.766852 2 C s 41 4.589101 2 C s
38 4.303219 2 C px 11 3.437749 1 C px
40 -2.592832 2 C pz 60 -2.484154 3 Cl s
42 -2.334785 2 C px 105 -2.099868 5 Cl s
Vector 82 Occ=0.000000D+00 E= 1.251721D+00
MO Center= -3.4D-01, -7.6D-01, 3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.818848 2 C s 10 -5.935755 1 C s
14 5.509416 1 C s 41 -5.235269 2 C s
60 -3.298577 3 Cl s 105 3.123294 5 Cl s
39 2.758142 2 C py 12 -2.674441 1 C py
92 -2.410886 4 H s 16 -1.719638 1 C py
Vector 83 Occ=0.000000D+00 E= 1.289775D+00
MO Center= 1.8D-01, -8.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.577856 2 C s 41 -4.780338 2 C s
14 4.411315 1 C s 38 -3.247167 2 C px
105 -2.925370 5 Cl s 11 -2.643595 1 C px
42 1.750795 2 C px 16 -1.724230 1 C py
40 1.658877 2 C pz 6 -1.581527 1 C s
Vector 84 Occ=0.000000D+00 E= 1.388185D+00
MO Center= -5.3D-01, -1.3D+00, 6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.761409 1 C s 14 -5.023183 1 C s
37 -4.775986 2 C s 41 4.680297 2 C s
121 3.657486 5 Cl s 92 -3.182543 4 H s
16 -2.871777 1 C py 38 2.147490 2 C px
12 -1.896849 1 C py 98 -1.782589 4 H py
Vector 85 Occ=0.000000D+00 E= 1.426399D+00
MO Center= -6.8D-01, -9.0D-01, 5.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.260291 1 C s 91 -4.761720 4 H s
14 -2.108920 1 C s 27 -2.080836 1 C d 2
92 -2.063545 4 H s 98 -1.953424 4 H py
121 1.677979 5 Cl s 37 -1.562981 2 C s
60 1.529532 3 Cl s 39 -1.415754 2 C py
Vector 86 Occ=0.000000D+00 E= 1.621421D+00
MO Center= 2.0D-01, -9.3D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -7.721928 2 C s 37 7.655224 2 C s
14 7.561008 1 C s 10 -5.951804 1 C s
23 3.351383 1 C d -2 60 -2.893430 3 Cl s
50 2.382954 2 C d -2 42 2.311302 2 C px
105 2.248213 5 Cl s 15 2.142478 1 C px
Vector 87 Occ=0.000000D+00 E= 2.140301D+00
MO Center= 3.2D-01, 3.1D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.421481 3 Cl pz 69 1.319731 3 Cl pz
117 -1.120916 5 Cl pz 114 1.049238 5 Cl pz
75 0.821830 3 Cl pz 70 -0.717345 3 Cl px
67 0.664158 3 Cl px 120 0.631159 5 Cl pz
115 -0.563423 5 Cl px 112 0.525272 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.187868D+00
MO Center= 9.2D-01, 3.5D-01, -5.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.763718 2 C s 14 -2.101095 1 C s
70 1.379878 3 Cl px 37 -1.362683 2 C s
71 -1.367080 3 Cl py 67 -1.271303 3 Cl px
68 1.158852 3 Cl py 10 1.114916 1 C s
15 -0.934770 1 C px 42 -0.886019 2 C px
Vector 89 Occ=0.000000D+00 E= 2.197674D+00
MO Center= -2.7D-01, 4.4D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.457540 5 Cl pz 114 -1.299507 5 Cl pz
72 -1.176852 3 Cl pz 69 1.046828 3 Cl pz
120 -0.874854 5 Cl pz 115 0.725851 5 Cl px
75 0.720173 3 Cl pz 112 -0.647796 5 Cl px
70 -0.584957 3 Cl px 67 0.520966 3 Cl px
Vector 90 Occ=0.000000D+00 E= 2.209063D+00
MO Center= -3.9D-01, 3.7D-01, 9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.213249 5 Cl px 91 1.156431 4 H s
41 1.031076 2 C s 112 -1.030518 5 Cl px
15 -0.937713 1 C px 116 0.932289 5 Cl py
14 -0.881057 1 C s 117 -0.858232 5 Cl pz
76 0.841001 3 Cl s 113 -0.834870 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.242583D+00
MO Center= 8.7D-01, 2.9D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.601671 3 Cl d -1 83 0.525245 3 Cl d 1
84 -0.444593 3 Cl d 2 86 -0.399262 3 Cl d -1
117 -0.353568 5 Cl pz 127 -0.350026 5 Cl d 0
88 -0.342150 3 Cl d 1 114 0.308868 5 Cl pz
89 0.291049 3 Cl d 2 82 0.268752 3 Cl d 0
Vector 92 Occ=0.000000D+00 E= 2.255719D+00
MO Center= -1.5D-01, 3.8D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.023286 2 C s 14 1.011353 1 C s
10 -0.839769 1 C s 116 0.753999 5 Cl py
113 -0.715386 5 Cl py 71 0.588398 3 Cl py
37 0.585070 2 C s 91 0.522664 4 H s
119 -0.512259 5 Cl py 128 -0.457901 5 Cl d 1
Vector 93 Occ=0.000000D+00 E= 2.271019D+00
MO Center= -9.4D-01, 3.6D-01, 3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.718149 5 Cl d 0 132 -0.483939 5 Cl d 0
125 -0.382159 5 Cl d -2 128 0.379278 5 Cl d 1
126 -0.335195 5 Cl d -1 81 0.277051 3 Cl d -1
72 0.273628 3 Cl pz 83 0.259729 3 Cl d 1
130 0.260512 5 Cl d -2 133 -0.249995 5 Cl d 1
Vector 94 Occ=0.000000D+00 E= 2.306996D+00
MO Center= -1.8D-01, 2.5D-01, 2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.189401 2 C s 14 5.813381 1 C s
15 1.497920 1 C px 42 1.334521 2 C px
71 1.031345 3 Cl py 116 -0.893346 5 Cl py
17 -0.871341 1 C pz 37 0.868013 2 C s
68 -0.756523 3 Cl py 10 -0.706923 1 C s
Vector 95 Occ=0.000000D+00 E= 2.315729D+00
MO Center= -3.3D-01, 4.7D-01, 4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.233864 5 Cl s 16 -1.486294 1 C py
41 -1.392244 2 C s 76 0.998036 3 Cl s
115 -0.968531 5 Cl px 112 0.827606 5 Cl px
71 0.823420 3 Cl py 70 0.791622 3 Cl px
37 0.732047 2 C s 93 -0.716473 4 H s
Vector 96 Occ=0.000000D+00 E= 2.368187D+00
MO Center= 4.7D-01, 3.0D-01, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.629286 3 Cl d 0 87 -0.540381 3 Cl d 0
126 -0.459205 5 Cl d -1 81 -0.441573 3 Cl d -1
131 0.384835 5 Cl d -1 80 -0.382165 3 Cl d -2
86 0.383206 3 Cl d -1 85 0.329157 3 Cl d -2
128 -0.312349 5 Cl d 1 129 0.292715 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.391852D+00
MO Center= 7.7D-01, 2.9D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -3.230153 5 Cl s 76 3.165759 3 Cl s
10 -2.726130 1 C s 37 2.440251 2 C s
16 2.026718 1 C py 43 -1.787924 2 C py
15 -1.250416 1 C px 42 -1.230751 2 C px
44 1.089385 2 C pz 38 -0.964588 2 C px
Vector 98 Occ=0.000000D+00 E= 2.417451D+00
MO Center= -5.1D-01, 3.5D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.650757 5 Cl d -1 131 -0.624525 5 Cl d -1
82 0.443728 3 Cl d 0 87 -0.427447 3 Cl d 0
128 0.427863 5 Cl d 1 133 -0.413123 5 Cl d 1
129 -0.396711 5 Cl d 2 13 -0.386695 1 C pz
134 0.382841 5 Cl d 2 81 -0.324631 3 Cl d -1
Vector 99 Occ=0.000000D+00 E= 2.431827D+00
MO Center= 5.8D-01, 2.4D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.415269 1 C s 41 -4.877931 2 C s
121 -4.311081 5 Cl s 76 3.326391 3 Cl s
16 2.148664 1 C py 37 1.864450 2 C s
10 -1.742104 1 C s 43 -1.698371 2 C py
105 1.023273 5 Cl s 115 0.999748 5 Cl px
Vector 100 Occ=0.000000D+00 E= 2.455911D+00
MO Center= -1.1D+00, 2.2D-01, 5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.955829 1 C s 37 -2.803854 2 C s
14 -1.698387 1 C s 11 1.578757 1 C px
16 1.433344 1 C py 76 1.425528 3 Cl s
38 1.321149 2 C px 91 -1.293336 4 H s
121 -1.193940 5 Cl s 42 -0.992389 2 C px
Vector 101 Occ=0.000000D+00 E= 2.572684D+00
MO Center= -8.6D-02, -4.9D-01, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.034238 1 C s 41 -4.693330 2 C s
37 2.826597 2 C s 91 2.269281 4 H s
12 1.757494 1 C py 60 -1.709385 3 Cl s
10 -1.383642 1 C s 105 -1.238777 5 Cl s
121 -1.117665 5 Cl s 71 1.088093 3 Cl py
Vector 102 Occ=0.000000D+00 E= 2.574638D+00
MO Center= -2.8D-03, -7.9D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.038799 1 C s 41 -2.400128 2 C s
37 1.395435 2 C s 91 1.078282 4 H s
36 0.879953 2 C pz 60 -0.828370 3 Cl s
12 0.753358 1 C py 32 -0.756189 2 C pz
9 0.728329 1 C pz 10 -0.678054 1 C s
Vector 103 Occ=0.000000D+00 E= 2.690362D+00
MO Center= 4.9D-01, -7.2D-01, -5.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.458049 1 C s 41 -3.744043 2 C s
60 2.683840 3 Cl s 91 2.618934 4 H s
12 2.216670 1 C py 37 -2.064966 2 C s
39 -2.047549 2 C py 105 -1.834409 5 Cl s
71 -1.309449 3 Cl py 38 -1.141985 2 C px
Vector 104 Occ=0.000000D+00 E= 2.734636D+00
MO Center= -1.1D+00, -5.3D-01, 6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.053042 1 C s 10 -5.999038 1 C s
41 -5.026547 2 C s 105 3.248584 5 Cl s
91 3.104081 4 H s 116 -2.162966 5 Cl py
37 1.654805 2 C s 42 1.646661 2 C px
11 1.493338 1 C px 93 -1.211346 4 H s
Vector 105 Occ=0.000000D+00 E= 2.742689D+00
MO Center= -5.2D-02, -9.2D-01, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.185007 1 C pz 36 -1.125643 2 C pz
5 -0.829135 1 C pz 32 0.784785 2 C pz
7 0.569752 1 C px 34 -0.569404 2 C px
17 0.535907 1 C pz 40 0.504067 2 C pz
13 -0.479134 1 C pz 44 -0.459926 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.932546D+00
MO Center= 1.3D-01, -7.7D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.955733 2 C s 14 -5.855475 1 C s
37 -4.920118 2 C s 10 4.871875 1 C s
15 -2.092871 1 C px 60 1.591247 3 Cl s
42 -1.470725 2 C px 105 -1.462772 5 Cl s
11 1.351261 1 C px 35 -1.225811 2 C py
Vector 107 Occ=0.000000D+00 E= 2.961293D+00
MO Center= -2.8D-02, -9.3D-01, 2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.126041 2 C s 10 -1.705033 1 C s
41 -1.641290 2 C s 91 -1.419426 4 H s
14 1.311147 1 C s 12 -1.084793 1 C py
38 -0.989931 2 C px 33 -0.891378 2 C s
53 0.880225 2 C d 1 11 -0.853087 1 C px
Vector 108 Occ=0.000000D+00 E= 3.005837D+00
MO Center= 2.9D-02, -9.4D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.563643 1 C d 0 48 -0.474657 2 C d 1
46 -0.394125 2 C d -1 49 0.375987 2 C d 2
21 0.367135 1 C d 1 25 -0.341840 1 C d 0
47 -0.339848 2 C d 0 53 0.288258 2 C d 1
52 0.256815 2 C d 0 18 -0.247921 1 C d -2
Vector 109 Occ=0.000000D+00 E= 3.107277D+00
MO Center= -1.1D-01, -8.9D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.337980 2 C s 14 -2.715372 1 C s
37 -2.197307 2 C s 91 -1.736258 4 H s
10 1.645256 1 C s 60 1.099573 3 Cl s
76 -1.021498 3 Cl s 35 -0.852950 2 C py
16 0.743914 1 C py 71 -0.719265 3 Cl py
Vector 110 Occ=0.000000D+00 E= 3.113555D+00
MO Center= -1.7D-02, -9.4D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.584412 1 C d -1 47 -0.516431 2 C d 0
46 0.483312 2 C d -1 22 -0.335024 1 C d 2
45 0.335605 2 C d -2 24 -0.328294 1 C d -1
21 0.322082 1 C d 1 41 -0.300759 2 C s
52 0.286549 2 C d 0 14 0.266644 1 C s
Vector 111 Occ=0.000000D+00 E= 3.246857D+00
MO Center= -1.5D-01, -8.3D-01, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.692647 1 C s 10 -2.396470 1 C s
105 2.265540 5 Cl s 60 1.547023 3 Cl s
91 1.480367 4 H s 7 1.402245 1 C px
37 -1.402173 2 C s 116 -1.404923 5 Cl py
115 1.092753 5 Cl px 41 -1.065575 2 C s
Vector 112 Occ=0.000000D+00 E= 3.276137D+00
MO Center= -1.2D-01, -7.2D-01, 2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.190067 1 C py 10 -2.128135 1 C s
14 1.985711 1 C s 91 1.932908 4 H s
41 -1.839514 2 C s 105 -1.767708 5 Cl s
11 -1.364838 1 C px 60 1.342304 3 Cl s
34 -1.284122 2 C px 12 1.216043 1 C py
Vector 113 Occ=0.000000D+00 E= 3.295004D+00
MO Center= 3.8D-02, -9.5D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.684683 2 C d -1 24 0.614941 1 C d -1
19 -0.584887 1 C d -1 51 -0.583853 2 C d -1
23 0.359831 1 C d -2 13 0.352686 1 C pz
40 -0.344435 2 C pz 45 0.337745 2 C d -2
20 0.322867 1 C d 0 50 -0.322908 2 C d -2
Vector 114 Occ=0.000000D+00 E= 3.313048D+00
MO Center= 3.9D-02, -1.0D+00, 2.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.699915 1 C s 37 -4.562787 2 C s
14 -3.508363 1 C s 41 2.650587 2 C s
105 -1.547814 5 Cl s 11 1.340513 1 C px
38 1.326063 2 C px 92 1.286575 4 H s
16 1.140687 1 C py 39 -1.007655 2 C py
Vector 115 Occ=0.000000D+00 E= 3.373335D+00
MO Center= 1.0D-02, -9.0D-01, 2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.160778 1 C s 37 -4.352128 2 C s
14 -4.278652 1 C s 41 3.988934 2 C s
38 2.069900 2 C px 11 1.496764 1 C px
42 -1.271471 2 C px 91 -1.115730 4 H s
15 -1.048844 1 C px 7 0.984947 1 C px
Vector 116 Occ=0.000000D+00 E= 3.493074D+00
MO Center= 8.8D-03, -9.2D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.718118 1 C pz 52 -0.568763 2 C d 0
26 -0.565656 1 C d 1 47 0.559152 2 C d 0
25 -0.525060 1 C d 0 38 -0.525854 2 C px
21 0.520918 1 C d 1 20 0.508249 1 C d 0
41 -0.490516 2 C s 48 0.473323 2 C d 1
Vector 117 Occ=0.000000D+00 E= 3.494578D+00
MO Center= -1.6D-01, -8.8D-01, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.019028 2 C s 14 -5.408762 1 C s
37 -3.748771 2 C s 10 2.911468 1 C s
11 2.904016 1 C px 38 2.821724 2 C px
7 2.098971 1 C px 91 1.944691 4 H s
27 1.934827 1 C d 2 60 -1.850985 3 Cl s
Vector 118 Occ=0.000000D+00 E= 3.684011D+00
MO Center= -4.8D-02, -9.4D-01, 2.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.520090 1 C s 121 -2.327182 5 Cl s
41 -2.122653 2 C s 23 1.991288 1 C d -2
50 1.316027 2 C d -2 16 1.155346 1 C py
39 -1.131723 2 C py 12 1.106177 1 C py
76 1.092685 3 Cl s 91 -0.784422 4 H s
Vector 119 Occ=0.000000D+00 E= 3.837376D+00
MO Center= -9.2D-01, -1.7D+00, 9.1D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.025176 4 H pz 99 -0.848387 4 H pz
94 0.516147 4 H px 97 -0.427858 4 H px
13 0.388946 1 C pz 19 0.317624 1 C d -1
24 -0.297587 1 C d -1 20 -0.280970 1 C d 0
95 0.276358 4 H py 25 0.264423 1 C d 0
Vector 120 Occ=0.000000D+00 E= 3.950335D+00
MO Center= -9.1D-01, -1.7D+00, 9.2D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.039780 1 C px 37 -1.589809 2 C s
10 1.357154 1 C s 121 1.275853 5 Cl s
38 1.167451 2 C px 12 -1.081755 1 C py
94 1.069766 4 H px 97 -1.017388 4 H px
105 0.996746 5 Cl s 13 -0.735980 1 C pz
Vector 121 Occ=0.000000D+00 E= 4.234085D+00
MO Center= -1.6D-01, -9.8D-01, 3.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.599980 1 C s 7 -1.491917 1 C px
105 -1.271411 5 Cl s 34 -1.251100 2 C px
91 -1.127539 4 H s 121 1.093511 5 Cl s
37 -1.040029 2 C s 60 0.995528 3 Cl s
41 -0.899165 2 C s 92 -0.841422 4 H s
Vector 122 Occ=0.000000D+00 E= 4.764217D+00
MO Center= -6.8D-01, -1.4D+00, 7.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.807278 1 C s 92 -1.431768 4 H s
16 -1.200982 1 C py 121 1.113003 5 Cl s
7 1.048161 1 C px 14 -1.048549 1 C s
95 0.991740 4 H py 41 0.984967 2 C s
34 0.896584 2 C px 8 0.780648 1 C py
Vector 123 Occ=0.000000D+00 E= 9.570143D+00
MO Center= 1.1D+00, 2.9D-01, -6.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.978398 3 Cl s 57 -2.494009 3 Cl s
76 -2.376596 3 Cl s 59 -1.934710 3 Cl s
60 1.718991 3 Cl s 14 1.630221 1 C s
103 1.155168 5 Cl s 102 -0.968166 5 Cl s
42 0.829535 2 C px 41 0.774152 2 C s
Vector 124 Occ=0.000000D+00 E= 9.687037D+00
MO Center= -1.2D+00, 4.3D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.017907 5 Cl s 121 -2.622348 5 Cl s
102 -2.505107 5 Cl s 104 -2.014464 5 Cl s
105 1.616153 5 Cl s 76 1.534924 3 Cl s
58 -1.173711 3 Cl s 15 -1.137586 1 C px
16 1.111118 1 C py 57 0.973591 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.317207D+01
MO Center= 1.4D-01, -9.2D-01, 1.7D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.716583 2 C s 28 1.588679 2 C s
2 -1.350074 1 C s 1 1.250609 1 C s
14 -1.144370 1 C s 41 1.075275 2 C s
37 -0.558105 2 C s 33 0.555215 2 C s
91 -0.519539 4 H s 6 0.392109 1 C s
Vector 126 Occ=0.000000D+00 E= 2.363713D+01
MO Center= -1.3D-01, -9.0D-01, 3.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.752064 1 C s 1 1.594011 1 C s
29 1.385954 2 C s 28 -1.260184 2 C s
6 0.616288 1 C s 41 -0.617372 2 C s
14 0.570734 1 C s 33 -0.486877 2 C s
34 0.353154 2 C px 12 -0.304769 1 C py
Vector 127 Occ=0.000000D+00 E= 2.557820D+01
MO Center= 2.9D-01, 3.5D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.314875 3 Cl pz 63 2.292108 3 Cl pz
111 1.899242 5 Cl pz 108 1.880344 5 Cl pz
69 -1.626104 3 Cl pz 114 -1.332874 5 Cl pz
64 1.161184 3 Cl px 61 1.149768 3 Cl px
109 0.949155 5 Cl px 106 0.939714 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569792D+01
MO Center= -3.1D-01, 3.8D-01, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.309368 5 Cl pz 108 2.288988 5 Cl pz
66 -1.903765 3 Cl pz 63 -1.887171 3 Cl pz
114 -1.636729 5 Cl pz 69 1.350286 3 Cl pz
109 1.170091 5 Cl px 106 1.159759 5 Cl px
64 -0.975161 3 Cl px 61 -0.966655 3 Cl px
Vector 129 Occ=0.000000D+00 E= 2.571659D+01
MO Center= 1.1D+00, 2.9D-01, -6.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.272234 3 Cl py 62 -2.253147 3 Cl py
64 2.174513 3 Cl px 61 2.155728 3 Cl px
68 1.619415 3 Cl py 67 -1.540335 3 Cl px
41 1.375017 2 C s 14 -1.181172 1 C s
71 -0.906592 3 Cl py 109 -0.816891 5 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584614D+01
MO Center= -1.1D+00, 4.3D-01, 4.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.082116 5 Cl px 106 -2.066635 5 Cl px
14 1.977934 1 C s 41 -1.898487 2 C s
110 -1.865797 5 Cl py 107 -1.852077 5 Cl py
111 1.549337 5 Cl pz 108 1.537859 5 Cl pz
112 1.493355 5 Cl px 113 1.341885 5 Cl py
Vector 131 Occ=0.000000D+00 E= 2.667218D+01
MO Center= 2.6D-01, 3.2D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.786708 3 Cl py 65 1.785176 3 Cl py
107 1.748868 5 Cl py 110 1.747686 5 Cl py
61 1.598890 3 Cl px 64 1.598054 3 Cl px
106 -1.424997 5 Cl px 109 -1.424441 5 Cl px
68 -1.382545 3 Cl py 113 -1.348325 5 Cl py
Vector 132 Occ=0.000000D+00 E= 2.720587D+01
MO Center= -2.7D-01, 3.5D-01, 4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.605981 1 C s 14 -2.601308 1 C s
41 2.336359 2 C s 37 -2.143417 2 C s
107 2.139832 5 Cl py 110 2.128202 5 Cl py
105 -1.891421 5 Cl s 106 -1.719554 5 Cl px
113 -1.719078 5 Cl py 109 -1.710149 5 Cl px
Vector 133 Occ=0.000000D+00 E= 2.148662D+02
MO Center= 1.2D+00, 2.9D-01, -6.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.791930 3 Cl s 55 -1.440331 3 Cl s
57 -1.361050 3 Cl s 58 0.931390 3 Cl s
101 0.686168 5 Cl s 100 -0.551575 5 Cl s
76 -0.543578 3 Cl s 102 -0.520873 5 Cl s
59 -0.439741 3 Cl s 60 0.389902 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149973D+02
MO Center= -1.2D+00, 4.4D-01, 4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.793137 5 Cl s 100 -1.440590 5 Cl s
102 -1.367340 5 Cl s 103 0.943606 5 Cl s
56 -0.686770 3 Cl s 121 -0.611274 5 Cl s
55 0.551704 3 Cl s 57 0.523980 3 Cl s
104 -0.458377 5 Cl s 105 0.378794 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007355D+02
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007185D+02
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653728 5 Cl s 100 0.411803 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.968363D+00
MO Center= 6.2D-01, -9.6D-01, -6.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563296 2 C s 29 0.462442 2 C s
41 0.029156 2 C s 14 -0.028970 1 C s
Vector 4 Occ=1.000000D+00 E=-9.959536D+00
MO Center= -5.9D-01, -8.7D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563058 1 C s 2 0.462138 1 C s
Vector 5 Occ=1.000000D+00 E=-9.226802D+00
MO Center= 1.5D+00, 2.6D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610261 3 Cl s 57 0.496201 3 Cl s
56 -0.326373 3 Cl s 55 -0.121767 3 Cl s
59 0.062535 3 Cl s 76 0.045226 3 Cl s
60 -0.030182 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.212410D+00
MO Center= -1.6D+00, 4.6D-01, 6.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609880 5 Cl s 102 0.496237 5 Cl s
101 -0.326358 5 Cl s 100 -0.121756 5 Cl s
104 0.063460 5 Cl s 121 0.045352 5 Cl s
105 -0.030056 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.053270D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.889899 3 Cl py 61 0.647290 3 Cl px
63 -0.553526 3 Cl pz 65 0.240092 3 Cl py
64 0.174634 3 Cl px 66 -0.149338 3 Cl pz
68 0.039437 3 Cl py 67 0.028672 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.042515D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.927894 3 Cl px 62 -0.789433 3 Cl py
64 0.250264 3 Cl px 65 -0.212920 3 Cl py
63 -0.184054 3 Cl pz 66 -0.049642 3 Cl pz
67 0.040768 3 Cl px 68 -0.034716 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.042228D+00
MO Center= 1.6D+00, 2.6D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.085187 3 Cl pz 61 0.487714 3 Cl px
62 0.320248 3 Cl py 66 0.292680 3 Cl pz
64 0.131538 3 Cl px 65 0.086373 3 Cl py
69 0.047687 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.038930D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.979388 5 Cl py 106 -0.739238 5 Cl px
110 0.264226 5 Cl py 109 -0.199438 5 Cl px
108 0.105672 5 Cl pz 113 0.043619 5 Cl py
112 -0.032913 5 Cl px 111 0.028510 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.028272D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.070745 5 Cl pz 106 0.536247 5 Cl px
107 0.289228 5 Cl py 111 0.288782 5 Cl pz
109 0.144627 5 Cl px 110 0.078005 5 Cl py
114 0.047262 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.027150D+00
MO Center= -1.6D+00, 4.7D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.826682 5 Cl px 107 0.688702 5 Cl py
108 -0.600047 5 Cl pz 109 0.222956 5 Cl px
110 0.185741 5 Cl py 111 -0.161832 5 Cl pz
112 0.036440 5 Cl px 113 0.030366 5 Cl py
114 -0.026452 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.421767D-01
MO Center= -5.4D-01, -7.1D-02, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.414611 5 Cl s 105 0.374150 5 Cl s
103 -0.275966 5 Cl s 59 0.250954 3 Cl s
6 0.245393 1 C s 60 0.231987 3 Cl s
33 0.166261 2 C s 58 -0.166726 3 Cl s
102 -0.149385 5 Cl s 121 -0.130517 5 Cl s
Vector 14 Occ=1.000000D+00 E=-8.085431D-01
MO Center= 6.1D-01, 6.0D-02, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.490351 3 Cl s 60 0.445892 3 Cl s
58 -0.322540 3 Cl s 104 -0.297870 5 Cl s
105 -0.273520 5 Cl s 103 0.197103 5 Cl s
76 -0.193181 3 Cl s 57 -0.174859 3 Cl s
14 0.156490 1 C s 33 0.138116 2 C s
Vector 15 Occ=1.000000D+00 E=-6.646183D-01
MO Center= -2.2D-01, -5.9D-01, 2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.321361 1 C s 105 -0.297681 5 Cl s
104 -0.292815 5 Cl s 33 0.274637 2 C s
59 -0.212155 3 Cl s 60 -0.211659 3 Cl s
10 0.191674 1 C s 103 0.188713 5 Cl s
37 0.164748 2 C s 58 0.135980 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.128469D-01
MO Center= -2.0D-02, -3.7D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.269509 2 C s 41 -0.245734 2 C s
60 -0.245834 3 Cl s 14 0.240156 1 C s
37 0.232669 2 C s 59 -0.204249 3 Cl s
6 -0.192819 1 C s 105 0.193189 5 Cl s
10 -0.177038 1 C s 91 -0.162347 4 H s
Vector 17 Occ=1.000000D+00 E=-4.433832D-01
MO Center= -7.5D-01, -3.5D-02, 3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.284061 5 Cl py 115 -0.231817 5 Cl px
105 0.215413 5 Cl s 8 -0.201834 1 C py
107 -0.185525 5 Cl py 104 0.158779 5 Cl s
106 0.151262 5 Cl px 113 0.135923 5 Cl py
7 0.132074 1 C px 4 -0.130429 1 C py
Vector 18 Occ=1.000000D+00 E=-4.249959D-01
MO Center= 1.3D-01, -4.5D-01, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.263039 3 Cl py 14 -0.210640 1 C s
41 0.194157 2 C s 62 -0.174922 3 Cl py
34 -0.171247 2 C px 91 -0.168685 4 H s
115 0.156459 5 Cl px 60 0.143834 3 Cl s
8 0.143071 1 C py 68 0.129453 3 Cl py
Vector 19 Occ=1.000000D+00 E=-3.651949D-01
MO Center= -2.2D-01, -1.6D-01, 1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.285592 5 Cl pz 72 0.237583 3 Cl pz
108 -0.176370 5 Cl pz 9 0.174167 1 C pz
63 -0.145724 3 Cl pz 120 0.144671 5 Cl pz
115 0.143439 5 Cl px 36 0.141354 2 C pz
114 0.128410 5 Cl pz 75 0.121961 3 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.266088D-01
MO Center= 3.2D-01, 2.0D-01, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.371691 3 Cl pz 117 -0.296332 5 Cl pz
63 -0.228869 3 Cl pz 75 0.211281 3 Cl pz
70 0.208036 3 Cl px 108 0.183871 5 Cl pz
69 0.170406 3 Cl pz 120 -0.168002 5 Cl pz
115 -0.146981 5 Cl px 114 -0.136624 5 Cl pz
Vector 21 Occ=1.000000D+00 E=-3.248368D-01
MO Center= 1.3D+00, 1.7D-02, -6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.487514 1 C s 41 -0.473991 2 C s
70 0.426152 3 Cl px 71 -0.271957 3 Cl py
61 -0.262196 3 Cl px 73 0.249113 3 Cl px
37 0.199289 2 C s 67 0.195789 3 Cl px
62 0.170032 3 Cl py 74 -0.167068 3 Cl py
Vector 22 Occ=1.000000D+00 E=-2.911572D-01
MO Center= -1.4D+00, 2.3D-01, 6.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.423408 2 C s 14 0.392090 1 C s
115 0.348817 5 Cl px 116 0.320329 5 Cl py
117 -0.263290 5 Cl pz 118 0.225949 5 Cl px
106 -0.213552 5 Cl px 119 0.204570 5 Cl py
107 -0.200546 5 Cl py 120 -0.169690 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.257616D-01
MO Center= -1.8D-01, -3.5D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.274385 5 Cl pz 72 0.220890 3 Cl pz
9 -0.212864 1 C pz 120 0.202667 5 Cl pz
36 -0.197592 2 C pz 13 -0.190622 1 C pz
40 -0.169786 2 C pz 108 -0.164598 5 Cl pz
75 0.160277 3 Cl pz 115 0.139327 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.700745D-01
MO Center= 7.2D-01, -8.4D-01, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.421544 2 C s 121 0.322250 5 Cl s
71 0.273432 3 Cl py 35 -0.250448 2 C py
76 -0.246600 3 Cl s 39 -0.240391 2 C py
16 -0.231978 1 C py 41 0.230022 2 C s
74 0.222212 3 Cl py 33 0.214769 2 C s
Vector 25 Occ=0.000000D+00 E=-5.027595D-02
MO Center= 6.1D-02, -6.7D-01, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.431123 1 C pz 40 -0.411707 2 C pz
44 -0.410906 2 C pz 13 0.378640 1 C pz
36 -0.279026 2 C pz 9 0.253197 1 C pz
42 -0.203197 2 C px 15 0.201594 1 C px
38 -0.202184 2 C px 11 0.187029 1 C px
Vector 26 Occ=0.000000D+00 E=-2.650673D-02
MO Center= 4.6D-01, 1.6D-01, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.776567 2 C s 76 -1.841687 3 Cl s
121 -1.260588 5 Cl s 93 0.662612 4 H s
16 0.638145 1 C py 78 0.605092 3 Cl py
43 0.563009 2 C py 37 0.524012 2 C s
15 -0.521375 1 C px 77 0.502144 3 Cl px
Vector 27 Occ=0.000000D+00 E=-7.838052D-03
MO Center= -1.1D+00, -1.8D+00, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.783053 4 H s 41 -1.357429 2 C s
16 1.107155 1 C py 14 -0.988502 1 C s
10 -0.708841 1 C s 15 0.696547 1 C px
17 -0.646993 1 C pz 92 0.503228 4 H s
43 -0.312096 2 C py 76 0.277079 3 Cl s
Vector 28 Occ=0.000000D+00 E= 1.020471D-02
MO Center= -6.7D-01, 5.2D-01, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.581795 1 C s 41 -5.257940 2 C s
121 -4.330820 5 Cl s 16 2.281284 1 C py
76 1.606770 3 Cl s 123 1.402539 5 Cl py
43 -1.270933 2 C py 122 -1.136037 5 Cl px
42 1.000226 2 C px 17 -0.650839 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.712865D-02
MO Center= 9.7D-01, 3.2D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.043739 3 Cl s 121 -2.665756 5 Cl s
14 -2.286271 1 C s 42 -2.070408 2 C px
16 1.844863 1 C py 43 -1.655730 2 C py
44 1.478592 2 C pz 15 -1.422290 1 C px
78 -1.142031 3 Cl py 93 0.970637 4 H s
Vector 30 Occ=0.000000D+00 E= 4.104278D-02
MO Center= 1.3D-02, -9.8D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.115829 2 C s 14 -7.872214 1 C s
15 -3.964151 1 C px 42 -2.694680 2 C px
17 1.947175 1 C pz 93 -1.597859 4 H s
44 1.185827 2 C pz 121 -0.958857 5 Cl s
43 0.665757 2 C py 123 0.662354 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.783526D-02
MO Center= -2.2D-01, -2.5D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.469514 1 C pz 79 0.442098 3 Cl pz
124 0.423920 5 Cl pz 120 -0.256041 5 Cl pz
15 0.232766 1 C px 77 0.229520 3 Cl px
75 -0.228262 3 Cl pz 122 0.217634 5 Cl px
13 -0.141602 1 C pz 118 -0.128476 5 Cl px
Vector 32 Occ=0.000000D+00 E= 7.397583D-02
MO Center= -2.1D-01, 1.2D-01, 7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.440704 5 Cl s 16 -1.971652 1 C py
14 -1.250119 1 C s 41 -1.191987 2 C s
78 0.965291 3 Cl py 15 0.846599 1 C px
122 0.808165 5 Cl px 42 0.678190 2 C px
77 -0.537015 3 Cl px 124 -0.517117 5 Cl pz
Vector 33 Occ=0.000000D+00 E= 7.904457D-02
MO Center= 5.6D-01, -3.4D-03, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.091509 3 Cl pz 17 -0.701426 1 C pz
124 -0.540532 5 Cl pz 77 0.532880 3 Cl px
75 -0.410899 3 Cl pz 44 0.340296 2 C pz
15 -0.316859 1 C px 78 0.287256 3 Cl py
122 -0.269828 5 Cl px 120 0.249029 5 Cl pz
Vector 34 Occ=0.000000D+00 E= 8.000768D-02
MO Center= -2.3D-01, 1.2D-01, 8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.639160 1 C s 41 -3.012639 2 C s
121 -1.680920 5 Cl s 76 -0.965975 3 Cl s
93 -0.940324 4 H s 42 0.933857 2 C px
92 -0.794329 4 H s 77 -0.683288 3 Cl px
15 0.564198 1 C px 122 0.552919 5 Cl px
Vector 35 Occ=0.000000D+00 E= 9.072458D-02
MO Center= -5.7D-01, -3.3D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.458090 5 Cl pz 17 -1.153486 1 C pz
41 -0.913817 2 C s 14 0.833847 1 C s
79 0.823304 3 Cl pz 44 -0.724908 2 C pz
122 0.688869 5 Cl px 123 0.426502 5 Cl py
15 -0.396986 1 C px 120 -0.391094 5 Cl pz
Vector 36 Occ=0.000000D+00 E= 9.367757D-02
MO Center= -2.9D-01, -5.2D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.242957 2 C s 14 -11.710617 1 C s
76 -5.199588 3 Cl s 43 3.602683 2 C py
93 2.033086 4 H s 42 -1.390089 2 C px
78 1.352858 3 Cl py 10 1.307893 1 C s
16 -1.297906 1 C py 15 -1.209473 1 C px
Vector 37 Occ=0.000000D+00 E= 1.028909D-01
MO Center= 1.8D-02, -6.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.685213 1 C s 41 -7.991981 2 C s
121 -4.261466 5 Cl s 16 3.955206 1 C py
15 3.532721 1 C px 93 3.018728 4 H s
17 -2.805632 1 C pz 122 -1.662728 5 Cl px
43 -1.547258 2 C py 77 1.129739 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.128302D-01
MO Center= -6.4D-01, -2.7D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.002367 1 C s 41 -5.581743 2 C s
121 4.797228 5 Cl s 15 3.920972 1 C px
16 -3.863564 1 C py 93 -3.191607 4 H s
42 2.703880 2 C px 44 -1.703865 2 C pz
123 -1.660078 5 Cl py 78 1.371042 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.179647D-01
MO Center= 4.1D-01, -1.3D+00, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.438207 2 C s 14 -11.099763 1 C s
16 -6.046448 1 C py 43 4.582891 2 C py
121 4.295150 5 Cl s 93 -4.143761 4 H s
42 -3.315015 2 C px 17 2.733592 1 C pz
76 -2.706720 3 Cl s 15 -2.241751 1 C px
Vector 40 Occ=0.000000D+00 E= 1.353190D-01
MO Center= 2.5D-01, -7.2D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.582675 2 C pz 17 3.472492 1 C pz
42 -1.754322 2 C px 15 1.679227 1 C px
79 1.675287 3 Cl pz 124 -1.580506 5 Cl pz
43 -0.912284 2 C py 16 0.842279 1 C py
77 0.834532 3 Cl px 122 -0.782166 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.398368D-01
MO Center= -5.5D-01, -1.0D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.250197 4 H s 41 -4.985601 2 C s
15 4.682714 1 C px 14 -3.663642 1 C s
17 -2.691741 1 C pz 121 2.205978 5 Cl s
43 1.563368 2 C py 92 1.344386 4 H s
16 1.239952 1 C py 76 -1.119156 3 Cl s
Vector 42 Occ=0.000000D+00 E= 1.609599D-01
MO Center= 1.7D-01, -4.1D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.021063 1 C s 76 -12.496713 3 Cl s
42 8.844980 2 C px 121 -6.751678 5 Cl s
41 -5.785382 2 C s 44 -5.601378 2 C pz
43 4.646310 2 C py 78 3.052202 3 Cl py
123 2.401966 5 Cl py 15 2.066712 1 C px
Vector 43 Occ=0.000000D+00 E= 1.707947D-01
MO Center= 2.2D-01, -1.3D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -58.484725 2 C s 14 55.014240 1 C s
15 15.660543 1 C px 42 14.489372 2 C px
17 -7.568465 1 C pz 44 -7.168300 2 C pz
93 1.495057 4 H s 77 -1.463368 3 Cl px
122 -1.295782 5 Cl px 16 -1.221387 1 C py
Vector 44 Occ=0.000000D+00 E= 2.151706D-01
MO Center= -8.5D-01, -1.1D+00, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 25.817039 5 Cl s 16 -18.175411 1 C py
41 -15.507684 2 C s 15 12.268242 1 C px
76 -12.034489 3 Cl s 42 10.326534 2 C px
43 9.584762 2 C py 14 9.284609 1 C s
44 -7.761317 2 C pz 123 -4.787224 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.207029D-01
MO Center= 3.2D-01, -1.2D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -29.408566 2 C s 14 27.819037 1 C s
76 22.308598 3 Cl s 121 -16.299270 5 Cl s
43 -9.684026 2 C py 16 6.331007 1 C py
78 -3.993846 3 Cl py 77 -3.945463 3 Cl px
44 3.436558 2 C pz 123 3.391697 5 Cl py
Vector 46 Occ=0.000000D+00 E= 2.698617D-01
MO Center= -2.8D-02, -4.5D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -33.258873 2 C s 14 32.713693 1 C s
15 9.566535 1 C px 42 8.632448 2 C px
17 -5.862019 1 C pz 10 -4.416334 1 C s
121 -4.107731 5 Cl s 16 3.815827 1 C py
37 3.822253 2 C s 44 -3.832945 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.349083D-01
MO Center= -1.4D-01, 7.2D-03, 7.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.817918 2 C s 14 -0.622154 1 C s
76 -0.335187 3 Cl s 121 0.324807 5 Cl s
87 0.311777 3 Cl d 0 16 -0.299572 1 C py
133 -0.281467 5 Cl d 1 88 0.255833 3 Cl d 1
132 -0.247674 5 Cl d 0 120 -0.238150 5 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.409982D-01
MO Center= 9.0D-02, -1.9D-02, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.389196 1 C s 16 -4.435955 1 C py
41 -4.257522 2 C s 42 3.520522 2 C px
76 -3.064469 3 Cl s 93 -2.963425 4 H s
92 -2.475170 4 H s 44 -2.378700 2 C pz
43 2.275202 2 C py 121 1.360533 5 Cl s
Vector 49 Occ=0.000000D+00 E= 3.589570D-01
MO Center= 5.2D-02, 2.7D-01, -9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.510820 1 C s 41 -0.464165 2 C s
79 0.448119 3 Cl pz 75 -0.439679 3 Cl pz
86 -0.433629 3 Cl d -1 120 -0.375966 5 Cl pz
124 0.376470 5 Cl pz 131 -0.325342 5 Cl d -1
132 0.326315 5 Cl d 0 44 -0.269611 2 C pz
Vector 50 Occ=0.000000D+00 E= 3.631185D-01
MO Center= 5.7D-02, 1.1D-01, -6.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.628698 1 C s 41 -2.770340 2 C s
42 2.231301 2 C px 16 -1.222182 1 C py
44 -1.212268 2 C pz 77 -1.189079 3 Cl px
93 -1.144527 4 H s 122 1.027531 5 Cl px
73 0.972645 3 Cl px 118 -0.948584 5 Cl px
Vector 51 Occ=0.000000D+00 E= 3.798335D-01
MO Center= 2.9D-01, 4.8D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.507628 2 C s 14 -3.732228 1 C s
76 -3.504974 3 Cl s 43 1.623843 2 C py
74 1.486074 3 Cl py 92 1.036311 4 H s
119 1.014995 5 Cl py 123 -0.827440 5 Cl py
93 0.804919 4 H s 38 0.664400 2 C px
Vector 52 Occ=0.000000D+00 E= 3.841816D-01
MO Center= -3.3D-01, 1.5D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.727648 1 C s 41 -7.489743 2 C s
121 -4.609572 5 Cl s 76 4.024496 3 Cl s
43 -2.443652 2 C py 16 2.271826 1 C py
37 1.338344 2 C s 11 -1.234772 1 C px
92 -1.225073 4 H s 78 -1.135971 3 Cl py
Vector 53 Occ=0.000000D+00 E= 3.857646D-01
MO Center= 1.9D-01, 2.2D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.491241 5 Cl pz 75 -0.427903 3 Cl pz
88 0.372698 3 Cl d 1 124 -0.364331 5 Cl pz
132 0.357661 5 Cl d 0 79 0.336718 3 Cl pz
87 0.307577 3 Cl d 0 89 -0.283504 3 Cl d 2
133 0.278985 5 Cl d 1 86 0.245418 3 Cl d -1
Vector 54 Occ=0.000000D+00 E= 4.013999D-01
MO Center= -1.3D-01, 3.8D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.873512 5 Cl pz 124 -0.872838 5 Cl pz
79 0.840168 3 Cl pz 75 -0.790362 3 Cl pz
44 -0.765964 2 C pz 17 0.752469 1 C pz
118 0.431781 5 Cl px 122 -0.426716 5 Cl px
77 0.413983 3 Cl px 42 -0.399125 2 C px
Vector 55 Occ=0.000000D+00 E= 4.146479D-01
MO Center= -3.3D-01, 3.5D-01, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.844131 3 Cl s 121 -4.022607 5 Cl s
10 3.611193 1 C s 14 2.796046 1 C s
37 -2.740242 2 C s 43 -2.280188 2 C py
119 2.090995 5 Cl py 15 -2.063314 1 C px
42 -1.678332 2 C px 92 -1.627753 4 H s
Vector 56 Occ=0.000000D+00 E= 4.183719D-01
MO Center= 8.7D-02, 3.1D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.359462 3 Cl pz 120 1.214320 5 Cl pz
79 -0.831226 3 Cl pz 124 -0.721345 5 Cl pz
73 0.637379 3 Cl px 72 -0.629652 3 Cl pz
117 -0.583236 5 Cl pz 118 0.578751 5 Cl px
77 -0.416255 3 Cl px 119 0.385034 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.245688D-01
MO Center= 2.6D-02, -4.9D-02, 6.5D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.503989 1 C s 118 -1.233290 5 Cl px
73 1.203132 3 Cl px 15 0.932745 1 C px
41 -0.903514 2 C s 76 -0.796972 3 Cl s
120 0.657870 5 Cl pz 93 0.619517 4 H s
105 -0.532374 5 Cl s 121 -0.533887 5 Cl s
Vector 58 Occ=0.000000D+00 E= 4.560380D-01
MO Center= 1.1D-02, -3.2D-01, 8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.075684 2 C s 76 -3.038976 3 Cl s
37 2.389979 2 C s 16 -2.226455 1 C py
93 -1.735418 4 H s 74 1.659593 3 Cl py
43 1.409730 2 C py 11 -1.325578 1 C px
92 -1.281484 4 H s 12 1.235544 1 C py
Vector 59 Occ=0.000000D+00 E= 4.704354D-01
MO Center= -4.4D-02, 1.3D-01, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.173514 5 Cl pz 75 1.122421 3 Cl pz
124 0.759733 5 Cl pz 79 -0.667721 3 Cl pz
118 -0.584096 5 Cl px 73 0.565139 3 Cl px
117 0.536793 5 Cl pz 72 -0.510525 3 Cl pz
122 0.378006 5 Cl px 77 -0.343925 3 Cl px
Vector 60 Occ=0.000000D+00 E= 4.865746D-01
MO Center= 1.1D-01, 2.6D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.285048 1 C s 41 -9.014857 2 C s
42 3.963470 2 C px 15 3.735080 1 C px
76 -3.054876 3 Cl s 44 -2.195031 2 C pz
121 1.810211 5 Cl s 78 1.543139 3 Cl py
16 -1.518210 1 C py 17 -1.491613 1 C pz
Vector 61 Occ=0.000000D+00 E= 5.005171D-01
MO Center= -4.0D-01, -1.1D+00, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.121724 1 C pz 17 -0.967527 1 C pz
124 0.706803 5 Cl pz 120 -0.598177 5 Cl pz
11 0.585326 1 C px 9 -0.575866 1 C pz
15 -0.524792 1 C px 40 0.443571 2 C pz
75 -0.420483 3 Cl pz 122 0.384489 5 Cl px
Vector 62 Occ=0.000000D+00 E= 5.163250D-01
MO Center= -8.2D-01, -1.1D+00, 7.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 13.734458 5 Cl s 16 -10.494222 1 C py
76 -6.714376 3 Cl s 41 -6.167353 2 C s
92 -5.759585 4 H s 14 5.680452 1 C s
43 5.560769 2 C py 15 5.096636 1 C px
42 4.857489 2 C px 44 -3.934812 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.545852D-01
MO Center= 2.9D-01, -9.7D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -5.482685 2 C s 38 5.020937 2 C px
11 4.991398 1 C px 76 -4.375458 3 Cl s
10 4.307718 1 C s 92 3.086304 4 H s
13 -2.746066 1 C pz 40 -2.470837 2 C pz
14 2.211351 1 C s 15 1.248409 1 C px
Vector 64 Occ=0.000000D+00 E= 5.649700D-01
MO Center= 5.2D-01, -8.8D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.705587 1 C s 41 -10.796254 2 C s
121 -8.943648 5 Cl s 76 6.232876 3 Cl s
16 4.147059 1 C py 12 2.665606 1 C py
39 -2.388652 2 C py 43 -2.317618 2 C py
11 -1.800403 1 C px 122 -1.563340 5 Cl px
Vector 65 Occ=0.000000D+00 E= 5.871886D-01
MO Center= 3.1D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.776832 2 C pz 44 -1.655892 2 C pz
17 1.326299 1 C pz 13 -0.950741 1 C pz
38 0.908301 2 C px 42 -0.864834 2 C px
79 0.864053 3 Cl pz 75 -0.846227 3 Cl pz
36 -0.626575 2 C pz 15 0.611583 1 C px
Vector 66 Occ=0.000000D+00 E= 5.967328D-01
MO Center= -3.6D-01, -1.1D+00, 4.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.375732 1 C s 93 2.926082 4 H s
41 -2.199930 2 C s 121 -1.857623 5 Cl s
91 -1.696805 4 H s 16 1.470364 1 C py
38 1.450534 2 C px 92 -1.430504 4 H s
12 -1.367884 1 C py 6 -0.856263 1 C s
Vector 67 Occ=0.000000D+00 E= 6.384087D-01
MO Center= -1.4D-01, -5.5D-01, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.341300 2 C s 14 -3.001157 1 C s
121 1.884136 5 Cl s 76 -1.848492 3 Cl s
11 1.266682 1 C px 16 -1.135841 1 C py
13 1.086982 1 C pz 40 -1.055562 2 C pz
43 0.938465 2 C py 122 0.751965 5 Cl px
Vector 68 Occ=0.000000D+00 E= 6.399296D-01
MO Center= 4.5D-02, -2.5D-01, 6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.709085 2 C s 14 -5.872287 1 C s
76 -3.941452 3 Cl s 121 3.708410 5 Cl s
16 -1.681191 1 C py 38 1.594171 2 C px
43 1.536487 2 C py 39 1.069563 2 C py
77 1.064705 3 Cl px 12 -1.054778 1 C py
Vector 69 Occ=0.000000D+00 E= 7.005112D-01
MO Center= 1.4D-01, -4.0D-01, 3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.814965 1 C s 121 -6.030680 5 Cl s
10 -5.272393 1 C s 37 2.570145 2 C s
38 -2.481954 2 C px 76 -2.449514 3 Cl s
41 -2.201446 2 C s 42 2.132283 2 C px
16 2.065106 1 C py 12 1.986637 1 C py
Vector 70 Occ=0.000000D+00 E= 7.303827D-01
MO Center= -2.6D-01, -3.7D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.854088 1 C s 41 -8.027474 2 C s
76 7.781998 3 Cl s 121 -6.544757 5 Cl s
43 -3.372988 2 C py 12 2.561507 1 C py
16 2.124152 1 C py 15 -2.072708 1 C px
91 1.967977 4 H s 123 1.590095 5 Cl py
Vector 71 Occ=0.000000D+00 E= 7.717063D-01
MO Center= -2.9D-01, -6.4D-01, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -18.897726 2 C s 14 17.635159 1 C s
37 8.705135 2 C s 10 -8.028644 1 C s
15 7.441573 1 C px 42 7.131832 2 C px
121 5.610089 5 Cl s 76 -4.691888 3 Cl s
44 -4.193037 2 C pz 11 -3.970293 1 C px
Vector 72 Occ=0.000000D+00 E= 8.008965D-01
MO Center= 8.9D-02, -6.6D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.911111 2 C s 14 -15.285285 1 C s
10 6.247367 1 C s 15 -4.462953 1 C px
37 -4.095279 2 C s 76 -3.318541 3 Cl s
42 -3.230002 2 C px 17 2.248729 1 C pz
38 1.656844 2 C px 11 1.312821 1 C px
Vector 73 Occ=0.000000D+00 E= 8.468676D-01
MO Center= -2.2D-01, -6.8D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.079329 1 C s 41 -12.354024 2 C s
37 7.750565 2 C s 10 -5.586472 1 C s
121 -4.739130 5 Cl s 16 3.131698 1 C py
42 3.056082 2 C px 11 -3.007286 1 C px
15 2.757435 1 C px 17 -2.254122 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.585238D-01
MO Center= 1.9D-01, -6.5D-01, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.327980 1 C s 41 -1.200540 2 C s
40 0.775784 2 C pz 37 0.761691 2 C s
75 -0.640968 3 Cl pz 10 -0.589259 1 C s
52 -0.463850 2 C d 0 24 0.436686 1 C d -1
44 -0.426375 2 C pz 27 -0.421380 1 C d 2
Vector 75 Occ=0.000000D+00 E= 8.938196D-01
MO Center= -5.2D-01, -1.0D+00, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.528886 1 C pz 40 -0.973938 2 C pz
99 -0.971861 4 H pz 11 0.790125 1 C px
120 -0.618041 5 Cl pz 97 -0.488080 4 H px
17 -0.476996 1 C pz 38 -0.458192 2 C px
51 -0.422076 2 C d -1 12 0.410894 1 C py
Vector 76 Occ=0.000000D+00 E= 9.862758D-01
MO Center= -6.3D-01, -6.6D-01, 4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -6.132033 5 Cl s 14 5.578291 1 C s
37 3.400198 2 C s 76 2.951444 3 Cl s
11 -2.745611 1 C px 41 -2.714553 2 C s
10 -2.554770 1 C s 16 2.030454 1 C py
12 1.741161 1 C py 123 1.420401 5 Cl py
Vector 77 Occ=0.000000D+00 E= 1.085243D+00
MO Center= 1.1D+00, 2.1D-02, -5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.464062 3 Cl s 60 -4.718309 3 Cl s
14 -4.057828 1 C s 59 2.590905 3 Cl s
42 -2.576279 2 C px 37 2.498771 2 C s
43 -2.362916 2 C py 16 2.133178 1 C py
44 1.912244 2 C pz 78 -1.828812 3 Cl py
Vector 78 Occ=0.000000D+00 E= 1.121601D+00
MO Center= -3.0D-01, -9.1D-01, 3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.256832 1 C d 0 40 0.980460 2 C pz
99 -0.877421 4 H pz 13 -0.839425 1 C pz
24 -0.712230 1 C d -1 53 0.688662 2 C d 1
26 0.653912 1 C d 1 23 -0.648817 1 C d -2
51 0.641899 2 C d -1 38 0.633165 2 C px
Vector 79 Occ=0.000000D+00 E= 1.130721D+00
MO Center= -1.1D+00, -9.8D-02, 5.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.445322 2 C s 41 -5.482719 2 C s
105 -5.490100 5 Cl s 11 -5.225529 1 C px
121 4.554063 5 Cl s 10 -3.175348 1 C s
15 3.016182 1 C px 12 2.417826 1 C py
104 2.144490 5 Cl s 38 -2.052258 2 C px
Vector 80 Occ=0.000000D+00 E= 1.204408D+00
MO Center= 9.1D-03, -8.2D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.308085 1 C s 52 1.202149 2 C d 0
13 -1.042226 1 C pz 14 -0.990733 1 C s
26 0.973595 1 C d 1 24 0.961202 1 C d -1
38 0.959245 2 C px 37 -0.871774 2 C s
27 -0.754303 1 C d 2 53 0.697028 2 C d 1
Vector 81 Occ=0.000000D+00 E= 1.213698D+00
MO Center= 1.8D-01, -8.6D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.628330 1 C s 14 -8.020291 1 C s
37 -6.926572 2 C s 41 5.637073 2 C s
38 5.167996 2 C px 11 3.948474 1 C px
42 -2.788427 2 C px 60 -2.794808 3 Cl s
40 -2.719649 2 C pz 105 -2.371774 5 Cl s
Vector 82 Occ=0.000000D+00 E= 1.264050D+00
MO Center= -4.1D-01, -7.7D-01, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.744990 2 C s 10 -6.067082 1 C s
14 5.620805 1 C s 41 -5.496683 2 C s
105 3.181570 5 Cl s 60 -3.119564 3 Cl s
12 -2.774174 1 C py 39 2.688609 2 C py
92 -2.354361 4 H s 16 -1.658530 1 C py
Vector 83 Occ=0.000000D+00 E= 1.312893D+00
MO Center= 1.9D-01, -8.8D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.965388 2 C s 41 -5.233220 2 C s
14 5.005292 1 C s 38 -3.238987 2 C px
11 -2.555446 1 C px 105 -2.362556 5 Cl s
16 -2.047237 1 C py 42 1.917029 2 C px
92 -1.904252 4 H s 10 -1.658802 1 C s
Vector 84 Occ=0.000000D+00 E= 1.395843D+00
MO Center= -4.6D-01, -1.4D+00, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.379119 1 C s 14 -5.562718 1 C s
37 -5.332887 2 C s 41 4.884843 2 C s
121 3.752345 5 Cl s 92 -3.252911 4 H s
16 -2.788228 1 C py 38 2.325289 2 C px
91 -2.260698 4 H s 12 -2.111458 1 C py
Vector 85 Occ=0.000000D+00 E= 1.434026D+00
MO Center= -5.9D-01, -7.8D-01, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.758257 1 C s 91 -4.528992 4 H s
27 -2.141452 1 C d 2 14 -1.994591 1 C s
98 -1.728404 4 H py 60 1.628421 3 Cl s
92 -1.626797 4 H s 39 -1.526146 2 C py
11 -1.398057 1 C px 33 1.386325 2 C s
Vector 86 Occ=0.000000D+00 E= 1.645543D+00
MO Center= 2.4D-01, -9.3D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.233964 2 C s 41 -7.239134 2 C s
14 7.076825 1 C s 10 -5.479953 1 C s
23 3.334083 1 C d -2 60 -2.909372 3 Cl s
50 2.433319 2 C d -2 105 2.198964 5 Cl s
42 2.160164 2 C px 15 2.005366 1 C px
Vector 87 Occ=0.000000D+00 E= 2.142011D+00
MO Center= 2.4D-01, 3.2D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.392761 3 Cl pz 69 1.294580 3 Cl pz
117 -1.158043 5 Cl pz 114 1.082133 5 Cl pz
75 0.804924 3 Cl pz 70 -0.701148 3 Cl px
120 0.653445 5 Cl pz 67 0.649531 3 Cl px
115 -0.582952 5 Cl px 112 0.542415 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.195954D+00
MO Center= 7.5D-01, 3.5D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.313448 2 C s 14 -1.698144 1 C s
70 1.354929 3 Cl px 71 -1.283843 3 Cl py
67 -1.243501 3 Cl px 37 -1.214046 2 C s
68 1.098944 3 Cl py 10 1.010572 1 C s
73 -0.835409 3 Cl px 15 -0.777458 1 C px
Vector 89 Occ=0.000000D+00 E= 2.199111D+00
MO Center= -2.2D-01, 4.4D-01, -5.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.437730 5 Cl pz 114 -1.280454 5 Cl pz
72 -1.214954 3 Cl pz 69 1.081330 3 Cl pz
120 -0.865107 5 Cl pz 75 0.740618 3 Cl pz
115 0.715437 5 Cl px 112 -0.637704 5 Cl px
70 -0.598873 3 Cl px 67 0.533538 3 Cl px
Vector 90 Occ=0.000000D+00 E= 2.212773D+00
MO Center= -3.7D-01, 3.7D-01, 8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.237923 4 H s 115 1.177435 5 Cl px
41 1.090949 2 C s 112 -1.002767 5 Cl px
15 -0.961703 1 C px 116 0.948853 5 Cl py
14 -0.885529 1 C s 76 0.858028 3 Cl s
117 -0.847221 5 Cl pz 113 -0.834315 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.247298D+00
MO Center= 6.8D-01, 3.1D-01, -4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.570044 3 Cl d -1 83 0.508952 3 Cl d 1
84 -0.427753 3 Cl d 2 127 -0.411681 5 Cl d 0
86 -0.373550 3 Cl d -1 88 -0.332724 3 Cl d 1
117 -0.297577 5 Cl pz 89 0.279887 3 Cl d 2
132 0.268414 5 Cl d 0 82 0.266404 3 Cl d 0
Vector 92 Occ=0.000000D+00 E= 2.258817D+00
MO Center= -1.3D-01, 3.8D-01, -3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.180144 2 C s 14 1.154193 1 C s
10 -0.772416 1 C s 116 0.724042 5 Cl py
113 -0.689313 5 Cl py 71 0.609665 3 Cl py
37 0.543118 2 C s 119 -0.494213 5 Cl py
68 -0.469357 3 Cl py 91 0.456992 4 H s
Vector 93 Occ=0.000000D+00 E= 2.272795D+00
MO Center= -7.2D-01, 3.5D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.684900 5 Cl d 0 132 -0.462529 5 Cl d 0
125 -0.365623 5 Cl d -2 128 0.360789 5 Cl d 1
126 -0.324228 5 Cl d -1 81 0.321273 3 Cl d -1
83 0.308120 3 Cl d 1 72 0.276902 3 Cl pz
84 -0.257523 3 Cl d 2 130 0.250883 5 Cl d -2
Vector 94 Occ=0.000000D+00 E= 2.311002D+00
MO Center= -5.2D-01, 2.7D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.608820 1 C s 41 -5.511841 2 C s
15 1.309933 1 C px 42 1.308547 2 C px
116 -1.003973 5 Cl py 121 -0.990488 5 Cl s
17 -0.877072 1 C pz 16 0.795285 1 C py
71 0.775886 3 Cl py 113 0.728819 5 Cl py
Vector 95 Occ=0.000000D+00 E= 2.320125D+00
MO Center= 7.5D-02, 4.4D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.096117 2 C s 121 -2.066767 5 Cl s
14 -1.327533 1 C s 16 1.333851 1 C py
71 -1.105734 3 Cl py 76 -1.080479 3 Cl s
115 1.048073 5 Cl px 15 -0.968630 1 C px
37 -0.959781 2 C s 112 -0.913081 5 Cl px
Vector 96 Occ=0.000000D+00 E= 2.370884D+00
MO Center= 4.3D-01, 3.0D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.617042 3 Cl d 0 87 -0.530906 3 Cl d 0
126 -0.467081 5 Cl d -1 81 -0.449662 3 Cl d -1
131 0.392189 5 Cl d -1 86 0.387277 3 Cl d -1
80 -0.380487 3 Cl d -2 85 0.327291 3 Cl d -2
128 -0.320222 5 Cl d 1 129 0.299661 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.402204D+00
MO Center= 7.3D-01, 3.1D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -3.458529 5 Cl s 76 3.358718 3 Cl s
10 -2.814424 1 C s 37 2.526855 2 C s
16 2.144142 1 C py 43 -1.880526 2 C py
15 -1.218851 1 C px 42 -1.205971 2 C px
44 1.101118 2 C pz 14 0.970801 1 C s
Vector 98 Occ=0.000000D+00 E= 2.420160D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.643437 5 Cl d -1 131 -0.619164 5 Cl d -1
82 0.451031 3 Cl d 0 87 -0.435096 3 Cl d 0
128 0.424271 5 Cl d 1 133 -0.410240 5 Cl d 1
129 -0.392600 5 Cl d 2 13 -0.379592 1 C pz
134 0.379593 5 Cl d 2 81 -0.334969 3 Cl d -1
Vector 99 Occ=0.000000D+00 E= 2.436100D+00
MO Center= 5.8D-01, 2.3D-01, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.500106 1 C s 41 -4.895022 2 C s
121 -4.037950 5 Cl s 76 3.069002 3 Cl s
16 1.942040 1 C py 37 1.935396 2 C s
10 -1.792652 1 C s 43 -1.558611 2 C py
105 1.020527 5 Cl s 115 0.995748 5 Cl px
Vector 100 Occ=0.000000D+00 E= 2.461564D+00
MO Center= -1.1D+00, 2.0D-01, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.060385 1 C s 37 -2.891206 2 C s
14 -1.764645 1 C s 11 1.648707 1 C px
16 1.534050 1 C py 76 1.541201 3 Cl s
91 -1.448573 4 H s 38 1.394710 2 C px
121 -1.356948 5 Cl s 42 -1.049240 2 C px
Vector 101 Occ=0.000000D+00 E= 2.580702D+00
MO Center= -1.0D-01, -4.7D-01, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.817263 1 C s 41 -4.467340 2 C s
37 2.666258 2 C s 91 2.204094 4 H s
12 1.741540 1 C py 60 -1.735586 3 Cl s
10 -1.214183 1 C s 105 -1.208443 5 Cl s
121 -1.151120 5 Cl s 71 1.107196 3 Cl py
Vector 102 Occ=0.000000D+00 E= 2.582606D+00
MO Center= -5.9D-02, -7.9D-01, 2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.839071 1 C s 41 -2.219030 2 C s
37 1.273174 2 C s 91 1.011496 4 H s
9 0.814658 1 C pz 36 0.808784 2 C pz
60 -0.812408 3 Cl s 12 0.706346 1 C py
32 -0.708271 2 C pz 5 -0.702453 1 C pz
Vector 103 Occ=0.000000D+00 E= 2.711624D+00
MO Center= 4.0D-01, -7.8D-01, 5.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.689208 1 C s 41 -3.693310 2 C s
91 2.948713 4 H s 60 2.704009 3 Cl s
37 -2.519285 2 C s 12 2.313064 1 C py
39 -2.110957 2 C py 105 -1.626656 5 Cl s
71 -1.295585 3 Cl py 40 1.045076 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.738511D+00
MO Center= -1.0D+00, -4.3D-01, 6.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -6.668402 1 C s 10 6.115911 1 C s
41 4.764775 2 C s 105 -3.478999 5 Cl s
91 -2.804529 4 H s 116 2.269897 5 Cl py
37 -2.021006 2 C s 42 -1.599069 2 C px
11 -1.478892 1 C px 115 -1.233903 5 Cl px
Vector 105 Occ=0.000000D+00 E= 2.751073D+00
MO Center= 2.4D-02, -9.3D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.195137 2 C pz 9 1.110229 1 C pz
32 0.842893 2 C pz 5 -0.770655 1 C pz
34 -0.602287 2 C px 40 0.543185 2 C pz
7 0.540234 1 C px 17 0.521969 1 C pz
44 -0.482612 2 C pz 13 -0.466148 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.966618D+00
MO Center= 9.8D-02, -8.8D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.249601 2 C s 14 -5.330409 1 C s
10 4.019903 1 C s 37 -3.601434 2 C s
15 -1.845129 1 C px 42 -1.295693 2 C px
60 1.109533 3 Cl s 11 1.091302 1 C px
17 1.071283 1 C pz 35 -1.032712 2 C py
Vector 107 Occ=0.000000D+00 E= 2.983803D+00
MO Center= -3.3D-03, -9.1D-01, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.834784 2 C s 41 -3.245385 2 C s
14 2.707528 1 C s 10 -2.563843 1 C s
91 -1.359555 4 H s 12 -1.177767 1 C py
15 1.094104 1 C px 11 -1.061149 1 C px
60 -1.004600 3 Cl s 38 -0.983024 2 C px
Vector 108 Occ=0.000000D+00 E= 3.030559D+00
MO Center= -4.0D-02, -9.4D-01, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.600603 1 C d 0 48 -0.454912 2 C d 1
21 0.410164 1 C d 1 47 -0.385442 2 C d 0
25 -0.379197 1 C d 0 49 0.342328 2 C d 2
52 0.288458 2 C d 0 46 -0.286844 2 C d -1
53 0.274389 2 C d 1 40 -0.256116 2 C pz
Vector 109 Occ=0.000000D+00 E= 3.126913D+00
MO Center= -1.7D-01, -9.5D-01, 3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.708249 1 C d -1 24 -0.495578 1 C d -1
46 0.435774 2 C d -1 47 -0.403103 2 C d 0
45 0.329511 2 C d -2 22 -0.291438 1 C d 2
13 -0.287312 1 C pz 18 0.274917 1 C d -2
120 0.271790 5 Cl pz 21 0.263960 1 C d 1
Vector 110 Occ=0.000000D+00 E= 3.132842D+00
MO Center= -1.7D-01, -8.6D-01, 3.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.888892 2 C s 14 -3.233422 1 C s
37 -3.208663 2 C s 10 2.445034 1 C s
91 -1.737666 4 H s 60 1.498734 3 Cl s
35 -1.005657 2 C py 76 -1.000487 3 Cl s
71 -0.884338 3 Cl py 16 0.831574 1 C py
Vector 111 Occ=0.000000D+00 E= 3.255655D+00
MO Center= -4.0D-01, -8.4D-01, 4.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.774642 5 Cl s 14 -2.659312 1 C s
10 2.621721 1 C s 116 1.664750 5 Cl py
7 -1.424488 1 C px 115 -1.333731 5 Cl px
91 -1.280847 4 H s 60 -1.059218 3 Cl s
8 1.025438 1 C py 41 0.970241 2 C s
Vector 112 Occ=0.000000D+00 E= 3.283739D+00
MO Center= -1.0D-02, -7.1D-01, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.887322 1 C s 14 -2.604673 1 C s
91 -2.311522 4 H s 41 2.167815 2 C s
8 -2.143339 1 C py 60 -1.435102 3 Cl s
34 1.369754 2 C px 11 1.297612 1 C px
105 1.260534 5 Cl s 37 -1.214833 2 C s
Vector 113 Occ=0.000000D+00 E= 3.330925D+00
MO Center= 2.2D-01, -9.6D-01, 1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.776834 2 C d -1 51 -0.611052 2 C d -1
24 0.573670 1 C d -1 19 -0.511196 1 C d -1
45 0.382710 2 C d -2 50 -0.348302 2 C d -2
52 0.338150 2 C d 0 13 0.300022 1 C pz
47 -0.299017 2 C d 0 23 0.294883 1 C d -2
Vector 114 Occ=0.000000D+00 E= 3.346861D+00
MO Center= 1.5D-01, -1.0D+00, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.591899 2 C s 10 -4.074958 1 C s
14 3.318496 1 C s 41 -2.763064 2 C s
11 -1.627519 1 C px 38 -1.434364 2 C px
92 -1.152618 4 H s 34 -1.013090 2 C px
13 1.007624 1 C pz 16 -1.005913 1 C py
Vector 115 Occ=0.000000D+00 E= 3.402227D+00
MO Center= -2.3D-02, -9.2D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.228089 1 C s 14 -4.559324 1 C s
37 -4.530028 2 C s 41 4.169131 2 C s
38 2.139967 2 C px 11 1.543250 1 C px
42 -1.311636 2 C px 7 1.082889 1 C px
15 -1.044219 1 C px 40 -1.007511 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.509376D+00
MO Center= 5.4D-02, -9.3D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.641420 1 C pz 40 -0.598914 2 C pz
47 0.572189 2 C d 0 52 -0.572134 2 C d 0
48 0.510091 2 C d 1 25 -0.496092 1 C d 0
26 -0.495169 1 C d 1 20 0.492143 1 C d 0
53 -0.493261 2 C d 1 21 0.489326 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.518337D+00
MO Center= -6.5D-02, -9.0D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.851995 2 C s 14 -5.167806 1 C s
37 -3.316989 2 C s 11 2.731559 1 C px
38 2.722143 2 C px 10 2.606710 1 C s
7 2.006887 1 C px 60 -1.945645 3 Cl s
27 1.845262 1 C d 2 91 1.797075 4 H s
Vector 118 Occ=0.000000D+00 E= 3.712007D+00
MO Center= 5.6D-02, -9.5D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.349997 5 Cl s 14 2.328927 1 C s
41 -1.984895 2 C s 23 1.910762 1 C d -2
50 1.345561 2 C d -2 12 1.204072 1 C py
16 1.202115 1 C py 39 -1.197620 2 C py
76 1.135957 3 Cl s 91 -0.837230 4 H s
Vector 119 Occ=0.000000D+00 E= 3.838515D+00
MO Center= -9.2D-01, -1.7D+00, 9.1D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.026091 4 H pz 99 -0.848304 4 H pz
94 0.516714 4 H px 97 -0.427899 4 H px
13 0.387998 1 C pz 19 0.315101 1 C d -1
24 -0.296006 1 C d -1 20 -0.280434 1 C d 0
95 0.276508 4 H py 25 0.264529 1 C d 0
Vector 120 Occ=0.000000D+00 E= 3.953884D+00
MO Center= -9.1D-01, -1.7D+00, 9.2D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.054846 1 C px 37 -1.573773 2 C s
10 1.334635 1 C s 121 1.251684 5 Cl s
38 1.187523 2 C px 12 -1.083622 1 C py
94 1.069327 4 H px 105 1.025271 5 Cl s
97 -1.011660 4 H px 13 -0.743111 1 C pz
Vector 121 Occ=0.000000D+00 E= 4.253169D+00
MO Center= -1.5D-01, -9.9D-01, 3.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.647318 1 C s 7 -1.461675 1 C px
105 -1.247443 5 Cl s 34 -1.234185 2 C px
91 -1.114537 4 H s 121 1.093870 5 Cl s
37 -1.063942 2 C s 60 0.947094 3 Cl s
41 -0.907523 2 C s 92 -0.851883 4 H s
Vector 122 Occ=0.000000D+00 E= 4.769597D+00
MO Center= -6.7D-01, -1.4D+00, 7.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.776137 1 C s 92 -1.419395 4 H s
16 -1.189313 1 C py 121 1.093853 5 Cl s
7 1.063187 1 C px 14 -1.065040 1 C s
41 1.011891 2 C s 95 0.985631 4 H py
34 0.913322 2 C px 8 0.778008 1 C py
Vector 123 Occ=0.000000D+00 E= 9.572427D+00
MO Center= 1.1D+00, 2.9D-01, -6.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.971457 3 Cl s 57 -2.488063 3 Cl s
76 -2.366927 3 Cl s 59 -1.930598 3 Cl s
60 1.716018 3 Cl s 14 1.633063 1 C s
103 1.173274 5 Cl s 102 -0.983193 5 Cl s
42 0.824790 2 C px 41 0.777311 2 C s
Vector 124 Occ=0.000000D+00 E= 9.688128D+00
MO Center= -1.1D+00, 4.3D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.010977 5 Cl s 121 -2.618591 5 Cl s
102 -2.499223 5 Cl s 104 -2.010107 5 Cl s
105 1.611616 5 Cl s 76 1.548689 3 Cl s
58 -1.191669 3 Cl s 15 -1.138616 1 C px
16 1.111215 1 C py 57 0.988529 3 Cl s
Vector 125 Occ=0.000000D+00 E= 2.318239D+01
MO Center= 1.2D-01, -9.2D-01, 1.8D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.691250 2 C s 28 1.565391 2 C s
2 -1.381651 1 C s 1 1.279346 1 C s
14 -1.138872 1 C s 41 1.069483 2 C s
37 -0.561592 2 C s 33 0.546869 2 C s
91 -0.524449 4 H s 6 0.403305 1 C s
Vector 126 Occ=0.000000D+00 E= 2.364385D+01
MO Center= -1.1D-01, -9.0D-01, 2.9D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.727280 1 C s 1 1.571078 1 C s
29 1.416978 2 C s 28 -1.288678 2 C s
41 -0.639982 2 C s 6 0.609180 1 C s
14 0.594318 1 C s 33 -0.497426 2 C s
34 0.354727 2 C px 12 -0.303367 1 C py
Vector 127 Occ=0.000000D+00 E= 2.557891D+01
MO Center= 2.8D-01, 3.5D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.304949 3 Cl pz 63 2.282287 3 Cl pz
111 1.911252 5 Cl pz 108 1.892249 5 Cl pz
69 -1.619111 3 Cl pz 114 -1.341390 5 Cl pz
64 1.155663 3 Cl px 61 1.144304 3 Cl px
109 0.955385 5 Cl px 106 0.945890 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569841D+01
MO Center= -3.0D-01, 3.8D-01, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.300443 5 Cl pz 108 2.280153 5 Cl pz
66 -1.916927 3 Cl pz 63 -1.900221 3 Cl pz
114 -1.630476 5 Cl pz 69 1.359576 3 Cl pz
109 1.163804 5 Cl px 106 1.153535 5 Cl px
64 -0.976796 3 Cl px 61 -0.968277 3 Cl px
Vector 129 Occ=0.000000D+00 E= 2.572066D+01
MO Center= 1.1D+00, 3.0D-01, -6.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.255986 3 Cl py 62 -2.237054 3 Cl py
64 2.169004 3 Cl px 61 2.150322 3 Cl px
68 1.607627 3 Cl py 67 -1.536634 3 Cl px
41 1.349431 2 C s 14 -1.155529 1 C s
71 -0.899087 3 Cl py 109 -0.844274 5 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584731D+01
MO Center= -1.1D+00, 4.3D-01, 4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.070712 5 Cl px 106 -2.055334 5 Cl px
14 1.991141 1 C s 41 -1.913110 2 C s
110 -1.857475 5 Cl py 107 -1.843841 5 Cl py
111 1.541546 5 Cl pz 108 1.530142 5 Cl pz
112 1.485254 5 Cl px 113 1.336105 5 Cl py
Vector 131 Occ=0.000000D+00 E= 2.667421D+01
MO Center= 2.6D-01, 3.2D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.790554 3 Cl py 65 1.789015 3 Cl py
107 1.748627 5 Cl py 110 1.747424 5 Cl py
61 1.594409 3 Cl px 64 1.593539 3 Cl px
106 -1.426495 5 Cl px 109 -1.425927 5 Cl px
68 -1.385378 3 Cl py 113 -1.348193 5 Cl py
Vector 132 Occ=0.000000D+00 E= 2.720801D+01
MO Center= -2.7D-01, 3.5D-01, 4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.606846 1 C s 14 -2.604073 1 C s
41 2.339402 2 C s 37 -2.145124 2 C s
107 2.138928 5 Cl py 110 2.127276 5 Cl py
105 -1.891387 5 Cl s 106 -1.719674 5 Cl px
109 -1.710252 5 Cl px 113 -1.718437 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148674D+02
MO Center= 1.1D+00, 2.9D-01, -6.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.790355 3 Cl s 55 -1.439064 3 Cl s
57 -1.359848 3 Cl s 58 0.930562 3 Cl s
101 0.690270 5 Cl s 100 -0.554871 5 Cl s
76 -0.542765 3 Cl s 102 -0.524001 5 Cl s
59 -0.439349 3 Cl s 60 0.389616 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149978D+02
MO Center= -1.2D+00, 4.4D-01, 4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.791562 5 Cl s 100 -1.439324 5 Cl s
102 -1.366145 5 Cl s 103 0.942789 5 Cl s
56 -0.690871 3 Cl s 121 -0.611006 5 Cl s
55 0.554999 3 Cl s 57 0.527094 3 Cl s
104 -0.457995 5 Cl s 105 0.378473 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.992 0.992 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 21
overlap 1.000 1.000 0.994 0.994 0.997 0.994 0.997 0.989 0.995 0.975
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 22 24 23 25 26 27 28 29 30
overlap 0.994 0.999 0.971 0.996 0.996 0.991 0.988 0.991 0.995 0.988
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 39 40
overlap 0.999 0.997 0.982 0.993 0.942 0.971 0.996 0.865 0.863 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.987 0.985 0.986 0.988 0.993 0.997 0.995 0.994 0.993
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.989 0.986 0.995 0.995 0.988 0.997 0.997 0.989 0.997 0.985
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.992 0.932 0.711 0.774 0.993 0.962 0.963 0.960 0.992 0.993
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.948 0.951 0.997 0.999 0.997 0.996 0.997 0.998 0.998 0.896
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.892 0.994 0.990 0.988 0.992 0.999 1.000 0.996 1.000 0.996
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.996 0.999 0.996 0.958 0.959 1.000 0.998 1.000 0.996 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 110 109
overlap 0.999 0.997 0.991 0.994 0.997 0.956 0.957 0.991 0.980 0.980
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.972 0.983 0.986 0.973 0.989 0.994 0.987 0.994 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7595 (Exact = 0.7500)
center of mass
--------------
x = -0.02664374 y = 0.03214061 z = 0.00462221
moments of inertia (a.u.)
------------------
277.024370041802 38.735540431284 310.713647666898
38.735540431284 802.029297588256 12.235929374043
310.713647666898 12.235929374043 762.756777015751
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 -0.089594 0.176300 1.890039 -2.155933
1 0 1 0 -0.135757 1.232344 -0.547793 -0.820309
1 0 0 1 0.085129 -0.411605 -0.798104 1.294839
2 2 0 0 -27.102306 -173.575693 -168.739450 315.212837
2 1 1 0 1.019319 9.933642 6.834010 -15.748333
2 1 0 1 -0.853218 76.688252 75.440821 -152.982290
2 0 2 0 -25.956755 -48.626303 -42.028154 64.697701
2 0 1 1 -1.141840 4.109170 4.096399 -9.347409
2 0 0 2 -27.543313 -53.812695 -52.495393 78.764774
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.121258 -1.637983 0.999426 -0.049245 0.048367 0.011890
2 C 1.181619 -1.817810 -0.115179 0.021343 -0.027947 -0.003780
3 Cl 2.930045 0.489683 -1.589500 0.005517 0.014509 -0.006360
4 H -1.835430 -3.390575 1.832168 0.002021 -0.002931 -0.000125
5 Cl -2.970201 0.881201 1.245806 0.020365 -0.031999 -0.001625
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.45 |
----------------------------------------
| WALL | 0.01 | 4.46 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -996.67919786 -4.0D-02 0.03786 0.01631 0.19577 0.51571 75.1
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 1.35721 0.02947
2 Stretch 1 4 1.09414 0.00174
3 Stretch 1 5 1.65875 -0.03786
4 Stretch 2 3 1.71923 0.01616
5 Bend 1 2 3 129.09670 -0.00773
6 Bend 2 1 4 115.19742 -0.00385
7 Bend 2 1 5 128.32606 0.00429
8 Bend 4 1 5 116.47630 -0.00045
9 Torsion 3 2 1 4 -179.40399 0.00009
10 Torsion 3 2 1 5 0.77538 0.00008
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=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 75.7
Time prior to 1st pass: 75.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6820700378 -1.17D+03 1.69D-03 3.24D-03 78.2
1.86D-03 2.98D-03
d= 0,ls=0.0,diis 2 -996.6840173094 -1.95D-03 4.21D-04 6.52D-04 80.7
4.03D-04 5.65D-04
d= 0,ls=0.0,diis 3 -996.6834854326 5.32D-04 3.26D-04 1.61D-03 83.3
3.02D-04 1.48D-03
d= 0,ls=0.0,diis 4 -996.6842823997 -7.97D-04 8.03D-05 6.84D-05 85.8
7.42D-05 5.89D-05
d= 0,ls=0.0,diis 5 -996.6843173788 -3.50D-05 3.71D-05 5.91D-06 88.4
3.24D-05 5.75D-06
d= 0,ls=0.0,diis 6 -996.6843203405 -2.96D-06 1.13D-05 8.27D-07 90.9
1.11D-05 7.55D-07
d= 0,ls=0.0,diis 7 -996.6843207572 -4.17D-07 4.92D-06 1.14D-07 93.5
4.57D-06 9.41D-08
Total DFT energy = -996.684320757214
One electron energy = -1714.193606390557
Coulomb energy = 612.996765308672
Exchange-Corr. energy = -67.129188644799
Nuclear repulsion energy = 171.641708969470
Numeric. integr. density = 46.999999202035
Total iterative time = 17.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007404D+02
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653732 3 Cl s 55 0.411800 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007148D+02
MO Center= -1.6D+00, 4.9D-01, 6.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411802 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.977384D+00
MO Center= 6.1D-01, -9.3D-01, -6.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563015 2 C s 29 0.462479 2 C s
14 -0.033283 1 C s 41 0.031466 2 C s
Vector 4 Occ=1.000000D+00 E=-9.957496D+00
MO Center= -5.8D-01, -8.8D-01, 5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563278 1 C s 2 0.462155 1 C s
Vector 5 Occ=1.000000D+00 E=-9.232056D+00
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609957 3 Cl s 57 0.496324 3 Cl s
56 -0.326384 3 Cl s 55 -0.121769 3 Cl s
59 0.062953 3 Cl s 76 0.048364 3 Cl s
14 -0.030676 1 C s 60 -0.030241 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.207830D+00
MO Center= -1.6D+00, 4.8D-01, 6.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609875 5 Cl s 102 0.496287 5 Cl s
101 -0.326370 5 Cl s 100 -0.121761 5 Cl s
104 0.063323 5 Cl s 121 0.043227 5 Cl s
105 -0.030026 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.058854D+00
MO Center= 1.6D+00, 2.4D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.948735 3 Cl py 61 0.574861 3 Cl px
63 -0.535282 3 Cl pz 65 0.255954 3 Cl py
64 0.155095 3 Cl px 66 -0.144414 3 Cl pz
68 0.042117 3 Cl py 67 0.025487 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.048833D+00
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.955286 3 Cl px 62 -0.730232 3 Cl py
63 -0.268328 3 Cl pz 64 0.257648 3 Cl px
65 -0.196944 3 Cl py 66 -0.072371 3 Cl pz
67 0.042078 3 Cl px 68 -0.032188 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.047147D+00
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.076678 3 Cl pz 61 0.524053 3 Cl px
62 0.289933 3 Cl py 66 0.290373 3 Cl pz
64 0.141333 3 Cl px 65 0.078193 3 Cl py
69 0.047361 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.035375D+00
MO Center= -1.6D+00, 4.9D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.966851 5 Cl py 106 -0.753837 5 Cl px
110 0.260846 5 Cl py 109 -0.203377 5 Cl px
108 0.117464 5 Cl pz 113 0.043053 5 Cl py
112 -0.033560 5 Cl px 111 0.031691 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.023329D+00
MO Center= -1.6D+00, 4.9D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.072349 5 Cl pz 106 0.534567 5 Cl px
111 0.289209 5 Cl pz 107 0.286512 5 Cl py
109 0.144171 5 Cl px 110 0.077271 5 Cl py
114 0.047273 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.022619D+00
MO Center= -1.6D+00, 4.9D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.814513 5 Cl px 107 0.707340 5 Cl py
108 -0.595024 5 Cl pz 109 0.219671 5 Cl px
110 0.190766 5 Cl py 111 -0.160475 5 Cl pz
112 0.035872 5 Cl px 113 0.031165 5 Cl py
114 -0.026209 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.464071D-01
MO Center= 4.8D-01, -1.4D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.420755 3 Cl s 60 0.379787 3 Cl s
58 -0.277748 3 Cl s 104 0.248549 5 Cl s
33 0.241851 2 C s 105 0.224220 5 Cl s
14 0.207369 1 C s 6 0.191779 1 C s
76 -0.165476 3 Cl s 103 -0.165892 5 Cl s
Vector 14 Occ=1.000000D+00 E=-8.111158D-01
MO Center= -4.1D-01, 8.7D-02, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.443128 5 Cl s 105 0.408697 5 Cl s
59 -0.345818 3 Cl s 60 -0.307531 3 Cl s
103 -0.293774 5 Cl s 58 0.226184 3 Cl s
6 0.175794 1 C s 102 -0.159222 5 Cl s
76 0.155583 3 Cl s 121 -0.153619 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.813596D-01
MO Center= -1.6D-01, -5.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.301772 1 C s 33 0.300529 2 C s
104 -0.298526 5 Cl s 105 -0.295850 5 Cl s
59 -0.231476 3 Cl s 60 -0.228923 3 Cl s
103 0.193038 5 Cl s 37 0.182167 2 C s
10 0.163968 1 C s 58 0.148295 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.219966D-01
MO Center= 1.5D-01, -3.8D-01, 3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.272875 2 C s 41 -0.264455 2 C s
60 -0.262024 3 Cl s 14 0.243396 1 C s
37 0.235358 2 C s 6 -0.217054 1 C s
59 -0.214436 3 Cl s 10 -0.189421 1 C s
105 0.180910 5 Cl s 71 -0.171113 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.465423D-01
MO Center= -2.9D-01, -1.7D-02, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.271388 5 Cl py 71 0.200946 3 Cl py
105 0.195902 5 Cl s 7 0.180359 1 C px
107 -0.177356 5 Cl py 115 -0.160638 5 Cl px
104 0.146570 5 Cl s 34 -0.145244 2 C px
60 0.133757 3 Cl s 70 0.131126 3 Cl px
Vector 18 Occ=1.000000D+00 E=-4.401048D-01
MO Center= -3.2D-01, -6.1D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.262437 2 C s 14 0.245815 1 C s
8 -0.204573 1 C py 115 -0.200280 5 Cl px
91 0.193353 4 H s 71 -0.188971 3 Cl py
34 0.152969 2 C px 37 0.152648 2 C s
4 -0.142715 1 C py 106 0.131830 5 Cl px
Vector 19 Occ=1.000000D+00 E=-3.701851D-01
MO Center= 3.8D-01, -2.3D-01, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.307108 3 Cl pz 117 0.196436 5 Cl pz
63 -0.189040 3 Cl pz 36 0.181357 2 C pz
75 0.154947 3 Cl pz 9 0.151202 1 C pz
70 0.151256 3 Cl px 69 0.138513 3 Cl pz
108 -0.121082 5 Cl pz 32 0.112542 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.449265D-01
MO Center= 1.1D+00, -1.5D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.419975 1 C s 41 -0.411715 2 C s
70 0.408217 3 Cl px 61 -0.254420 3 Cl px
71 -0.228556 3 Cl py 73 0.224713 3 Cl px
37 0.204258 2 C s 67 0.190185 3 Cl px
35 -0.149338 2 C py 62 0.138841 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.262782D-01
MO Center= -3.0D-01, 2.2D-01, 9.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.358541 5 Cl pz 72 -0.311265 3 Cl pz
108 -0.221743 5 Cl pz 120 0.202572 5 Cl pz
63 0.192123 3 Cl pz 115 0.180850 5 Cl px
75 -0.177689 3 Cl pz 114 0.164112 5 Cl pz
70 -0.151723 3 Cl px 69 -0.143843 3 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.913047D-01
MO Center= -1.4D+00, 2.9D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.451713 2 C s 14 0.414092 1 C s
115 0.351342 5 Cl px 116 0.327635 5 Cl py
117 -0.265883 5 Cl pz 118 0.226752 5 Cl px
106 -0.215513 5 Cl px 119 0.206580 5 Cl py
107 -0.204846 5 Cl py 120 -0.170225 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.367112D-01
MO Center= 6.5D-01, -5.9D-01, -2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.317459 3 Cl py 37 0.289648 2 C s
35 -0.281333 2 C py 39 -0.238600 2 C py
74 0.231273 3 Cl py 62 -0.191616 3 Cl py
115 0.186012 5 Cl px 31 -0.182499 2 C py
33 0.173972 2 C s 41 0.170605 2 C s
Vector 24 Occ=1.000000D+00 E=-2.362496D-01
MO Center= 6.4D-02, -3.3D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.273369 5 Cl pz 72 0.233361 3 Cl pz
36 -0.196861 2 C pz 120 0.192571 5 Cl pz
9 -0.186266 1 C pz 75 0.167859 3 Cl pz
40 -0.166773 2 C pz 70 0.165160 3 Cl px
108 -0.164247 5 Cl pz 34 -0.161267 2 C px
Vector 25 Occ=0.000000D+00 E=-5.778665D-02
MO Center= -3.4D-02, -6.8D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.437763 1 C pz 44 -0.412473 2 C pz
13 0.395249 1 C pz 40 -0.395607 2 C pz
36 -0.271895 2 C pz 9 0.266419 1 C pz
15 0.210381 1 C px 42 -0.198223 2 C px
11 0.195621 1 C px 38 -0.193200 2 C px
Vector 26 Occ=0.000000D+00 E=-3.620548D-02
MO Center= 5.2D-01, 1.8D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.573473 2 C s 76 -1.887758 3 Cl s
121 -1.040582 5 Cl s 78 0.574472 3 Cl py
43 0.555955 2 C py 37 0.540180 2 C s
77 0.471952 3 Cl px 15 -0.449126 1 C px
16 0.412137 1 C py 79 -0.392744 3 Cl pz
Vector 27 Occ=0.000000D+00 E=-1.227044D-02
MO Center= -9.4D-01, -1.9D+00, 9.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.692595 4 H s 14 -1.115859 1 C s
16 1.018508 1 C py 41 -0.861669 2 C s
10 -0.783722 1 C s 15 0.709543 1 C px
17 -0.631786 1 C pz 92 0.542858 4 H s
123 -0.282000 5 Cl py 42 0.266522 2 C px
Vector 28 Occ=0.000000D+00 E= 5.177534D-03
MO Center= -4.6D-01, 3.4D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.477766 1 C s 41 -6.206122 2 C s
121 -3.926371 5 Cl s 16 2.418597 1 C py
76 1.811194 3 Cl s 43 -1.439178 2 C py
123 1.243443 5 Cl py 42 1.168182 2 C px
122 -1.047052 5 Cl px 17 -0.820261 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.192665D-02
MO Center= 9.0D-01, 1.0D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.101834 1 C s 76 -3.746524 3 Cl s
42 2.646120 2 C px 121 2.544713 5 Cl s
16 -2.139701 1 C py 43 1.941218 2 C py
44 -1.841836 2 C pz 15 1.595047 1 C px
93 -1.468408 4 H s 78 1.263565 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.292745D-02
MO Center= -1.0D-01, -8.2D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.006331 2 C s 14 -6.552219 1 C s
15 -3.307322 1 C px 42 -2.193137 2 C px
17 1.650733 1 C pz 93 -1.107951 4 H s
121 -1.051707 5 Cl s 43 0.966678 2 C py
76 -0.892636 3 Cl s 44 0.849128 2 C pz
Vector 31 Occ=0.000000D+00 E= 4.678644D-02
MO Center= 3.3D-02, -3.1D-01, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.451419 3 Cl pz 17 0.375674 1 C pz
124 0.372808 5 Cl pz 75 -0.247904 3 Cl pz
77 0.237227 3 Cl px 120 -0.229769 5 Cl pz
44 0.225701 2 C pz 122 0.192740 5 Cl px
15 0.180781 1 C px 13 -0.149767 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.124346D-02
MO Center= 2.2D-02, 1.1D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.904579 2 C s 121 -1.675897 5 Cl s
16 1.365710 1 C py 78 -0.940299 3 Cl py
15 -0.922324 1 C px 42 -0.761089 2 C px
77 0.737239 3 Cl px 122 -0.654533 5 Cl px
76 -0.542025 3 Cl s 14 -0.509112 1 C s
Vector 33 Occ=0.000000D+00 E= 7.810538D-02
MO Center= 2.2D-01, -5.6D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.505508 1 C s 79 1.078034 3 Cl pz
17 -0.701155 1 C pz 124 -0.663817 5 Cl pz
41 -0.531473 2 C s 42 0.454068 2 C px
75 -0.452032 3 Cl pz 93 -0.371828 4 H s
16 -0.363143 1 C py 76 -0.363501 3 Cl s
Vector 34 Occ=0.000000D+00 E= 7.815394D-02
MO Center= 2.7D-02, 1.3D-01, 8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.397797 1 C s 41 -1.702133 2 C s
76 -1.437396 3 Cl s 93 -1.399861 4 H s
42 0.908691 2 C px 77 -0.816324 3 Cl px
92 -0.800442 4 H s 44 -0.776605 2 C pz
121 -0.742287 5 Cl s 122 0.703393 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.551721D-02
MO Center= -4.8D-01, -5.9D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.474329 2 C s 14 -10.313259 1 C s
76 -5.358838 3 Cl s 43 4.003929 2 C py
16 -2.382979 1 C py 121 2.112237 5 Cl s
93 1.659484 4 H s 10 1.215517 1 C s
123 -1.184690 5 Cl py 78 1.099889 3 Cl py
Vector 36 Occ=0.000000D+00 E= 8.826014D-02
MO Center= -3.9D-01, -3.0D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.337120 5 Cl pz 44 -0.994435 2 C pz
79 0.937718 3 Cl pz 17 -0.828232 1 C pz
122 0.665380 5 Cl px 77 0.499745 3 Cl px
42 -0.423568 2 C px 120 -0.373565 5 Cl pz
15 -0.349032 1 C px 123 0.312236 5 Cl py
Vector 37 Occ=0.000000D+00 E= 9.957891D-02
MO Center= -1.9D-02, -7.7D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.984980 1 C s 41 -7.214457 2 C s
15 3.713726 1 C px 121 -3.646309 5 Cl s
16 3.396123 1 C py 93 3.044055 4 H s
17 -2.751734 1 C pz 122 -1.613210 5 Cl px
77 1.116421 3 Cl px 43 -0.848901 2 C py
Vector 38 Occ=0.000000D+00 E= 1.092139D-01
MO Center= -1.9D-01, 3.7D-01, -5.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.137644 1 C s 41 -5.775163 2 C s
42 2.994688 2 C px 15 2.857506 1 C px
121 2.058040 5 Cl s 123 -1.734645 5 Cl py
78 1.713180 3 Cl py 44 -1.414160 2 C pz
77 -1.272858 3 Cl px 93 -1.247896 4 H s
Vector 39 Occ=0.000000D+00 E= 1.123796D-01
MO Center= -3.1D-01, -1.6D+00, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.607501 2 C s 16 -7.920148 1 C py
121 6.806708 5 Cl s 14 -6.594951 1 C s
43 5.236723 2 C py 93 -5.092473 4 H s
76 -3.731171 3 Cl s 17 1.857508 1 C pz
42 -1.113147 2 C px 44 -0.842088 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.314285D-01
MO Center= 5.7D-02, -6.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.669175 2 C pz 17 3.542041 1 C pz
42 -1.775784 2 C px 15 1.760508 1 C px
79 1.705744 3 Cl pz 124 -1.579319 5 Cl pz
43 -0.940273 2 C py 16 0.883104 1 C py
77 0.845675 3 Cl px 122 -0.787781 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.371556D-01
MO Center= -5.1D-01, -1.1D+00, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.562297 2 C s 93 -6.407871 4 H s
15 -6.074174 1 C px 14 -4.196786 1 C s
17 3.442791 1 C pz 42 -3.320679 2 C px
44 2.122513 2 C pz 76 1.843468 3 Cl s
43 -1.702483 2 C py 16 -1.388927 1 C py
Vector 42 Occ=0.000000D+00 E= 1.548452D-01
MO Center= 1.7D-01, -4.3D-01, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.784305 1 C s 76 -14.273839 3 Cl s
42 9.107212 2 C px 44 -5.953529 2 C pz
121 -5.769139 5 Cl s 43 5.448037 2 C py
78 3.174741 3 Cl py 41 -3.157311 2 C s
16 -2.484079 1 C py 93 -2.315829 4 H s
Vector 43 Occ=0.000000D+00 E= 1.639374D-01
MO Center= 6.5D-02, -1.2D+00, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -65.130571 2 C s 14 63.281532 1 C s
15 16.481644 1 C px 42 16.276595 2 C px
17 -8.173983 1 C pz 44 -8.082204 2 C pz
77 -1.656619 3 Cl px 122 -1.370092 5 Cl px
93 0.952883 4 H s 76 0.934366 3 Cl s
Vector 44 Occ=0.000000D+00 E= 2.151761D-01
MO Center= -8.6D-01, -9.1D-01, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 27.439033 5 Cl s 16 -19.109189 1 C py
76 -18.449606 3 Cl s 15 12.615539 1 C px
43 12.429527 2 C py 42 11.553080 2 C px
41 -9.667135 2 C s 44 -9.117683 2 C pz
14 7.230484 1 C s 123 -5.422422 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.168500D-01
MO Center= 3.4D-01, -2.4D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 32.527187 2 C s 14 -27.662902 1 C s
76 -19.630195 3 Cl s 121 8.818676 5 Cl s
43 7.111723 2 C py 77 3.972341 3 Cl px
93 3.428786 4 H s 78 3.312363 3 Cl py
92 3.114501 4 H s 79 -2.845162 3 Cl pz
Vector 46 Occ=0.000000D+00 E= 2.653334D-01
MO Center= 1.3D-01, -3.8D-01, 4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.033140 1 C s 41 -34.960269 2 C s
15 9.318116 1 C px 42 9.084372 2 C px
17 -5.739513 1 C pz 10 -5.063439 1 C s
37 4.321068 2 C s 121 -4.280361 5 Cl s
44 -4.086632 2 C pz 16 3.868786 1 C py
Vector 47 Occ=0.000000D+00 E= 3.294984D-01
MO Center= 7.6D-02, -1.0D-02, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.774719 2 C s 14 0.711508 1 C s
87 -0.329415 3 Cl d 0 88 -0.279310 3 Cl d 1
133 0.261352 5 Cl d 1 121 -0.248978 5 Cl s
76 0.240330 3 Cl s 51 -0.216784 2 C d -1
132 0.209772 5 Cl d 0 134 -0.205379 5 Cl d 2
Vector 48 Occ=0.000000D+00 E= 3.336040D-01
MO Center= 2.4D-02, -1.7D-01, 3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.290777 1 C s 16 -5.211041 1 C py
76 -4.016996 3 Cl s 42 3.951347 2 C px
93 -3.529705 4 H s 41 -3.144994 2 C s
43 2.909937 2 C py 44 -2.763411 2 C pz
92 -2.688307 4 H s 121 1.996368 5 Cl s
Vector 49 Occ=0.000000D+00 E= 3.549936D-01
MO Center= 5.8D-01, 2.3D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.513917 3 Cl d -1 79 -0.462267 3 Cl pz
75 0.421150 3 Cl pz 14 -0.367215 1 C s
44 0.355783 2 C pz 120 0.344396 5 Cl pz
124 -0.338727 5 Cl pz 41 0.327628 2 C s
131 0.280722 5 Cl d -1 77 -0.258418 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.567684D-01
MO Center= 1.1D-01, 2.0D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.436677 1 C s 41 -2.235684 2 C s
42 1.793551 2 C px 77 -1.167844 3 Cl px
122 1.048808 5 Cl px 118 -1.037884 5 Cl px
73 1.031394 3 Cl px 37 0.894731 2 C s
44 -0.881378 2 C pz 119 0.824696 5 Cl py
Vector 51 Occ=0.000000D+00 E= 3.750132D-01
MO Center= 4.7D-01, 3.4D-01, -3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.459110 2 C s 76 -4.503918 3 Cl s
14 -3.542208 1 C s 43 2.173855 2 C py
74 1.358188 3 Cl py 92 1.250296 4 H s
123 -0.917126 5 Cl py 93 0.895164 4 H s
119 0.837704 5 Cl py 38 0.716100 2 C px
Vector 52 Occ=0.000000D+00 E= 3.836466D-01
MO Center= -1.5D-01, 2.0D-01, 1.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.928996 1 C s 41 -5.837079 2 C s
121 -4.061247 5 Cl s 76 3.382868 3 Cl s
16 2.225171 1 C py 43 -2.109845 2 C py
37 1.637527 2 C s 11 -1.253648 1 C px
78 -1.170665 3 Cl py 119 0.990813 5 Cl py
Vector 53 Occ=0.000000D+00 E= 3.840289D-01
MO Center= -1.5D-01, 2.3D-01, 1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.622021 1 C s 75 -0.603107 3 Cl pz
41 -0.521290 2 C s 79 0.520052 3 Cl pz
120 0.402832 5 Cl pz 132 0.397882 5 Cl d 0
73 -0.369108 3 Cl px 133 0.348226 5 Cl d 1
124 -0.319279 5 Cl pz 121 -0.307927 5 Cl s
Vector 54 Occ=0.000000D+00 E= 3.987566D-01
MO Center= -4.0D-01, 4.0D-01, 9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.831368 3 Cl pz 17 0.805984 1 C pz
44 -0.793108 2 C pz 124 -0.790712 5 Cl pz
75 -0.783329 3 Cl pz 120 0.739828 5 Cl pz
42 -0.434392 2 C px 131 0.417902 5 Cl d -1
77 0.410228 3 Cl px 73 -0.393132 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.072470D-01
MO Center= -5.0D-01, 4.4D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.398945 3 Cl s 14 4.003833 1 C s
41 -3.946344 2 C s 121 -3.917740 5 Cl s
10 3.387503 1 C s 43 -2.558843 2 C py
37 -2.523879 2 C s 119 2.172935 5 Cl py
16 1.732955 1 C py 92 -1.541907 4 H s
Vector 56 Occ=0.000000D+00 E= 4.170739D-01
MO Center= 2.6D-02, 3.0D-01, -9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.279586 3 Cl pz 120 1.266655 5 Cl pz
124 -0.789563 5 Cl pz 79 -0.749239 3 Cl pz
73 0.631208 3 Cl px 118 0.616198 5 Cl px
72 -0.608802 3 Cl pz 117 -0.596610 5 Cl pz
122 -0.389893 5 Cl px 77 -0.373871 3 Cl px
Vector 57 Occ=0.000000D+00 E= 4.208587D-01
MO Center= -1.5D-01, -8.5D-02, 9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.308001 3 Cl px 76 -1.299011 3 Cl s
37 1.210181 2 C s 118 -1.150552 5 Cl px
14 0.820199 1 C s 15 0.789210 1 C px
11 -0.723580 1 C px 39 0.664957 2 C py
120 0.633909 5 Cl pz 75 -0.610968 3 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.505747D-01
MO Center= -2.5D-03, -3.1D-01, 8.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.299296 2 C s 76 -4.636102 3 Cl s
16 -3.372124 1 C py 14 -2.901663 1 C s
43 2.220311 2 C py 93 -2.213960 4 H s
37 2.171088 2 C s 74 1.655868 3 Cl py
17 1.536462 1 C pz 92 -1.336157 4 H s
Vector 59 Occ=0.000000D+00 E= 4.669479D-01
MO Center= -2.0D-01, 1.3D-01, 6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.286969 5 Cl pz 75 -1.022667 3 Cl pz
124 -0.848333 5 Cl pz 118 0.644064 5 Cl px
79 0.594549 3 Cl pz 117 -0.587282 5 Cl pz
73 -0.516638 3 Cl px 72 0.470239 3 Cl pz
122 -0.424547 5 Cl px 119 0.343601 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.819790D-01
MO Center= -4.2D-02, 2.4D-01, -4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.154082 1 C s 41 -6.884964 2 C s
76 -4.139825 3 Cl s 42 4.054623 2 C px
15 3.413694 1 C px 121 3.071578 5 Cl s
16 -2.552890 1 C py 44 -2.430379 2 C pz
78 1.703679 3 Cl py 43 1.467970 2 C py
Vector 61 Occ=0.000000D+00 E= 4.944878D-01
MO Center= -1.9D-01, -1.1D+00, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.974953 1 C pz 17 -0.791692 1 C pz
75 -0.583482 3 Cl pz 40 0.572276 2 C pz
124 0.542246 5 Cl pz 9 -0.535236 1 C pz
11 0.504163 1 C px 79 0.501468 3 Cl pz
15 -0.431955 1 C px 120 -0.408892 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.091231D-01
MO Center= -3.4D-01, -1.2D+00, 5.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.563125 1 C s 41 -10.575465 2 C s
121 9.571937 5 Cl s 16 -8.661327 1 C py
76 -6.203301 3 Cl s 42 5.487529 2 C px
15 5.362975 1 C px 43 5.312819 2 C py
92 -5.021117 4 H s 44 -4.185110 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.346965D-01
MO Center= 3.8D-01, -1.2D+00, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.235643 1 C s 41 -10.630891 2 C s
121 -6.458432 5 Cl s 16 5.148510 1 C py
92 3.932230 4 H s 10 3.598763 1 C s
38 3.489352 2 C px 93 2.874550 4 H s
37 -2.796343 2 C s 12 2.593221 1 C py
Vector 64 Occ=0.000000D+00 E= 5.598510D-01
MO Center= 1.2D-01, -4.5D-01, 5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.837323 3 Cl s 121 -9.358516 5 Cl s
41 -7.361654 2 C s 14 5.784827 1 C s
16 4.773250 1 C py 11 -4.498671 1 C px
10 -3.888502 1 C s 43 -3.769447 2 C py
38 -3.613168 2 C px 37 3.463833 2 C s
Vector 65 Occ=0.000000D+00 E= 5.758665D-01
MO Center= 2.1D-01, -1.1D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.790829 2 C pz 44 -1.747135 2 C pz
17 1.449432 1 C pz 13 -1.123670 1 C pz
38 0.948357 2 C px 79 0.912567 3 Cl pz
42 -0.901567 2 C px 75 -0.879803 3 Cl pz
15 0.683015 1 C px 36 -0.585485 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.890614D-01
MO Center= -5.5D-01, -1.2D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.950574 1 C s 41 -3.705282 2 C s
92 -2.452931 4 H s 93 2.284511 4 H s
37 2.112916 2 C s 42 1.885031 2 C px
14 1.840569 1 C s 12 -1.684688 1 C py
91 -1.674244 4 H s 11 -1.465365 1 C px
Vector 67 Occ=0.000000D+00 E= 6.299396D-01
MO Center= -1.6D-01, -5.1D-01, 2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.405597 2 C s 14 -2.904339 1 C s
76 -1.554769 3 Cl s 11 1.308026 1 C px
121 1.141788 5 Cl s 13 1.027888 1 C pz
10 0.991281 1 C s 40 -0.940344 2 C pz
37 -0.847871 2 C s 16 -0.804681 1 C py
Vector 68 Occ=0.000000D+00 E= 6.317164D-01
MO Center= 6.8D-02, -2.1D-01, 3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.343183 2 C s 14 -6.975516 1 C s
76 -3.947745 3 Cl s 121 2.662661 5 Cl s
10 2.527946 1 C s 38 2.181224 2 C px
37 -2.083828 2 C s 43 1.494230 2 C py
11 1.410029 1 C px 16 -1.268411 1 C py
Vector 69 Occ=0.000000D+00 E= 6.929628D-01
MO Center= -2.5D-01, -3.3D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 7.694014 5 Cl s 14 -5.308319 1 C s
10 3.573295 1 C s 16 -3.495586 1 C py
15 2.334653 1 C px 41 -1.886048 2 C s
38 1.795980 2 C px 92 -1.804542 4 H s
12 -1.771027 1 C py 123 -1.441368 5 Cl py
Vector 70 Occ=0.000000D+00 E= 7.259881D-01
MO Center= -1.9D-01, -4.4D-01, 2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -11.186719 2 C s 14 10.603383 1 C s
76 8.541821 3 Cl s 121 -5.935569 5 Cl s
43 -3.569280 2 C py 12 2.737941 1 C py
16 2.128447 1 C py 91 2.067356 4 H s
10 -2.046530 1 C s 123 1.459049 5 Cl py
Vector 71 Occ=0.000000D+00 E= 7.530623D-01
MO Center= -3.3D-02, -6.3D-01, 1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.562763 1 C s 41 -20.324174 2 C s
37 10.524285 2 C s 10 -10.439143 1 C s
42 8.249262 2 C px 15 7.682616 1 C px
76 -6.213633 3 Cl s 44 -4.902878 2 C pz
38 -4.769452 2 C px 121 4.739575 5 Cl s
Vector 72 Occ=0.000000D+00 E= 7.803104D-01
MO Center= 6.3D-02, -5.8D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.265968 2 C s 14 -16.161981 1 C s
10 6.798382 1 C s 15 -4.661426 1 C px
37 -4.533176 2 C s 42 -3.578469 2 C px
76 -2.531839 3 Cl s 17 2.335994 1 C pz
38 1.934716 2 C px 11 1.595182 1 C px
Vector 73 Occ=0.000000D+00 E= 8.369677D-01
MO Center= -2.3D-01, -6.6D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.926371 1 C s 41 -12.437016 2 C s
37 8.224376 2 C s 10 -5.849580 1 C s
121 -4.248722 5 Cl s 11 -3.096603 1 C px
42 3.100394 2 C px 16 3.045042 1 C py
15 2.702530 1 C px 17 -2.200833 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.547524D-01
MO Center= 2.2D-01, -7.1D-01, 9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.948045 2 C pz 14 0.776244 1 C s
75 -0.699830 3 Cl pz 41 -0.692554 2 C s
44 -0.471383 2 C pz 37 0.466985 2 C s
87 -0.442528 3 Cl d 0 24 0.434631 1 C d -1
99 0.431248 4 H pz 51 0.420265 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.805341D-01
MO Center= -5.8D-01, -9.4D-01, 5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.547692 1 C pz 40 -0.949200 2 C pz
99 -0.887098 4 H pz 11 0.787441 1 C px
120 -0.655954 5 Cl pz 17 -0.507134 1 C pz
38 -0.457744 2 C px 97 -0.445427 4 H px
53 -0.431460 2 C d 1 12 0.409831 1 C py
Vector 76 Occ=0.000000D+00 E= 9.751352D-01
MO Center= -6.3D-01, -6.3D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.591618 5 Cl s 14 -3.746047 1 C s
76 -2.564023 3 Cl s 37 -2.547062 2 C s
11 2.320756 1 C px 16 -1.936734 1 C py
12 -1.698874 1 C py 10 1.608547 1 C s
123 -1.354094 5 Cl py 104 1.260692 5 Cl s
Vector 77 Occ=0.000000D+00 E= 1.078558D+00
MO Center= 1.1D+00, 2.1D-02, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.201753 3 Cl s 60 -4.915158 3 Cl s
14 -4.029558 1 C s 37 3.164433 2 C s
42 -2.778302 2 C px 43 -2.676985 2 C py
59 2.622953 3 Cl s 16 2.390368 1 C py
121 -2.133177 5 Cl s 44 2.098226 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.119059D+00
MO Center= -3.6D-01, -9.3D-01, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.300336 1 C d 0 40 1.026165 2 C pz
99 -0.936921 4 H pz 13 -0.780619 1 C pz
24 -0.751411 1 C d -1 23 -0.706775 1 C d -2
53 0.685426 2 C d 1 26 0.645610 1 C d 1
51 0.601398 2 C d -1 38 0.582761 2 C px
Vector 79 Occ=0.000000D+00 E= 1.131182D+00
MO Center= -1.1D+00, -1.5D-01, 5.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.676345 2 C s 11 -5.234680 1 C px
41 -5.236700 2 C s 105 -5.120118 5 Cl s
121 4.430119 5 Cl s 10 -3.644263 1 C s
15 2.864309 1 C px 12 2.234272 1 C py
104 2.122904 5 Cl s 13 1.978000 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.199384D+00
MO Center= 2.4D-01, -8.6D-01, 9.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.873867 1 C s 14 -8.984817 1 C s
37 -7.534675 2 C s 41 6.333025 2 C s
38 5.805238 2 C px 11 4.202525 1 C px
60 -3.064623 3 Cl s 42 -2.936871 2 C px
40 -2.762123 2 C pz 13 -2.691948 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.202542D+00
MO Center= 5.5D-02, -8.1D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.599318 1 C s 14 -2.976620 1 C s
37 -2.479978 2 C s 41 2.120730 2 C s
11 1.778826 1 C px 38 1.571418 2 C px
40 -1.572157 2 C pz 52 -1.079511 2 C d 0
24 -0.976856 1 C d -1 60 -0.972143 3 Cl s
Vector 82 Occ=0.000000D+00 E= 1.250908D+00
MO Center= -3.8D-01, -7.9D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.240662 2 C s 14 6.207640 1 C s
10 -6.162141 1 C s 41 -5.605262 2 C s
60 -3.199516 3 Cl s 105 2.977942 5 Cl s
12 -2.850496 1 C py 39 2.702771 2 C py
92 -2.707898 4 H s 16 -1.934107 1 C py
Vector 83 Occ=0.000000D+00 E= 1.300491D+00
MO Center= -1.4D-01, -7.7D-01, 2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.934625 2 C s 14 3.394719 1 C s
41 -3.372096 2 C s 105 -2.731782 5 Cl s
16 -2.223235 1 C py 38 -2.216726 2 C px
121 2.010415 5 Cl s 92 -1.704783 4 H s
33 -1.608883 2 C s 42 1.609462 2 C px
Vector 84 Occ=0.000000D+00 E= 1.408680D+00
MO Center= -3.7D-01, -1.3D+00, 5.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.697250 1 C s 37 -6.088824 2 C s
14 -5.766415 1 C s 41 5.608842 2 C s
121 3.442650 5 Cl s 92 -3.010652 4 H s
16 -2.696438 1 C py 38 2.574628 2 C px
91 -2.366778 4 H s 12 -2.038556 1 C py
Vector 85 Occ=0.000000D+00 E= 1.426415D+00
MO Center= -5.7D-01, -8.5D-01, 5.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -4.517010 4 H s 10 4.317562 1 C s
27 -2.059246 1 C d 2 92 -1.965964 4 H s
98 -1.836363 4 H py 11 -1.686668 1 C px
14 -1.630805 1 C s 121 1.597372 5 Cl s
60 1.506302 3 Cl s 39 -1.390580 2 C py
Vector 86 Occ=0.000000D+00 E= 1.645488D+00
MO Center= 2.0D-01, -9.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.545932 1 C s 41 -9.380031 2 C s
37 8.710687 2 C s 10 -6.062073 1 C s
23 3.382485 1 C d -2 60 -3.119111 3 Cl s
42 2.923704 2 C px 50 2.588848 2 C d -2
15 2.558956 1 C px 105 2.011171 5 Cl s
Vector 87 Occ=0.000000D+00 E= 2.140908D+00
MO Center= 3.8D-01, 3.1D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.454273 3 Cl pz 69 1.344717 3 Cl pz
117 -1.086191 5 Cl pz 114 1.020281 5 Cl pz
75 0.843740 3 Cl pz 70 -0.732393 3 Cl px
67 0.675183 3 Cl px 120 0.609391 5 Cl pz
115 -0.544907 5 Cl px 63 -0.528302 3 Cl pz
Vector 88 Occ=0.000000D+00 E= 2.187014D+00
MO Center= 8.4D-01, 3.4D-01, -5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.702899 2 C s 14 -2.107385 1 C s
37 -1.511405 2 C s 71 -1.416528 3 Cl py
70 1.298773 3 Cl px 10 1.228181 1 C s
67 -1.213195 3 Cl px 68 1.182638 3 Cl py
38 0.840786 2 C px 73 -0.838130 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.199863D+00
MO Center= -3.7D-01, 4.5D-01, 6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.487638 5 Cl pz 114 -1.334000 5 Cl pz
72 -1.143641 3 Cl pz 69 1.011205 3 Cl pz
120 -0.898792 5 Cl pz 115 0.737650 5 Cl px
75 0.699415 3 Cl pz 112 -0.661978 5 Cl px
70 -0.568090 3 Cl px 108 0.517866 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.211465D+00
MO Center= -2.8D-01, 3.6D-01, 4.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.445591 2 C s 14 1.368997 1 C s
91 -1.204205 4 H s 115 -1.144637 5 Cl px
15 1.096012 1 C px 76 -1.053956 3 Cl s
112 0.982031 5 Cl px 116 -0.906610 5 Cl py
42 0.889646 2 C px 117 0.814143 5 Cl pz
Vector 91 Occ=0.000000D+00 E= 2.240739D+00
MO Center= 1.1D+00, 2.5D-01, -6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.643601 3 Cl d -1 83 0.535125 3 Cl d 1
84 -0.459917 3 Cl d 2 86 -0.429847 3 Cl d -1
88 -0.349689 3 Cl d 1 117 -0.322639 5 Cl pz
89 0.302420 3 Cl d 2 127 -0.293083 5 Cl d 0
114 0.285030 5 Cl pz 82 0.251837 3 Cl d 0
Vector 92 Occ=0.000000D+00 E= 2.252770D+00
MO Center= -1.6D-02, 3.5D-01, -8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.829420 5 Cl py 113 0.761816 5 Cl py
10 0.571534 1 C s 91 -0.535490 4 H s
119 0.518676 5 Cl py 71 -0.511761 3 Cl py
76 -0.490626 3 Cl s 82 -0.455359 3 Cl d 0
128 0.426430 5 Cl d 1 70 -0.420890 3 Cl px
Vector 93 Occ=0.000000D+00 E= 2.272761D+00
MO Center= -1.1D+00, 3.9D-01, 4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.743124 5 Cl d 0 132 -0.497114 5 Cl d 0
125 -0.396457 5 Cl d -2 128 0.390897 5 Cl d 1
126 -0.348837 5 Cl d -1 72 0.265729 3 Cl pz
130 0.266722 5 Cl d -2 133 -0.258405 5 Cl d 1
131 0.238852 5 Cl d -1 40 0.237590 2 C pz
Vector 94 Occ=0.000000D+00 E= 2.304768D+00
MO Center= -3.4D-01, 2.7D-01, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.757607 2 C s 14 6.310670 1 C s
15 1.553001 1 C px 42 1.402357 2 C px
71 1.047611 3 Cl py 37 1.011011 2 C s
17 -0.940802 1 C pz 116 -0.843593 5 Cl py
10 -0.757354 1 C s 68 -0.752346 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.313566D+00
MO Center= -3.6D-01, 4.5D-01, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.141458 5 Cl s 41 -1.631691 2 C s
16 -1.519948 1 C py 115 -1.055803 5 Cl px
76 0.952488 3 Cl s 112 0.887155 5 Cl px
71 0.833623 3 Cl py 93 -0.736905 4 H s
70 0.710066 3 Cl px 37 0.698106 2 C s
Vector 96 Occ=0.000000D+00 E= 2.368225D+00
MO Center= 3.7D-01, 3.0D-01, -2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.619632 3 Cl d 0 87 -0.538789 3 Cl d 0
126 -0.476401 5 Cl d -1 81 -0.412946 3 Cl d -1
131 0.393231 5 Cl d -1 80 -0.370257 3 Cl d -2
86 0.362614 3 Cl d -1 128 -0.329401 5 Cl d 1
85 0.323074 3 Cl d -2 129 0.306142 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.406421D+00
MO Center= 8.0D-01, 2.4D-01, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.417445 3 Cl s 121 -2.892136 5 Cl s
10 -2.773941 1 C s 37 2.452798 2 C s
16 2.029480 1 C py 43 -1.883159 2 C py
42 -1.416652 2 C px 15 -1.209374 1 C px
44 1.208980 2 C pz 38 -1.058735 2 C px
Vector 98 Occ=0.000000D+00 E= 2.417063D+00
MO Center= -4.3D-01, 3.5D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.641524 5 Cl d -1 131 -0.601922 5 Cl d -1
82 0.472280 3 Cl d 0 87 -0.461347 3 Cl d 0
128 0.416147 5 Cl d 1 133 -0.393645 5 Cl d 1
129 -0.382997 5 Cl d 2 134 0.362053 5 Cl d 2
13 -0.353113 1 C pz 40 0.320541 2 C pz
Vector 99 Occ=0.000000D+00 E= 2.430384D+00
MO Center= 4.4D-01, 2.5D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.640907 2 C s 14 5.471566 1 C s
121 -4.237019 5 Cl s 76 3.837720 3 Cl s
37 2.550864 2 C s 16 2.346514 1 C py
10 -2.187862 1 C s 43 -1.929356 2 C py
105 1.038975 5 Cl s 115 1.039272 5 Cl px
Vector 100 Occ=0.000000D+00 E= 2.451346D+00
MO Center= -1.1D+00, 2.2D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.244436 1 C s 37 -3.084147 2 C s
14 -2.127009 1 C s 11 1.686018 1 C px
76 1.505763 3 Cl s 38 1.427171 2 C px
91 -1.424190 4 H s 16 1.400543 1 C py
42 -1.043697 2 C px 121 -0.990818 5 Cl s
Vector 101 Occ=0.000000D+00 E= 2.559136D+00
MO Center= -2.8D-01, -3.9D-01, 2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.347131 1 C s 41 -4.992095 2 C s
37 2.453218 2 C s 91 2.453399 4 H s
12 1.964681 1 C py 60 -1.661810 3 Cl s
105 -1.456557 5 Cl s 121 -1.116727 5 Cl s
71 1.004779 3 Cl py 42 0.942051 2 C px
Vector 102 Occ=0.000000D+00 E= 2.580939D+00
MO Center= 6.3D-02, -8.8D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.002461 2 C pz 9 0.899724 1 C pz
32 -0.825711 2 C pz 5 -0.749472 1 C pz
34 0.492752 2 C px 40 -0.487557 2 C pz
7 0.445712 1 C px 30 -0.406918 2 C px
3 -0.382613 1 C px 13 -0.325249 1 C pz
Vector 103 Occ=0.000000D+00 E= 2.709830D+00
MO Center= 5.4D-01, -7.6D-01, -7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.153834 1 C s 41 -4.251789 2 C s
60 2.937594 3 Cl s 91 2.918717 4 H s
37 -2.112489 2 C s 39 -2.079644 2 C py
12 1.994041 1 C py 10 -1.443351 1 C s
71 -1.380294 3 Cl py 38 -1.341575 2 C px
Vector 104 Occ=0.000000D+00 E= 2.737894D+00
MO Center= -9.6D-01, -4.3D-01, 6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.645833 1 C s 10 -6.718044 1 C s
41 -6.713046 2 C s 37 3.385929 2 C s
105 3.214207 5 Cl s 91 2.861924 4 H s
116 -2.162400 5 Cl py 42 1.967937 2 C px
60 -1.766827 3 Cl s 15 1.347023 1 C px
Vector 105 Occ=0.000000D+00 E= 2.753732D+00
MO Center= -8.3D-02, -9.2D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.216139 1 C pz 36 -1.132715 2 C pz
5 -0.842411 1 C pz 32 0.772594 2 C pz
7 0.602557 1 C px 34 -0.567529 2 C px
17 0.522202 1 C pz 13 -0.473991 1 C pz
40 0.469577 2 C pz 44 -0.471867 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.935932D+00
MO Center= 5.6D-02, -8.0D-01, 1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.746967 2 C s 41 -5.740099 2 C s
14 4.665505 1 C s 10 -4.214920 1 C s
15 1.755390 1 C px 60 -1.622380 3 Cl s
11 -1.591804 1 C px 12 -1.550706 1 C py
91 -1.370448 4 H s 105 1.256556 5 Cl s
Vector 107 Occ=0.000000D+00 E= 2.957317D+00
MO Center= 6.7D-02, -9.0D-01, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.284224 2 C s 14 -3.355893 1 C s
10 2.162571 1 C s 37 -2.061591 2 C s
15 -1.275837 1 C px 42 -0.939020 2 C px
26 0.859177 1 C d 1 60 0.862464 3 Cl s
35 -0.782359 2 C py 27 0.775994 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.980891D+00
MO Center= 5.2D-02, -9.3D-01, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.551844 1 C d 0 48 -0.479109 2 C d 1
21 0.388793 1 C d 1 47 -0.384116 2 C d 0
49 0.377929 2 C d 2 46 -0.348197 2 C d -1
25 -0.326945 1 C d 0 52 0.316541 2 C d 0
53 0.316950 2 C d 1 18 -0.232636 1 C d -2
Vector 109 Occ=0.000000D+00 E= 3.101006D+00
MO Center= -1.2D-01, -8.7D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.329553 2 C s 14 -3.734626 1 C s
37 -2.867869 2 C s 10 2.262359 1 C s
91 -1.783658 4 H s 60 1.031140 3 Cl s
76 -0.987319 3 Cl s 8 -0.896472 1 C py
35 -0.782678 2 C py 42 -0.767705 2 C px
Vector 110 Occ=0.000000D+00 E= 3.105994D+00
MO Center= 7.5D-03, -9.4D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.580711 1 C d -1 46 0.543835 2 C d -1
47 -0.476549 2 C d 0 45 0.349807 2 C d -2
24 -0.321943 1 C d -1 22 -0.312862 1 C d 2
21 0.293556 1 C d 1 52 0.282413 2 C d 0
41 -0.260971 2 C s 51 -0.257660 2 C d -1
Vector 111 Occ=0.000000D+00 E= 3.239111D+00
MO Center= -4.8D-01, -8.4D-01, 4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.485241 5 Cl s 37 -2.012838 2 C s
8 -1.837442 1 C py 116 -1.554794 5 Cl py
11 1.489243 1 C px 7 1.247046 1 C px
23 1.222075 1 C d -2 115 1.174287 5 Cl px
4 0.980131 1 C py 41 0.982417 2 C s
Vector 112 Occ=0.000000D+00 E= 3.278500D+00
MO Center= 3.0D-01, -7.7D-01, 5.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.124549 1 C s 14 -3.077619 1 C s
91 -2.247924 4 H s 60 -2.211354 3 Cl s
41 1.899069 2 C s 34 1.329076 2 C px
71 1.109529 3 Cl py 70 1.047281 3 Cl px
8 -0.888634 1 C py 36 -0.877361 2 C pz
Vector 113 Occ=0.000000D+00 E= 3.301986D+00
MO Center= -1.7D-02, -9.4D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.168933 1 C s 37 -2.014678 2 C s
14 -1.839980 1 C s 41 1.227764 2 C s
105 -0.904001 5 Cl s 46 -0.786198 2 C d -1
13 -0.695558 1 C pz 92 0.697700 4 H s
24 -0.683959 1 C d -1 51 0.677575 2 C d -1
Vector 114 Occ=0.000000D+00 E= 3.303393D+00
MO Center= -7.6D-03, -9.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.164499 1 C s 37 -3.135231 2 C s
14 -2.671878 1 C s 41 1.871684 2 C s
105 -1.221075 5 Cl s 92 1.016575 4 H s
11 0.957919 1 C px 16 0.854873 1 C py
12 0.795535 1 C py 39 -0.752331 2 C py
Vector 115 Occ=0.000000D+00 E= 3.367678D+00
MO Center= -4.9D-03, -9.1D-01, 2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.067323 1 C s 37 -5.641109 2 C s
14 -5.376917 1 C s 41 4.918141 2 C s
38 2.515134 2 C px 11 1.972601 1 C px
42 -1.544731 2 C px 7 1.232558 1 C px
15 -1.220153 1 C px 40 -1.148366 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.519071D+00
MO Center= -1.7D-01, -8.6D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.634982 2 C s 14 -4.997672 1 C s
37 -3.226510 2 C s 38 2.817687 2 C px
11 2.753637 1 C px 10 2.596154 1 C s
60 -2.170432 3 Cl s 91 2.116210 4 H s
7 2.097813 1 C px 27 1.899928 1 C d 2
Vector 117 Occ=0.000000D+00 E= 3.530213D+00
MO Center= 6.2D-03, -9.2D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.657640 1 C pz 40 -0.622174 2 C pz
52 -0.601863 2 C d 0 47 0.588601 2 C d 0
21 0.509334 1 C d 1 26 -0.508546 1 C d 1
20 0.504152 1 C d 0 25 -0.501467 1 C d 0
48 0.484662 2 C d 1 53 -0.486583 2 C d 1
Vector 118 Occ=0.000000D+00 E= 3.714128D+00
MO Center= -7.6D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.706788 2 C s 14 2.686893 1 C s
121 -2.184151 5 Cl s 23 2.018432 1 C d -2
50 1.369910 2 C d -2 76 1.278631 3 Cl s
16 1.219357 1 C py 12 1.150538 1 C py
39 -1.143332 2 C py 91 -0.832876 4 H s
Vector 119 Occ=0.000000D+00 E= 3.838734D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.022612 4 H pz 99 -0.849555 4 H pz
94 0.514173 4 H px 97 -0.427999 4 H px
13 0.375260 1 C pz 19 0.322098 1 C d -1
24 -0.302425 1 C d -1 20 -0.287246 1 C d 0
95 0.275477 4 H py 25 0.272738 1 C d 0
Vector 120 Occ=0.000000D+00 E= 3.952532D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.201516 1 C px 10 1.935232 1 C s
37 -1.909689 2 C s 38 1.379135 2 C px
121 1.201714 5 Cl s 94 1.070883 4 H px
12 -1.037924 1 C py 97 -1.024412 4 H px
105 0.925867 5 Cl s 13 -0.828045 1 C pz
Vector 121 Occ=0.000000D+00 E= 4.290590D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.695899 1 C s 7 -1.417003 1 C px
34 -1.262987 2 C px 37 -1.236554 2 C s
91 -1.180929 4 H s 105 -1.119775 5 Cl s
121 1.102684 5 Cl s 60 1.044954 3 Cl s
92 -0.908907 4 H s 98 -0.824521 4 H py
Vector 122 Occ=0.000000D+00 E= 4.789880D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.747181 1 C s 92 -1.383762 4 H s
16 -1.208421 1 C py 7 1.166589 1 C px
34 1.031386 2 C px 41 1.035973 2 C s
121 1.024670 5 Cl s 14 -1.009610 1 C s
95 0.967714 4 H py 8 0.862367 1 C py
Vector 123 Occ=0.000000D+00 E= 9.576331D+00
MO Center= 8.5D-01, 3.0D-01, -5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.811766 3 Cl s 57 -2.352719 3 Cl s
76 -2.281976 3 Cl s 14 2.083295 1 C s
59 -1.828252 3 Cl s 60 1.615927 3 Cl s
103 1.521662 5 Cl s 102 -1.275142 5 Cl s
104 -0.990950 5 Cl s 42 0.876808 2 C px
Vector 124 Occ=0.000000D+00 E= 9.683897D+00
MO Center= -8.7D-01, 4.2D-01, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.842736 5 Cl s 121 -2.431876 5 Cl s
102 -2.361427 5 Cl s 76 1.924800 3 Cl s
104 -1.889437 5 Cl s 58 -1.545994 3 Cl s
105 1.526714 5 Cl s 57 1.282067 3 Cl s
15 -1.201772 1 C px 16 1.132654 1 C py
Vector 125 Occ=0.000000D+00 E= 2.316051D+01
MO Center= 1.1D-01, -9.0D-01, 1.8D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.683198 2 C s 28 1.558678 2 C s
2 -1.389550 1 C s 1 1.287767 1 C s
14 -1.220075 1 C s 41 1.110639 2 C s
33 0.539988 2 C s 91 -0.522429 4 H s
37 -0.490633 2 C s 42 -0.437767 2 C px
Vector 126 Occ=0.000000D+00 E= 2.372109D+01
MO Center= -9.8D-02, -9.0D-01, 2.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.727384 1 C s 1 -1.566384 1 C s
29 -1.431685 2 C s 28 1.297667 2 C s
6 -0.651868 1 C s 33 0.535221 2 C s
14 -0.531171 1 C s 41 0.504717 2 C s
34 -0.410109 2 C px 7 -0.362186 1 C px
Vector 127 Occ=0.000000D+00 E= 2.557900D+01
MO Center= 1.6D-01, 3.5D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.231479 3 Cl pz 63 2.209648 3 Cl pz
111 1.995825 5 Cl pz 108 1.975871 5 Cl pz
69 -1.568293 3 Cl pz 114 -1.400053 5 Cl pz
64 1.117567 3 Cl px 61 1.106637 3 Cl px
109 0.997628 5 Cl px 106 0.987658 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569834D+01
MO Center= -1.9D-01, 3.8D-01, -7.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.211206 5 Cl pz 108 2.191575 5 Cl pz
66 -1.993049 3 Cl pz 63 -1.975777 3 Cl pz
114 -1.566303 5 Cl pz 69 1.414358 3 Cl pz
109 1.145885 5 Cl px 106 1.135703 5 Cl px
64 -1.059481 3 Cl px 61 -1.050289 3 Cl px
Vector 129 Occ=0.000000D+00 E= 2.570701D+01
MO Center= 9.0D-01, 2.9D-01, -5.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.252379 3 Cl py 62 2.233327 3 Cl py
64 -2.026266 3 Cl px 61 -2.008655 3 Cl px
68 -1.604500 3 Cl py 67 1.434456 3 Cl px
41 -1.187417 2 C s 109 0.969943 5 Cl px
106 0.961211 5 Cl px 14 0.950128 1 C s
Vector 130 Occ=0.000000D+00 E= 2.584361D+01
MO Center= -9.3D-01, 4.3D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.337734 1 C s 41 -2.213894 2 C s
109 -1.995058 5 Cl px 106 -1.980066 5 Cl px
110 -1.811430 5 Cl py 107 -1.797971 5 Cl py
111 1.488552 5 Cl pz 108 1.477408 5 Cl pz
112 1.429632 5 Cl px 113 1.301801 5 Cl py
Vector 131 Occ=0.000000D+00 E= 2.666880D+01
MO Center= -1.9D-02, 3.3D-01, -8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.928307 5 Cl py 110 1.927313 5 Cl py
62 1.601205 3 Cl py 65 1.599707 3 Cl py
106 -1.568732 5 Cl px 109 -1.568273 5 Cl px
61 1.514222 3 Cl px 64 1.513340 3 Cl px
113 -1.483699 5 Cl py 68 -1.240884 3 Cl py
Vector 132 Occ=0.000000D+00 E= 2.722105D+01
MO Center= -8.5D-03, 3.3D-01, -8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.726165 1 C s 41 -2.738741 2 C s
10 -2.427255 1 C s 37 2.430329 2 C s
107 -1.963009 5 Cl py 110 -1.952348 5 Cl py
60 -1.743862 3 Cl s 62 1.669900 3 Cl py
65 1.660297 3 Cl py 105 1.666809 5 Cl s
Vector 133 Occ=0.000000D+00 E= 2.148733D+02
MO Center= 8.5D-01, 2.9D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.688887 3 Cl s 55 -1.357443 3 Cl s
57 -1.283258 3 Cl s 101 0.910945 5 Cl s
58 0.878811 3 Cl s 100 -0.732253 5 Cl s
102 -0.691573 5 Cl s 76 -0.520456 3 Cl s
103 0.472827 5 Cl s 14 0.463493 1 C s
Vector 134 Occ=0.000000D+00 E= 2.149922D+02
MO Center= -8.8D-01, 4.3D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.689823 5 Cl s 100 -1.357643 5 Cl s
102 -1.288140 5 Cl s 56 -0.911723 3 Cl s
103 0.888302 5 Cl s 55 0.732419 3 Cl s
57 0.695592 3 Cl s 121 -0.567531 5 Cl s
58 -0.480476 3 Cl s 76 0.445056 3 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007393D+02
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653730 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007143D+02
MO Center= -1.6D+00, 4.9D-01, 6.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653729 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.964055D+00
MO Center= 6.1D-01, -9.3D-01, -5.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562745 2 C s 29 0.461947 2 C s
14 -0.030518 1 C s 41 0.028995 2 C s
1 0.028577 1 C s
Vector 4 Occ=1.000000D+00 E=-9.957794D+00
MO Center= -5.8D-01, -8.8D-01, 5.3D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.562530 1 C s 2 0.461666 1 C s
28 -0.028780 2 C s
Vector 5 Occ=1.000000D+00 E=-9.230981D+00
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610170 3 Cl s 57 0.496220 3 Cl s
56 -0.326372 3 Cl s 55 -0.121765 3 Cl s
59 0.062697 3 Cl s 76 0.048107 3 Cl s
14 -0.030428 1 C s 60 -0.030063 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.207376D+00
MO Center= -1.6D+00, 4.8D-01, 6.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609967 5 Cl s 102 0.496244 5 Cl s
101 -0.326366 5 Cl s 100 -0.121760 5 Cl s
104 0.063213 5 Cl s 121 0.043144 5 Cl s
105 -0.029962 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.057476D+00
MO Center= 1.6D+00, 2.4D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.858156 3 Cl py 61 0.680793 3 Cl px
63 -0.563305 3 Cl pz 65 0.231529 3 Cl py
64 0.183673 3 Cl px 66 -0.151977 3 Cl pz
68 0.038047 3 Cl py 67 0.030169 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.046580D+00
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.903092 3 Cl px 62 -0.822436 3 Cl py
64 0.243573 3 Cl px 65 -0.221820 3 Cl py
63 -0.161446 3 Cl pz 66 -0.043544 3 Cl pz
67 0.039692 3 Cl px 68 -0.036178 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.046376D+00
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.083731 3 Cl pz 61 0.488589 3 Cl px
62 0.323768 3 Cl py 66 0.292287 3 Cl pz
64 0.131775 3 Cl px 65 0.087322 3 Cl py
69 0.047645 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.034046D+00
MO Center= -1.6D+00, 4.9D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.981891 5 Cl py 106 -0.736344 5 Cl px
110 0.264905 5 Cl py 109 -0.198661 5 Cl px
108 0.103461 5 Cl pz 113 0.043661 5 Cl py
112 -0.032733 5 Cl px 111 0.027914 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.023185D+00
MO Center= -1.6D+00, 4.9D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.070551 5 Cl pz 106 0.536545 5 Cl px
107 0.289565 5 Cl py 111 0.288730 5 Cl pz
109 0.144708 5 Cl px 110 0.078096 5 Cl py
114 0.047190 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.022262D+00
MO Center= -1.6D+00, 4.9D-01, 6.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.829142 5 Cl px 107 0.685091 5 Cl py
108 -0.600860 5 Cl pz 109 0.223621 5 Cl px
110 0.184768 5 Cl py 111 -0.162052 5 Cl pz
112 0.036507 5 Cl px 113 0.030173 5 Cl py
114 -0.026458 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.387880D-01
MO Center= 3.1D-01, -1.1D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.399922 3 Cl s 60 0.366921 3 Cl s
104 0.284307 5 Cl s 58 -0.264770 3 Cl s
105 0.256495 5 Cl s 33 0.214383 2 C s
6 0.201743 1 C s 14 0.190387 1 C s
103 -0.189567 5 Cl s 76 -0.148088 3 Cl s
Vector 14 Occ=1.000000D+00 E=-8.072174D-01
MO Center= -2.4D-01, 8.4D-02, 9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.421141 5 Cl s 105 0.386899 5 Cl s
59 -0.375874 3 Cl s 60 -0.337742 3 Cl s
103 -0.279099 5 Cl s 58 0.246581 3 Cl s
6 0.163898 1 C s 76 0.163439 3 Cl s
14 -0.153605 1 C s 102 -0.151667 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.707001D-01
MO Center= -2.5D-01, -5.7D-01, 2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.320196 1 C s 104 -0.304204 5 Cl s
105 -0.305593 5 Cl s 33 0.274480 2 C s
59 -0.208366 3 Cl s 60 -0.207014 3 Cl s
103 0.196418 5 Cl s 10 0.190903 1 C s
37 0.153599 2 C s 58 0.133477 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.131567D-01
MO Center= 1.2D-01, -4.0D-01, 4.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.264684 2 C s 41 -0.260028 2 C s
60 -0.260926 3 Cl s 14 0.241489 1 C s
37 0.226867 2 C s 59 -0.213005 3 Cl s
6 -0.194376 1 C s 10 -0.177273 1 C s
105 0.168053 5 Cl s 91 -0.165277 4 H s
Vector 17 Occ=1.000000D+00 E=-4.402305D-01
MO Center= -3.6D-01, -4.6D-03, 1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.280457 5 Cl py 105 0.193492 5 Cl s
71 0.186582 3 Cl py 107 -0.181435 5 Cl py
7 0.178993 1 C px 115 -0.172155 5 Cl px
104 0.147772 5 Cl s 34 -0.137532 2 C px
8 -0.133999 1 C py 60 0.131385 3 Cl s
Vector 18 Occ=1.000000D+00 E=-4.276482D-01
MO Center= -3.1D-01, -5.1D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.250514 2 C s 14 0.237716 1 C s
115 -0.209554 5 Cl px 71 -0.207732 3 Cl py
8 -0.204941 1 C py 91 0.183735 4 H s
4 -0.142574 1 C py 62 0.140748 3 Cl py
106 0.138040 5 Cl px 34 0.136180 2 C px
Vector 19 Occ=1.000000D+00 E=-3.650567D-01
MO Center= 2.3D-01, -1.9D-01, -6.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.297518 3 Cl pz 117 0.222258 5 Cl pz
63 -0.182864 3 Cl pz 9 0.160308 1 C pz
36 0.158890 2 C pz 75 0.153243 3 Cl pz
70 0.146611 3 Cl px 108 -0.136785 5 Cl pz
69 0.133911 3 Cl pz 120 0.112045 5 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.297870D-01
MO Center= 1.3D+00, -2.9D-03, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.499071 1 C s 41 -0.486050 2 C s
70 0.426076 3 Cl px 71 -0.285912 3 Cl py
61 -0.262236 3 Cl px 73 0.245659 3 Cl px
37 0.195543 2 C s 67 0.195861 3 Cl px
62 0.178710 3 Cl py 74 -0.172791 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.250246D-01
MO Center= -1.3D-01, 2.1D-01, 5.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.341499 5 Cl pz 72 0.334257 3 Cl pz
108 0.211372 5 Cl pz 63 -0.206041 3 Cl pz
120 -0.193676 5 Cl pz 75 0.191528 3 Cl pz
115 -0.172754 5 Cl px 70 0.157321 3 Cl px
114 -0.156528 5 Cl pz 69 0.153967 3 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.892527D-01
MO Center= -1.4D+00, 3.0D-01, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.462164 2 C s 14 0.428995 1 C s
115 0.355802 5 Cl px 116 0.322134 5 Cl py
117 -0.266666 5 Cl pz 118 0.230612 5 Cl px
106 -0.218327 5 Cl px 119 0.205005 5 Cl py
107 -0.201243 5 Cl py 120 -0.171760 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.296276D-01
MO Center= -2.0D-01, -3.1D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.281450 5 Cl pz 72 0.223183 3 Cl pz
9 -0.211203 1 C pz 120 0.203841 5 Cl pz
36 -0.193857 2 C pz 13 -0.184468 1 C pz
108 -0.169543 5 Cl pz 40 -0.164403 2 C pz
75 0.161765 3 Cl pz 115 0.142258 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.658845D-01
MO Center= 6.4D-01, -7.9D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.395897 2 C s 121 0.332995 5 Cl s
76 -0.281718 3 Cl s 71 0.267441 3 Cl py
35 -0.256279 2 C py 16 -0.248157 1 C py
39 -0.247408 2 C py 74 0.223024 3 Cl py
41 0.198995 2 C s 33 0.196581 2 C s
Vector 25 Occ=0.000000D+00 E=-4.583534D-02
MO Center= 7.6D-02, -6.7D-01, 1.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.464589 1 C pz 44 -0.451965 2 C pz
40 -0.420057 2 C pz 13 0.383199 1 C pz
36 -0.278373 2 C pz 9 0.251327 1 C pz
15 0.218281 1 C px 42 -0.217539 2 C px
38 -0.205400 2 C px 11 0.187638 1 C px
Vector 26 Occ=0.000000D+00 E=-2.750053D-02
MO Center= 3.9D-01, 2.1D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.561944 2 C s 76 -1.881032 3 Cl s
121 -1.306118 5 Cl s 16 0.623657 1 C py
78 0.598028 3 Cl py 93 0.555474 4 H s
37 0.547652 2 C s 14 0.513135 1 C s
43 0.512297 2 C py 77 0.502445 3 Cl px
Vector 27 Occ=0.000000D+00 E=-8.741676D-03
MO Center= -1.2D+00, -1.8D+00, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.709489 4 H s 14 -1.507431 1 C s
16 0.893846 1 C py 41 -0.770408 2 C s
10 -0.742929 1 C s 15 0.678011 1 C px
17 -0.580624 1 C pz 92 0.551266 4 H s
121 0.337926 5 Cl s 123 -0.330557 5 Cl py
Vector 28 Occ=0.000000D+00 E= 1.031293D-02
MO Center= -3.5D-01, 4.0D-01, 6.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.599322 1 C s 41 -6.408135 2 C s
121 -3.844054 5 Cl s 16 2.344928 1 C py
76 1.861300 3 Cl s 43 -1.358427 2 C py
123 1.244355 5 Cl py 42 1.159971 2 C px
122 -1.047294 5 Cl px 17 -0.817657 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.593440D-02
MO Center= 1.0D+00, 1.8D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.590198 3 Cl s 14 3.295173 1 C s
121 2.590381 5 Cl s 42 2.392324 2 C px
16 -2.043446 1 C py 43 1.950065 2 C py
44 -1.718007 2 C pz 15 1.487590 1 C px
93 -1.269890 4 H s 78 1.189060 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.980789D-02
MO Center= -3.9D-02, -8.8D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.523026 2 C s 14 -8.257338 1 C s
15 -4.009029 1 C px 42 -2.817876 2 C px
17 1.944710 1 C pz 93 -1.499663 4 H s
44 1.297873 2 C pz 121 -1.189651 5 Cl s
123 0.777703 5 Cl py 43 0.465918 2 C py
Vector 31 Occ=0.000000D+00 E= 4.809334D-02
MO Center= -9.2D-02, -2.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.478568 3 Cl pz 17 0.452462 1 C pz
124 0.396578 5 Cl pz 77 0.247205 3 Cl px
120 -0.246159 5 Cl pz 75 -0.242789 3 Cl pz
15 0.220530 1 C px 122 0.203126 5 Cl px
13 -0.149372 1 C pz 78 0.132843 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.434652D-02
MO Center= -2.2D-01, 1.3D-01, 7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.673020 2 C s 121 -2.051875 5 Cl s
16 1.789021 1 C py 15 -1.071928 1 C px
42 -1.011488 2 C px 78 -0.945795 3 Cl py
122 -0.792812 5 Cl px 77 0.661794 3 Cl px
44 0.526470 2 C pz 14 -0.518975 1 C s
Vector 33 Occ=0.000000D+00 E= 7.902446D-02
MO Center= 4.9D-01, -3.0D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.097165 3 Cl pz 17 -0.738779 1 C pz
77 0.538706 3 Cl px 124 -0.527584 5 Cl pz
75 -0.402387 3 Cl pz 15 -0.336331 1 C px
44 0.303715 2 C pz 78 0.290766 3 Cl py
122 -0.265011 5 Cl px 120 0.254991 5 Cl pz
Vector 34 Occ=0.000000D+00 E= 8.005663D-02
MO Center= -2.6D-01, 1.4D-01, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.472544 1 C s 76 -1.792137 3 Cl s
41 -1.527538 2 C s 93 -1.223841 4 H s
42 0.992141 2 C px 43 0.915660 2 C py
121 -0.877675 5 Cl s 92 -0.840414 4 H s
44 -0.750668 2 C pz 16 -0.656021 1 C py
Vector 35 Occ=0.000000D+00 E= 9.101717D-02
MO Center= -6.3D-01, -2.8D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.617101 2 C s 14 1.480475 1 C s
124 1.452504 5 Cl pz 17 -1.173526 1 C pz
79 0.840731 3 Cl pz 44 -0.721694 2 C pz
122 0.668821 5 Cl px 43 -0.544872 2 C py
76 0.494579 3 Cl s 123 0.490700 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.197069D-02
MO Center= -4.9D-01, -4.1D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.956959 2 C s 14 -12.686341 1 C s
76 -4.942472 3 Cl s 43 3.388950 2 C py
93 1.741897 4 H s 15 -1.634758 1 C px
16 -1.642728 1 C py 121 1.445195 5 Cl s
42 -1.342472 2 C px 10 1.300565 1 C s
Vector 37 Occ=0.000000D+00 E= 1.026043D-01
MO Center= 1.2D-02, -8.1D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.178250 1 C s 41 -8.696541 2 C s
121 -4.156405 5 Cl s 16 3.995260 1 C py
15 3.896283 1 C px 93 3.538963 4 H s
17 -3.003534 1 C pz 122 -1.628017 5 Cl px
43 -1.198474 2 C py 77 1.093876 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.128609D-01
MO Center= -7.5D-01, -2.5D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.631352 1 C s 121 5.092793 5 Cl s
41 -4.544390 2 C s 16 -4.324408 1 C py
15 3.937812 1 C px 93 -3.242664 4 H s
42 2.822454 2 C px 76 -2.301193 3 Cl s
43 2.030356 2 C py 44 -1.956893 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.184242D-01
MO Center= 5.0D-01, -1.2D+00, 7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.614526 2 C s 14 -12.588911 1 C s
16 -6.386525 1 C py 43 5.179000 2 C py
121 4.180528 5 Cl s 93 -3.824990 4 H s
76 -3.691683 3 Cl s 42 -3.519525 2 C px
17 2.841042 1 C pz 15 -2.270824 1 C px
Vector 40 Occ=0.000000D+00 E= 1.358111D-01
MO Center= 2.5D-01, -7.2D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.732756 2 C pz 17 3.495502 1 C pz
42 -1.826596 2 C px 79 1.749844 3 Cl pz
15 1.692403 1 C px 124 -1.490747 5 Cl pz
43 -0.963346 2 C py 77 0.873410 3 Cl px
16 0.858375 1 C py 122 -0.737727 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.399494D-01
MO Center= -4.9D-01, -1.1D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.462183 4 H s 41 -5.271816 2 C s
15 4.391680 1 C px 14 -2.954780 1 C s
17 -2.650886 1 C pz 16 1.690887 1 C py
43 1.495285 2 C py 121 1.451339 5 Cl s
92 1.331306 4 H s 42 1.176282 2 C px
Vector 42 Occ=0.000000D+00 E= 1.605808D-01
MO Center= 2.5D-01, -4.6D-01, -2.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.976117 1 C s 76 -13.645563 3 Cl s
42 10.284064 2 C px 41 -8.806030 2 C s
121 -6.825019 5 Cl s 44 -6.404052 2 C pz
43 4.923934 2 C py 78 3.155338 3 Cl py
15 2.734227 1 C px 123 2.334011 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.727810D-01
MO Center= 1.9D-01, -1.3D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -64.203268 2 C s 14 60.471481 1 C s
15 16.294011 1 C px 42 15.472398 2 C px
17 -8.061647 1 C pz 44 -7.703113 2 C pz
76 1.808722 3 Cl s 77 -1.689957 3 Cl px
93 1.407252 4 H s 122 -1.257765 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.176870D-01
MO Center= -5.4D-01, -6.2D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 28.592605 5 Cl s 76 -24.256920 3 Cl s
16 -18.862139 1 C py 43 14.288504 2 C py
15 12.056175 1 C px 42 11.453978 2 C px
44 -9.544367 2 C pz 123 -5.734569 5 Cl py
78 4.136160 3 Cl py 122 3.627476 5 Cl px
Vector 45 Occ=0.000000D+00 E= 2.206244D-01
MO Center= 6.3D-02, -5.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 33.683148 2 C s 14 -28.779119 1 C s
76 -12.506955 3 Cl s 15 -4.697675 1 C px
93 4.469176 4 H s 16 4.115086 1 C py
92 4.025735 4 H s 42 -3.917416 2 C px
77 3.323684 3 Cl px 43 2.756376 2 C py
Vector 46 Occ=0.000000D+00 E= 2.780992D-01
MO Center= -1.0D-01, -4.2D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -34.066116 2 C s 14 33.033376 1 C s
15 8.967261 1 C px 42 8.109997 2 C px
17 -5.846296 1 C pz 10 -5.096155 1 C s
121 -4.997278 5 Cl s 16 4.926885 1 C py
37 4.289034 2 C s 44 -3.438334 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.347066D-01
MO Center= -6.9D-02, 1.1D-02, 3.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.715791 2 C s 14 -0.495035 1 C s
76 -0.317073 3 Cl s 87 0.314316 3 Cl d 0
16 -0.305389 1 C py 121 0.285762 5 Cl s
88 0.272846 3 Cl d 1 133 -0.269579 5 Cl d 1
134 0.223499 5 Cl d 2 132 -0.212292 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.399273D-01
MO Center= 1.8D-01, -6.1D-02, -7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.380818 1 C s 41 -5.679467 2 C s
16 -4.390067 1 C py 42 4.221393 2 C px
76 -3.489538 3 Cl s 93 -3.062378 4 H s
44 -2.778321 2 C pz 43 2.454579 2 C py
92 -2.365214 4 H s 78 1.294972 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.601085D-01
MO Center= 4.0D-01, 2.5D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.488460 3 Cl d -1 79 -0.463753 3 Cl pz
75 0.441041 3 Cl pz 14 -0.427847 1 C s
41 0.388504 2 C s 124 -0.345576 5 Cl pz
120 0.342899 5 Cl pz 44 0.312503 2 C pz
131 0.293226 5 Cl d -1 132 -0.265446 5 Cl d 0
Vector 50 Occ=0.000000D+00 E= 3.635282D-01
MO Center= 4.2D-02, 1.9D-01, -7.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.673118 1 C s 41 -4.129329 2 C s
42 2.359286 2 C px 77 -1.240129 3 Cl px
44 -1.160543 2 C pz 118 -1.041539 5 Cl px
73 1.021125 3 Cl px 119 0.962591 5 Cl py
37 0.906196 2 C s 122 0.909312 5 Cl px
Vector 51 Occ=0.000000D+00 E= 3.801178D-01
MO Center= 4.0D-01, 4.0D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.957734 2 C s 76 -4.381567 3 Cl s
14 -3.872340 1 C s 43 2.065926 2 C py
74 1.391746 3 Cl py 92 1.140629 4 H s
119 0.889921 5 Cl py 123 -0.889712 5 Cl py
93 0.794513 4 H s 38 0.658181 2 C px
Vector 52 Occ=0.000000D+00 E= 3.863131D-01
MO Center= 2.7D-03, 2.2D-01, -6.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.889916 1 C s 41 -0.822995 2 C s
75 0.619343 3 Cl pz 121 -0.492240 5 Cl s
76 0.471648 3 Cl s 79 -0.427498 3 Cl pz
132 -0.419813 5 Cl d 0 120 -0.372844 5 Cl pz
88 -0.351981 3 Cl d 1 16 0.329741 1 C py
Vector 53 Occ=0.000000D+00 E= 3.866217D-01
MO Center= -2.7D-01, 2.2D-01, 8.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.410246 1 C s 41 -7.652354 2 C s
121 -4.367473 5 Cl s 76 4.099232 3 Cl s
43 -2.435245 2 C py 16 2.387627 1 C py
37 1.488873 2 C s 11 -1.260676 1 C px
78 -1.155383 3 Cl py 119 1.143996 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.025720D-01
MO Center= -1.4D-01, 3.9D-01, -3.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.965682 3 Cl pz 79 -0.948014 3 Cl pz
44 0.793238 2 C pz 17 -0.768757 1 C pz
124 0.720774 5 Cl pz 120 -0.646637 5 Cl pz
73 0.476862 3 Cl px 77 -0.470236 3 Cl px
42 0.430925 2 C px 131 -0.392453 5 Cl d -1
Vector 55 Occ=0.000000D+00 E= 4.135232D-01
MO Center= -3.8D-01, 3.5D-01, 9.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.770779 3 Cl s 10 3.616530 1 C s
121 -3.169035 5 Cl s 37 -2.679279 2 C s
43 -2.145230 2 C py 119 2.091987 5 Cl py
15 -1.855887 1 C px 42 -1.856356 2 C px
92 -1.695702 4 H s 14 1.509990 1 C s
Vector 56 Occ=0.000000D+00 E= 4.187734D-01
MO Center= -1.9D-01, 3.2D-01, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.374590 5 Cl pz 75 1.163640 3 Cl pz
124 -0.880701 5 Cl pz 118 0.665959 5 Cl px
79 -0.648201 3 Cl pz 117 -0.641952 5 Cl pz
73 0.563011 3 Cl px 72 -0.557969 3 Cl pz
122 -0.434773 5 Cl px 119 0.402326 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.237627D-01
MO Center= -1.8D-01, -5.4D-02, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.345955 1 C s 73 1.206250 3 Cl px
118 -1.191858 5 Cl px 37 0.935301 2 C s
15 0.883399 1 C px 76 -0.868547 3 Cl s
41 -0.684157 2 C s 120 0.659546 5 Cl pz
11 -0.612264 1 C px 93 0.572755 4 H s
Vector 58 Occ=0.000000D+00 E= 4.579707D-01
MO Center= 4.9D-02, -2.9D-01, 5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.772418 2 C s 76 -4.413989 3 Cl s
16 -2.813893 1 C py 37 2.656385 2 C s
43 2.042846 2 C py 93 -1.806423 4 H s
74 1.746275 3 Cl py 14 -1.587115 1 C s
17 1.246940 1 C pz 11 -1.210719 1 C px
Vector 59 Occ=0.000000D+00 E= 4.693269D-01
MO Center= -5.6D-02, 1.2D-01, -3.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.200959 5 Cl pz 75 1.098155 3 Cl pz
124 0.786061 5 Cl pz 79 -0.641786 3 Cl pz
118 -0.599092 5 Cl px 73 0.549967 3 Cl px
117 0.549710 5 Cl pz 72 -0.497055 3 Cl pz
122 0.391083 5 Cl px 77 -0.330404 3 Cl px
Vector 60 Occ=0.000000D+00 E= 4.912729D-01
MO Center= 4.2D-02, 2.7D-01, -9.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.807166 1 C s 41 -9.092920 2 C s
76 -5.234983 3 Cl s 42 5.025899 2 C px
15 4.260952 1 C px 121 3.580332 5 Cl s
16 -3.136407 1 C py 44 -3.068825 2 C pz
43 2.036051 2 C py 78 1.815945 3 Cl py
Vector 61 Occ=0.000000D+00 E= 4.990724D-01
MO Center= -3.7D-01, -1.1D+00, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.121824 1 C pz 17 -0.949133 1 C pz
124 0.657058 5 Cl pz 11 0.583009 1 C px
9 -0.573973 1 C pz 15 -0.569716 1 C px
120 -0.534489 5 Cl pz 75 -0.456038 3 Cl pz
40 0.421546 2 C pz 79 0.382894 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.167830D-01
MO Center= -7.4D-01, -1.2D+00, 6.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 11.496576 5 Cl s 16 -9.970872 1 C py
14 8.219387 1 C s 76 -6.578966 3 Cl s
41 -6.351348 2 C s 92 -5.772269 4 H s
43 5.715092 2 C py 42 4.853632 2 C px
15 4.570547 1 C px 44 -3.971937 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.602806D-01
MO Center= 3.7D-01, -9.7D-01, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -5.576720 2 C s 76 -5.346112 3 Cl s
38 5.270920 2 C px 14 5.163687 1 C s
10 5.082990 1 C s 11 4.895837 1 C px
41 -3.026417 2 C s 92 2.810282 4 H s
13 -2.723761 1 C pz 40 -2.579028 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.738487D-01
MO Center= 4.1D-01, -8.0D-01, 7.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -10.769621 2 C s 14 10.069096 1 C s
121 -9.456113 5 Cl s 76 8.206654 3 Cl s
16 5.110258 1 C py 43 -3.262739 2 C py
12 2.964932 1 C py 39 -2.412507 2 C py
11 -2.369088 1 C px 10 -1.708807 1 C s
Vector 65 Occ=0.000000D+00 E= 5.869849D-01
MO Center= 3.1D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.821737 2 C pz 44 -1.725215 2 C pz
17 1.338456 1 C pz 13 -0.952621 1 C pz
38 0.934085 2 C px 79 0.911450 3 Cl pz
42 -0.888456 2 C px 75 -0.882025 3 Cl pz
36 -0.628057 2 C pz 15 0.616925 1 C px
Vector 66 Occ=0.000000D+00 E= 5.957625D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.638709 1 C s 41 -3.821079 2 C s
93 2.708815 4 H s 14 2.295596 1 C s
92 -1.781918 4 H s 91 -1.680110 4 H s
42 1.537076 2 C px 121 -1.443662 5 Cl s
12 -1.216825 1 C py 76 -1.180567 3 Cl s
Vector 67 Occ=0.000000D+00 E= 6.445141D-01
MO Center= -1.8D-01, -5.8D-01, 2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.764943 2 C s 14 -1.521081 1 C s
13 1.301818 1 C pz 11 0.988360 1 C px
40 -0.902324 2 C pz 76 -0.803479 3 Cl s
121 0.770445 5 Cl s 120 -0.730943 5 Cl pz
17 -0.696707 1 C pz 16 -0.675140 1 C py
Vector 68 Occ=0.000000D+00 E= 6.471767D-01
MO Center= 5.5D-02, -2.7D-01, 4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.546209 2 C s 14 -6.281456 1 C s
76 -3.718394 3 Cl s 121 3.124920 5 Cl s
38 1.841265 2 C px 16 -1.710692 1 C py
10 1.643736 1 C s 43 1.477576 2 C py
37 -1.323511 2 C s 11 1.082517 1 C px
Vector 69 Occ=0.000000D+00 E= 7.002731D-01
MO Center= -4.2D-01, -3.5D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -8.227047 5 Cl s 14 7.553787 1 C s
10 -4.524909 1 C s 16 3.613573 1 C py
38 -2.208827 2 C px 15 -2.166838 1 C px
12 2.034253 1 C py 92 1.661781 4 H s
123 1.583123 5 Cl py 37 1.455200 2 C s
Vector 70 Occ=0.000000D+00 E= 7.331117D-01
MO Center= 2.6D-02, -4.3D-01, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.618865 2 C s 14 -9.115933 1 C s
76 -8.622809 3 Cl s 121 5.011525 5 Cl s
43 3.425572 2 C py 12 -2.566843 1 C py
91 -1.917216 4 H s 16 -1.717471 1 C py
77 1.340240 3 Cl px 93 1.278946 4 H s
Vector 71 Occ=0.000000D+00 E= 7.636341D-01
MO Center= -6.1D-02, -5.2D-01, 1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.043973 1 C s 41 -16.488113 2 C s
37 9.032134 2 C s 10 -8.446933 1 C s
42 7.266372 2 C px 15 6.581210 1 C px
76 -6.200297 3 Cl s 44 -4.408235 2 C pz
38 -4.153248 2 C px 121 4.112464 5 Cl s
Vector 72 Occ=0.000000D+00 E= 7.995731D-01
MO Center= 8.3D-02, -7.6D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.893893 2 C s 14 -18.365482 1 C s
10 7.801891 1 C s 15 -5.824729 1 C px
37 -5.678775 2 C s 42 -4.668189 2 C px
17 2.715963 1 C pz 38 2.412853 2 C px
121 -2.331914 5 Cl s 44 2.289531 2 C pz
Vector 73 Occ=0.000000D+00 E= 8.424238D-01
MO Center= -1.9D-01, -6.8D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.868227 1 C s 41 -14.820960 2 C s
37 8.805224 2 C s 10 -6.463357 1 C s
121 -4.093540 5 Cl s 42 3.604453 2 C px
11 -3.325910 1 C px 15 3.299625 1 C px
16 2.997337 1 C py 17 -2.486994 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.605834D-01
MO Center= 1.7D-01, -7.0D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.918255 2 C pz 14 0.886839 1 C s
41 -0.831133 2 C s 75 -0.676163 3 Cl pz
37 0.500103 2 C s 24 0.461677 1 C d -1
44 -0.462351 2 C pz 26 0.426818 1 C d 1
87 -0.427785 3 Cl d 0 27 -0.411600 1 C d 2
Vector 75 Occ=0.000000D+00 E= 8.899419D-01
MO Center= -5.5D-01, -9.8D-01, 5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.483939 1 C pz 99 -0.927774 4 H pz
40 -0.919341 2 C pz 11 0.760667 1 C px
120 -0.608858 5 Cl pz 17 -0.465092 1 C pz
97 -0.465955 4 H px 38 -0.438367 2 C px
53 -0.412460 2 C d 1 12 0.398435 1 C py
Vector 76 Occ=0.000000D+00 E= 9.860075D-01
MO Center= -6.1D-01, -6.3D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.504044 5 Cl s 14 -3.990447 1 C s
37 -3.079200 2 C s 76 -2.915424 3 Cl s
11 2.512280 1 C px 10 2.266704 1 C s
16 -1.960525 1 C py 41 1.808321 2 C s
12 -1.538776 1 C py 60 1.362005 3 Cl s
Vector 77 Occ=0.000000D+00 E= 1.088055D+00
MO Center= 1.1D+00, 4.5D-02, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.063990 3 Cl s 60 -5.036696 3 Cl s
14 -4.913209 1 C s 42 -2.942601 2 C px
59 2.638416 3 Cl s 37 2.597859 2 C s
43 -2.603877 2 C py 16 2.285234 1 C py
44 2.161891 2 C pz 78 -1.885010 3 Cl py
Vector 78 Occ=0.000000D+00 E= 1.128495D+00
MO Center= -3.1D-01, -9.2D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.280049 1 C d 0 40 0.993826 2 C pz
99 -0.907252 4 H pz 13 -0.854208 1 C pz
24 -0.770202 1 C d -1 53 0.695590 2 C d 1
23 -0.678650 1 C d -2 26 0.643119 1 C d 1
38 0.640857 2 C px 51 0.635649 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.135994D+00
MO Center= -1.1D+00, -1.0D-01, 6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.507624 2 C s 105 -5.300670 5 Cl s
11 -5.220597 1 C px 41 -5.115228 2 C s
121 4.486838 5 Cl s 10 -3.335756 1 C s
15 2.861767 1 C px 12 2.337899 1 C py
104 2.185118 5 Cl s 38 -1.963487 2 C px
Vector 80 Occ=0.000000D+00 E= 1.212182D+00
MO Center= 7.0D-02, -8.1D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.035801 1 C s 14 -1.643942 1 C s
37 -1.420552 2 C s 38 1.378063 2 C px
13 -1.296832 1 C pz 52 1.292229 2 C d 0
41 1.188624 2 C s 26 0.996467 1 C d 1
24 0.857532 1 C d -1 27 -0.749152 1 C d 2
Vector 81 Occ=0.000000D+00 E= 1.217698D+00
MO Center= 2.4D-01, -9.0D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.110169 1 C s 14 -9.014872 1 C s
37 -7.670437 2 C s 41 6.634356 2 C s
38 5.680392 2 C px 11 4.452014 1 C px
40 -3.111744 2 C pz 60 -3.033263 3 Cl s
42 -2.897882 2 C px 13 -2.310436 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.262531D+00
MO Center= -4.4D-01, -8.0D-01, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.509081 2 C s 10 -6.626214 1 C s
14 6.648760 1 C s 41 -6.148141 2 C s
105 3.026900 5 Cl s 60 -2.971379 3 Cl s
12 -2.937965 1 C py 92 -2.684579 4 H s
39 2.612368 2 C py 16 -1.878625 1 C py
Vector 83 Occ=0.000000D+00 E= 1.318930D+00
MO Center= -1.5D-01, -8.3D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.234508 2 C s 14 4.052687 1 C s
41 -3.821108 2 C s 16 -2.478713 1 C py
105 -2.244042 5 Cl s 38 -2.217646 2 C px
121 2.165047 5 Cl s 92 -2.068175 4 H s
42 1.803465 2 C px 33 -1.764668 2 C s
Vector 84 Occ=0.000000D+00 E= 1.416805D+00
MO Center= -4.5D-01, -1.5D+00, 6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.682060 1 C s 14 -6.394779 1 C s
37 -6.331544 2 C s 41 5.387847 2 C s
91 -3.676126 4 H s 121 3.640707 5 Cl s
92 -3.289486 4 H s 16 -2.609499 1 C py
38 2.376232 2 C px 98 -2.339949 4 H py
Vector 85 Occ=0.000000D+00 E= 1.436940D+00
MO Center= -3.2D-01, -6.9D-01, 3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.571243 4 H s 41 2.323660 2 C s
11 2.102328 1 C px 27 2.099754 1 C d 2
10 -1.955892 1 C s 38 1.526937 2 C px
105 1.505546 5 Cl s 60 -1.422866 3 Cl s
39 1.395950 2 C py 33 -1.255502 2 C s
Vector 86 Occ=0.000000D+00 E= 1.669387D+00
MO Center= 2.4D-01, -9.1D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.018761 1 C s 41 -8.876973 2 C s
37 8.307103 2 C s 10 -5.602587 1 C s
23 3.367859 1 C d -2 60 -3.131935 3 Cl s
42 2.767026 2 C px 50 2.634195 2 C d -2
15 2.423299 1 C px 105 1.954166 5 Cl s
Vector 87 Occ=0.000000D+00 E= 2.142765D+00
MO Center= 3.2D-01, 3.1D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.430383 3 Cl pz 69 1.323880 3 Cl pz
117 -1.118092 5 Cl pz 114 1.048768 5 Cl pz
75 0.829489 3 Cl pz 70 -0.719093 3 Cl px
67 0.663159 3 Cl px 120 0.628654 5 Cl pz
115 -0.561729 5 Cl px 112 0.524994 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.194900D+00
MO Center= 6.3D-01, 3.5D-01, -4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.205595 2 C s 14 -1.660787 1 C s
37 -1.334483 2 C s 71 -1.318020 3 Cl py
70 1.259933 3 Cl px 67 -1.171032 3 Cl px
10 1.121773 1 C s 68 1.112490 3 Cl py
38 0.802032 2 C px 73 -0.794726 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.201403D+00
MO Center= -3.2D-01, 4.5D-01, 4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.472507 5 Cl pz 114 -1.319315 5 Cl pz
72 -1.177597 3 Cl pz 69 1.041694 3 Cl pz
120 -0.891820 5 Cl pz 115 0.728796 5 Cl px
75 0.717671 3 Cl pz 112 -0.653385 5 Cl px
70 -0.581458 3 Cl px 67 0.514670 3 Cl px
Vector 90 Occ=0.000000D+00 E= 2.215833D+00
MO Center= -2.2D-01, 3.7D-01, 9.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.484714 2 C s 14 1.363073 1 C s
91 -1.284278 4 H s 15 1.114208 1 C px
76 -1.094615 3 Cl s 115 -1.088359 5 Cl px
42 0.940872 2 C px 112 0.935017 5 Cl px
116 -0.912308 5 Cl py 113 0.800051 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.246059D+00
MO Center= 9.4D-01, 2.7D-01, -5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.622551 3 Cl d -1 83 0.527574 3 Cl d 1
84 -0.450632 3 Cl d 2 86 -0.411508 3 Cl d -1
88 -0.346378 3 Cl d 1 127 -0.341887 5 Cl d 0
89 0.296533 3 Cl d 2 117 -0.272483 5 Cl pz
82 0.253495 3 Cl d 0 114 0.240572 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.256298D+00
MO Center= 3.0D-02, 3.5D-01, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.785807 5 Cl py 113 0.724473 5 Cl py
41 0.599415 2 C s 71 -0.544128 3 Cl py
10 0.514003 1 C s 14 -0.498980 1 C s
119 0.491991 5 Cl py 82 -0.466503 3 Cl d 0
91 -0.456847 4 H s 83 0.434052 3 Cl d 1
Vector 93 Occ=0.000000D+00 E= 2.274269D+00
MO Center= -9.8D-01, 3.8D-01, 3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.721908 5 Cl d 0 132 -0.483671 5 Cl d 0
125 -0.386885 5 Cl d -2 128 0.377987 5 Cl d 1
126 -0.344531 5 Cl d -1 72 0.269491 3 Cl pz
81 0.266252 3 Cl d -1 130 0.261516 5 Cl d -2
83 0.255557 3 Cl d 1 133 -0.249013 5 Cl d 1
Vector 94 Occ=0.000000D+00 E= 2.308506D+00
MO Center= -6.7D-01, 3.0D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.071489 2 C s 14 6.040501 1 C s
15 1.373852 1 C px 42 1.371652 2 C px
121 -1.023301 5 Cl s 116 -0.960285 5 Cl py
17 -0.942022 1 C pz 16 0.924434 1 C py
71 0.815027 3 Cl py 37 0.777108 2 C s
Vector 95 Occ=0.000000D+00 E= 2.318461D+00
MO Center= 3.5D-02, 4.1D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.333282 2 C s 121 -1.955216 5 Cl s
14 -1.685669 1 C s 16 1.334235 1 C py
115 1.122745 5 Cl px 71 -1.110045 3 Cl py
76 -1.055820 3 Cl s 15 -0.998704 1 C px
37 -0.965643 2 C s 112 -0.960852 5 Cl px
Vector 96 Occ=0.000000D+00 E= 2.370912D+00
MO Center= 3.6D-01, 3.0D-01, -2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.613608 3 Cl d 0 87 -0.534797 3 Cl d 0
126 -0.476614 5 Cl d -1 81 -0.423144 3 Cl d -1
131 0.393348 5 Cl d -1 80 -0.371607 3 Cl d -2
86 0.369105 3 Cl d -1 128 -0.332431 5 Cl d 1
85 0.323967 3 Cl d -2 129 0.308429 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.416458D+00
MO Center= 7.4D-01, 2.6D-01, -4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.601262 3 Cl s 121 -3.085376 5 Cl s
10 -2.785466 1 C s 37 2.469149 2 C s
16 2.155616 1 C py 43 -1.971135 2 C py
42 -1.412569 2 C px 44 1.232506 2 C pz
15 -1.188765 1 C px 38 -1.044934 2 C px
Vector 98 Occ=0.000000D+00 E= 2.420025D+00
MO Center= -4.2D-01, 3.5D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.640130 5 Cl d -1 131 -0.601025 5 Cl d -1
82 0.480562 3 Cl d 0 87 -0.469292 3 Cl d 0
128 0.422268 5 Cl d 1 133 -0.398234 5 Cl d 1
129 -0.378598 5 Cl d 2 134 0.358042 5 Cl d 2
13 -0.335212 1 C pz 40 0.329483 2 C pz
Vector 99 Occ=0.000000D+00 E= 2.434507D+00
MO Center= 4.0D-01, 2.4D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.702402 2 C s 14 5.645583 1 C s
121 -4.040899 5 Cl s 76 3.609685 3 Cl s
37 2.671062 2 C s 10 -2.283783 1 C s
16 2.175615 1 C py 43 -1.808931 2 C py
105 1.036346 5 Cl s 115 1.037146 5 Cl px
Vector 100 Occ=0.000000D+00 E= 2.457371D+00
MO Center= -9.4D-01, 2.0D-01, 4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.354179 1 C s 37 -3.142755 2 C s
14 -2.185886 1 C s 11 1.737236 1 C px
76 1.594959 3 Cl s 91 -1.587249 4 H s
38 1.496954 2 C px 16 1.473661 1 C py
121 -1.099714 5 Cl s 42 -1.077713 2 C px
Vector 101 Occ=0.000000D+00 E= 2.567754D+00
MO Center= -2.8D-01, -3.6D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.958216 1 C s 41 -4.630505 2 C s
91 2.322841 4 H s 37 2.226520 2 C s
12 1.923080 1 C py 60 -1.702337 3 Cl s
105 -1.419112 5 Cl s 121 -1.146659 5 Cl s
71 1.032157 3 Cl py 42 0.838709 2 C px
Vector 102 Occ=0.000000D+00 E= 2.589105D+00
MO Center= -3.0D-05, -8.8D-01, 2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.980870 1 C pz 36 0.922967 2 C pz
5 -0.804062 1 C pz 32 -0.773474 2 C pz
7 0.486700 1 C px 34 0.453766 2 C px
40 -0.453549 2 C pz 3 -0.410066 1 C px
30 -0.381144 2 C px 13 -0.360413 1 C pz
Vector 103 Occ=0.000000D+00 E= 2.729700D+00
MO Center= 1.8D-01, -9.4D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.902632 1 C s 41 -5.418430 2 C s
91 3.660308 4 H s 10 -2.683612 1 C s
60 2.453112 3 Cl s 12 1.941510 1 C py
39 -1.892665 2 C py 37 -1.719373 2 C s
42 1.235405 2 C px 38 -1.152012 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743018D+00
MO Center= -6.5D-01, -2.3D-01, 3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.072130 1 C s 10 -6.326116 1 C s
41 -5.509722 2 C s 37 4.131126 2 C s
105 3.455166 5 Cl s 60 -2.565171 3 Cl s
116 -2.240994 5 Cl py 91 1.909459 4 H s
42 1.716194 2 C px 23 1.363681 1 C d -2
Vector 105 Occ=0.000000D+00 E= 2.761436D+00
MO Center= -1.8D-02, -9.2D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.196511 2 C pz 9 1.150943 1 C pz
32 0.825668 2 C pz 5 -0.788863 1 C pz
34 -0.599591 2 C px 7 0.571980 1 C px
17 0.512006 1 C pz 40 0.504193 2 C pz
44 -0.484531 2 C pz 13 -0.454811 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.962598D+00
MO Center= -5.7D-02, -9.1D-01, 2.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.690367 2 C s 41 -3.038245 2 C s
14 2.563829 1 C s 10 -2.450464 1 C s
91 -1.512440 4 H s 12 -1.310701 1 C py
105 1.028463 5 Cl s 38 -0.969835 2 C px
15 0.949007 1 C px 11 -0.942087 1 C px
Vector 107 Occ=0.000000D+00 E= 2.986050D+00
MO Center= 1.7D-01, -8.7D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.394156 2 C s 14 -5.140275 1 C s
37 -4.047973 2 C s 10 3.637217 1 C s
15 -1.912595 1 C px 11 1.381079 1 C px
42 -1.375196 2 C px 35 -1.252518 2 C py
60 1.242013 3 Cl s 17 1.080653 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.003501D+00
MO Center= 1.1D-03, -9.3D-01, 2.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.576562 1 C d 0 48 -0.456127 2 C d 1
21 0.429326 1 C d 1 47 -0.426049 2 C d 0
25 -0.351325 1 C d 0 49 0.347345 2 C d 2
52 0.345462 2 C d 0 53 0.306951 2 C d 1
40 -0.277849 2 C pz 22 -0.260401 1 C d 2
Vector 109 Occ=0.000000D+00 E= 3.122724D+00
MO Center= -1.4D-01, -9.4D-01, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.683413 1 C d -1 46 0.487661 2 C d -1
24 -0.455465 1 C d -1 47 -0.379469 2 C d 0
45 0.326592 2 C d -2 18 0.286079 1 C d -2
22 -0.284065 1 C d 2 13 -0.274868 1 C pz
120 0.251054 5 Cl pz 21 0.249091 1 C d 1
Vector 110 Occ=0.000000D+00 E= 3.130394D+00
MO Center= -1.9D-01, -8.6D-01, 3.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.950387 2 C s 14 -4.329626 1 C s
37 -3.968431 2 C s 10 3.052736 1 C s
91 -1.784647 4 H s 60 1.461320 3 Cl s
8 -0.963980 1 C py 76 -0.953366 3 Cl s
35 -0.937798 2 C py 42 -0.940678 2 C px
Vector 111 Occ=0.000000D+00 E= 3.243790D+00
MO Center= -6.1D-01, -8.4D-01, 5.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.666832 5 Cl s 8 -1.915116 1 C py
116 -1.646292 5 Cl py 37 -1.492602 2 C s
11 1.384387 1 C px 115 1.279649 5 Cl px
23 1.215937 1 C d -2 7 1.205576 1 C px
4 1.023877 1 C py 12 -0.874901 1 C py
Vector 112 Occ=0.000000D+00 E= 3.290943D+00
MO Center= 2.7D-01, -7.5D-01, 6.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.101363 1 C s 14 -3.824429 1 C s
41 2.476106 2 C s 91 -2.448875 4 H s
60 -1.902861 3 Cl s 34 1.457960 2 C px
71 1.020122 3 Cl py 36 -0.931285 2 C pz
70 0.919063 3 Cl px 30 -0.889895 2 C px
Vector 113 Occ=0.000000D+00 E= 3.333987D+00
MO Center= 1.2D-01, -9.6D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.456567 2 C s 10 -2.749215 1 C s
14 2.470775 1 C s 41 -1.891094 2 C s
11 -1.092724 1 C px 92 -1.056190 4 H s
38 -0.919438 2 C px 16 -0.914144 1 C py
8 -0.867955 1 C py 13 0.868068 1 C pz
Vector 114 Occ=0.000000D+00 E= 3.336591D+00
MO Center= 1.7D-01, -9.4D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.388628 2 C s 10 -1.081839 1 C s
14 0.959314 1 C s 41 -0.771655 2 C s
11 -0.594973 1 C px 46 -0.522120 2 C d -1
52 -0.511785 2 C d 0 24 -0.504315 1 C d -1
47 0.453334 2 C d 0 51 0.424008 2 C d -1
Vector 115 Occ=0.000000D+00 E= 3.397888D+00
MO Center= -1.6D-02, -9.2D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.940904 1 C s 37 -5.707866 2 C s
14 -5.497124 1 C s 41 5.022400 2 C s
38 2.574583 2 C px 11 2.024512 1 C px
42 -1.564585 2 C px 7 1.365711 1 C px
15 -1.214709 1 C px 40 -1.205771 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.540452D+00
MO Center= -1.0D-01, -8.7D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.450120 2 C s 14 -4.753980 1 C s
37 -2.841196 2 C s 38 2.694292 2 C px
11 2.616205 1 C px 10 2.339889 1 C s
60 -2.237251 3 Cl s 7 2.006612 1 C px
91 1.983732 4 H s 27 1.848375 1 C d 2
Vector 117 Occ=0.000000D+00 E= 3.545011D+00
MO Center= 4.4D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.692201 1 C pz 40 -0.601025 2 C pz
52 -0.587760 2 C d 0 47 0.581948 2 C d 0
25 -0.509241 1 C d 0 48 0.508985 2 C d 1
20 0.502201 1 C d 0 26 -0.501992 1 C d 1
21 0.492594 1 C d 1 53 -0.493673 2 C d 1
Vector 118 Occ=0.000000D+00 E= 3.740003D+00
MO Center= 1.2D-02, -9.5D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.565073 2 C s 14 2.489030 1 C s
121 -2.201370 5 Cl s 23 1.953091 1 C d -2
50 1.395521 2 C d -2 76 1.323283 3 Cl s
16 1.261682 1 C py 12 1.237721 1 C py
39 -1.202737 2 C py 91 -0.882559 4 H s
Vector 119 Occ=0.000000D+00 E= 3.840631D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.023357 4 H pz 99 -0.849286 4 H pz
94 0.514621 4 H px 97 -0.427932 4 H px
13 0.373250 1 C pz 19 0.319381 1 C d -1
24 -0.300695 1 C d -1 20 -0.287231 1 C d 0
95 0.275623 4 H py 25 0.273390 1 C d 0
Vector 120 Occ=0.000000D+00 E= 3.956730D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.215995 1 C px 10 1.913534 1 C s
37 -1.889177 2 C s 38 1.400027 2 C px
121 1.176187 5 Cl s 94 1.070692 4 H px
12 -1.036708 1 C py 97 -1.017638 4 H px
105 0.951958 5 Cl s 13 -0.835677 1 C pz
Vector 121 Occ=0.000000D+00 E= 4.308138D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.735546 1 C s 7 -1.389454 1 C px
34 -1.246370 2 C px 37 -1.250194 2 C s
91 -1.167171 4 H s 121 1.105023 5 Cl s
105 -1.097510 5 Cl s 60 0.995393 3 Cl s
92 -0.917101 4 H s 98 -0.821908 4 H py
Vector 122 Occ=0.000000D+00 E= 4.795796D+00
MO Center= -6.2D-01, -1.4D+00, 6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.720296 1 C s 92 -1.370594 4 H s
16 -1.195205 1 C py 7 1.179471 1 C px
41 1.063302 2 C s 34 1.047998 2 C px
14 -1.031786 1 C s 121 1.005313 5 Cl s
95 0.961374 4 H py 60 -0.865206 3 Cl s
Vector 123 Occ=0.000000D+00 E= 9.578464D+00
MO Center= 8.3D-01, 3.0D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.801406 3 Cl s 57 -2.343947 3 Cl s
76 -2.268358 3 Cl s 14 2.081707 1 C s
59 -1.821851 3 Cl s 60 1.611252 3 Cl s
103 1.540859 5 Cl s 102 -1.291071 5 Cl s
104 -1.003715 5 Cl s 105 0.879248 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.685347D+00
MO Center= -8.6D-01, 4.2D-01, 3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.832453 5 Cl s 121 -2.425642 5 Cl s
102 -2.352725 5 Cl s 76 1.939569 3 Cl s
104 -1.882895 5 Cl s 58 -1.565084 3 Cl s
105 1.520293 5 Cl s 57 1.297912 3 Cl s
15 -1.202728 1 C px 16 1.131939 1 C py
Vector 125 Occ=0.000000D+00 E= 2.317015D+01
MO Center= 9.7D-02, -9.0D-01, 1.9D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.661951 2 C s 28 1.539172 2 C s
2 -1.414937 1 C s 1 1.310798 1 C s
14 -1.217329 1 C s 41 1.108727 2 C s
33 0.532543 2 C s 91 -0.526219 4 H s
37 -0.495941 2 C s 42 -0.436625 2 C px
Vector 126 Occ=0.000000D+00 E= 2.372798D+01
MO Center= -8.1D-02, -9.0D-01, 2.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.706662 1 C s 1 -1.547202 1 C s
29 -1.456506 2 C s 28 1.320427 2 C s
6 -0.645874 1 C s 14 -0.551984 1 C s
33 0.543670 2 C s 41 0.524077 2 C s
34 -0.411268 2 C px 7 -0.364949 1 C px
Vector 127 Occ=0.000000D+00 E= 2.557972D+01
MO Center= 1.4D-01, 3.5D-01, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.222777 3 Cl pz 63 2.201039 3 Cl pz
111 2.005465 5 Cl pz 108 1.985429 5 Cl pz
69 -1.562163 3 Cl pz 114 -1.406892 5 Cl pz
64 1.112804 3 Cl px 61 1.101925 3 Cl px
109 1.002642 5 Cl px 106 0.992628 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569897D+01
MO Center= -1.7D-01, 3.8D-01, -1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.208644 5 Cl pz 108 2.189049 5 Cl pz
66 -2.006821 3 Cl pz 63 -1.989432 3 Cl pz
114 -1.564547 5 Cl pz 69 1.424079 3 Cl pz
109 1.134129 5 Cl px 106 1.124060 5 Cl px
64 -1.047510 3 Cl px 61 -1.038426 3 Cl px
Vector 129 Occ=0.000000D+00 E= 2.571083D+01
MO Center= 8.7D-01, 3.0D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.230585 3 Cl py 62 2.211734 3 Cl py
64 -2.024379 3 Cl px 61 -2.006832 3 Cl px
68 -1.588764 3 Cl py 67 1.433293 3 Cl px
41 -1.156754 2 C s 109 1.004690 5 Cl px
106 0.995685 5 Cl px 110 0.964944 5 Cl py
Vector 130 Occ=0.000000D+00 E= 2.584510D+01
MO Center= -9.0D-01, 4.3D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.348840 1 C s 41 -2.227059 2 C s
109 -1.980814 5 Cl px 106 -1.965952 5 Cl px
110 -1.800909 5 Cl py 107 -1.787558 5 Cl py
111 1.478662 5 Cl pz 108 1.467612 5 Cl pz
112 1.419535 5 Cl px 113 1.294460 5 Cl py
Vector 131 Occ=0.000000D+00 E= 2.667100D+01
MO Center= -1.8D-02, 3.3D-01, -8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.926565 5 Cl py 110 1.925549 5 Cl py
62 1.605700 3 Cl py 65 1.604191 3 Cl py
106 -1.569173 5 Cl px 109 -1.568701 5 Cl px
61 1.511378 3 Cl px 64 1.510461 3 Cl px
113 -1.482384 5 Cl py 68 -1.244268 3 Cl py
Vector 132 Occ=0.000000D+00 E= 2.722332D+01
MO Center= -9.8D-03, 3.3D-01, -8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.729294 1 C s 41 -2.741493 2 C s
10 -2.428455 1 C s 37 2.431404 2 C s
107 -1.963474 5 Cl py 110 -1.952787 5 Cl py
60 -1.743749 3 Cl s 62 1.671460 3 Cl py
65 1.661839 3 Cl py 105 1.667258 5 Cl s
Vector 133 Occ=0.000000D+00 E= 2.148744D+02
MO Center= 8.4D-01, 2.9D-01, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.686528 3 Cl s 55 -1.355546 3 Cl s
57 -1.281458 3 Cl s 101 0.915307 5 Cl s
58 0.877569 3 Cl s 100 -0.735757 5 Cl s
102 -0.694898 5 Cl s 76 -0.519298 3 Cl s
103 0.475120 5 Cl s 14 0.463209 1 C s
Vector 134 Occ=0.000000D+00 E= 2.149929D+02
MO Center= -8.7D-01, 4.3D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.687465 5 Cl s 100 -1.355747 5 Cl s
102 -1.286349 5 Cl s 56 -0.916083 3 Cl s
103 0.887078 5 Cl s 55 0.735922 3 Cl s
57 0.698905 3 Cl s 121 -0.567038 5 Cl s
58 -0.482746 3 Cl s 76 0.446395 3 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.999 0.999 1.000 1.000 0.993 0.993 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.997 0.997 0.998 0.995 0.997 0.986 0.997 0.981
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 24 23 25 26 27 28 29 30
overlap 0.998 1.000 0.908 0.928 0.997 0.993 0.991 0.992 0.995 0.989
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 36 35 37 38 39 40
overlap 0.999 0.996 0.966 0.963 0.968 0.988 0.996 0.857 0.854 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.993 0.990 0.949 0.949 0.992 0.997 0.993 0.995 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 53 52 54 55 56 57 58 59 60
overlap 0.995 0.974 0.978 0.993 0.990 0.995 0.997 0.991 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.993 0.956 0.815 0.866 0.995 0.959 0.981 0.975 0.989 0.991
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 81
overlap 0.978 0.976 0.996 0.999 0.997 0.997 0.998 0.998 0.998 0.873
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.877 0.995 0.992 0.951 0.953 0.999 1.000 0.995 1.000 0.994
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.998 0.999 0.998 0.965 0.965 1.000 0.998 0.999 0.997 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 110 109
overlap 0.999 0.998 0.957 0.960 0.998 0.892 0.895 0.992 0.985 0.984
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.989 0.981 0.792 0.801 0.990 0.993 0.998 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7582 (Exact = 0.7500)
center of mass
--------------
x = -0.03471531 y = 0.03318226 z = 0.00818917
moments of inertia (a.u.)
------------------
276.539182690038 46.840429410083 312.702426101871
46.840429410083 810.118643422608 8.150611921638
312.702426101871 8.150611921638 770.412708840287
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.020676 0.473226 2.063100 -2.515650
1 0 1 0 -0.170903 1.143941 -0.535178 -0.779666
1 0 0 1 0.038475 -0.532868 -0.883539 1.454882
2 2 0 0 -27.125885 -175.591114 -170.643954 319.109183
2 1 1 0 1.118364 11.895038 8.930524 -19.707197
2 1 0 1 -0.849409 77.202531 75.865769 -153.917709
2 0 2 0 -25.904849 -48.378629 -42.071073 64.544853
2 0 1 1 -1.191580 3.091810 3.086713 -7.370103
2 0 0 2 -27.492014 -53.795932 -52.433698 78.737616
Line search:
step= 1.00 grad=-7.2D-03 hess= 2.0D-03 energy= -996.684321 mode=downhill
new step= 1.76 predicted energy= -996.685492
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 C 6.0000 -0.57116622 -0.89107174 0.52429556
2 C 6.0000 0.59664799 -0.90684238 -0.05920281
3 Cl 17.0000 1.56119611 0.21617339 -0.83620094
4 H 1.0000 -0.94474275 -1.81748366 0.96150775
5 Cl 17.0000 -1.60251150 0.50172268 0.66518980
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 171.5011311341
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.8236548385 -0.7572794991 1.5965821470
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 95.6
Time prior to 1st pass: 95.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6842665019 -1.17D+03 1.51D-03 1.92D-03 98.3
1.65D-03 1.76D-03
d= 0,ls=0.0,diis 2 -996.6854260073 -1.16D-03 3.39D-04 3.86D-04 100.8
3.24D-04 3.29D-04
d= 0,ls=0.0,diis 3 -996.6851498937 2.76D-04 2.64D-04 8.79D-04 103.2
2.44D-04 8.13D-04
d= 0,ls=0.0,diis 4 -996.6855842828 -4.34D-04 6.09D-05 3.86D-05 105.8
5.64D-05 3.25D-05
d= 0,ls=0.0,diis 5 -996.6856030870 -1.88D-05 2.96D-05 3.72D-06 108.4
2.57D-05 3.62D-06
d= 0,ls=0.0,diis 6 -996.6856049466 -1.86D-06 9.22D-06 5.13D-07 111.0
9.39D-06 4.53D-07
d= 0,ls=0.0,diis 7 -996.6856052039 -2.57D-07 4.46D-06 6.65D-08 113.6
4.16D-06 5.70D-08
Total DFT energy = -996.685605203856
One electron energy = -1713.917998279399
Coulomb energy = 612.869175119950
Exchange-Corr. energy = -67.137913178466
Nuclear repulsion energy = 171.501131134059
Numeric. integr. density = 46.999998823178
Total iterative time = 17.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007434D+02
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007114D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411802 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.973675D+00
MO Center= 6.0D-01, -9.1D-01, -5.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562911 2 C s 29 0.462377 2 C s
14 -0.034723 1 C s 41 0.030796 2 C s
Vector 4 Occ=1.000000D+00 E=-9.955798D+00
MO Center= -5.7D-01, -8.9D-01, 5.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563206 1 C s 2 0.462061 1 C s
Vector 5 Occ=1.000000D+00 E=-9.235316D+00
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609879 3 Cl s 57 0.496339 3 Cl s
56 -0.326383 3 Cl s 55 -0.121767 3 Cl s
59 0.063096 3 Cl s 76 0.050590 3 Cl s
14 -0.038479 1 C s 60 -0.030007 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.203870D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609920 5 Cl s 102 0.496297 5 Cl s
101 -0.326376 5 Cl s 100 -0.121764 5 Cl s
104 0.063170 5 Cl s 121 0.041472 5 Cl s
105 -0.029902 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.062034D+00
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.923653 3 Cl py 61 0.605748 3 Cl px
63 -0.544953 3 Cl pz 65 0.249187 3 Cl py
64 0.163428 3 Cl px 66 -0.147023 3 Cl pz
68 0.041014 3 Cl py 67 0.026867 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.052073D+00
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.934581 3 Cl px 62 -0.761941 3 Cl py
63 -0.252563 3 Cl pz 64 0.252063 3 Cl px
65 -0.205496 3 Cl py 66 -0.068119 3 Cl pz
67 0.041183 3 Cl px 68 -0.033595 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.050375D+00
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.075623 3 Cl pz 61 0.526539 3 Cl px
62 0.289302 3 Cl py 66 0.290088 3 Cl pz
64 0.142004 3 Cl px 65 0.078023 3 Cl py
69 0.047332 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.031629D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.967736 5 Cl py 106 -0.752899 5 Cl px
110 0.261086 5 Cl py 109 -0.203125 5 Cl px
108 0.116529 5 Cl pz 113 0.043065 5 Cl py
112 -0.033498 5 Cl px 111 0.031439 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.019330D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071916 5 Cl pz 106 0.535096 5 Cl px
111 0.289092 5 Cl pz 107 0.287231 5 Cl py
109 0.144313 5 Cl px 110 0.077465 5 Cl py
114 0.047220 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.018731D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.815069 5 Cl px 107 0.705885 5 Cl py
108 -0.596028 5 Cl pz 109 0.219821 5 Cl px
110 0.190373 5 Cl py 111 -0.160746 5 Cl pz
112 0.035875 5 Cl px 113 0.031082 5 Cl py
114 -0.026237 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.500540D-01
MO Center= 8.2D-01, -1.5D-01, -3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.468215 3 Cl s 60 0.420696 3 Cl s
58 -0.308796 3 Cl s 14 0.253912 1 C s
33 0.253905 2 C s 76 -0.198779 3 Cl s
104 0.170372 5 Cl s 57 -0.166264 3 Cl s
6 0.160054 1 C s 105 0.152554 5 Cl s
Vector 14 Occ=1.000000D+00 E=-8.054811D-01
MO Center= -7.4D-01, 8.2D-02, 3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.474462 5 Cl s 105 0.437620 5 Cl s
103 -0.314573 5 Cl s 59 -0.276289 3 Cl s
60 -0.242564 3 Cl s 6 0.208770 1 C s
58 0.180161 3 Cl s 102 -0.170443 5 Cl s
41 0.152961 2 C s 121 -0.151953 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.857712D-01
MO Center= -1.9D-01, -5.3D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.312120 5 Cl s 105 -0.307741 5 Cl s
6 0.299453 1 C s 33 0.297851 2 C s
59 -0.226841 3 Cl s 60 -0.222834 3 Cl s
103 0.202170 5 Cl s 37 0.171327 2 C s
10 0.164489 1 C s 58 0.145219 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.227255D-01
MO Center= 2.6D-01, -3.9D-01, -2.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.273932 3 Cl s 33 0.267748 2 C s
41 -0.268920 2 C s 14 0.239141 1 C s
37 0.227195 2 C s 59 -0.221524 3 Cl s
6 -0.215331 1 C s 10 -0.184224 1 C s
71 -0.176598 3 Cl py 105 0.161669 5 Cl s
Vector 17 Occ=1.000000D+00 E=-4.477378D-01
MO Center= 1.4D-01, -3.1D-01, 1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.253580 3 Cl py 7 0.196602 1 C px
34 -0.197119 2 C px 116 0.195260 5 Cl py
62 -0.167093 3 Cl py 60 0.153180 3 Cl s
3 0.141334 1 C px 30 -0.134934 2 C px
91 -0.128078 4 H s 107 -0.126698 5 Cl py
Vector 18 Occ=1.000000D+00 E=-4.394211D-01
MO Center= -7.8D-01, -3.5D-01, 4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.317583 2 C s 14 -0.274526 1 C s
115 0.244370 5 Cl px 8 0.230348 1 C py
116 -0.205590 5 Cl py 105 -0.193542 5 Cl s
37 -0.168086 2 C s 106 -0.159981 5 Cl px
4 0.155724 1 C py 91 -0.149014 4 H s
Vector 19 Occ=1.000000D+00 E=-3.727037D-01
MO Center= 5.9D-01, -2.5D-01, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.331038 3 Cl pz 63 -0.204129 3 Cl pz
36 0.188027 2 C pz 75 0.166444 3 Cl pz
70 0.163515 3 Cl px 117 0.158289 5 Cl pz
69 0.149792 3 Cl pz 9 0.142377 1 C pz
32 0.117019 2 C pz 40 0.114274 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.481351D-01
MO Center= 1.0D+00, -1.4D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.414946 1 C s 41 -0.404417 2 C s
70 0.398567 3 Cl px 61 -0.249005 3 Cl px
71 -0.249819 3 Cl py 73 0.217837 3 Cl px
37 0.190976 2 C s 67 0.186344 3 Cl px
62 0.151871 3 Cl py 74 -0.145671 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.233567D-01
MO Center= -4.9D-01, 2.1D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371862 5 Cl pz 72 -0.285131 3 Cl pz
108 -0.229747 5 Cl pz 120 0.211260 5 Cl pz
115 0.187122 5 Cl px 63 0.176144 3 Cl pz
114 0.169832 5 Cl pz 75 -0.164876 3 Cl pz
70 -0.139913 3 Cl px 69 -0.132313 3 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.893795D-01
MO Center= -1.5D+00, 3.4D-01, 6.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.481495 2 C s 14 0.445910 1 C s
115 0.356134 5 Cl px 116 0.327878 5 Cl py
117 -0.267937 5 Cl pz 118 0.230235 5 Cl px
106 -0.218666 5 Cl px 119 0.206381 5 Cl py
107 -0.204792 5 Cl py 120 -0.171660 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.387489D-01
MO Center= -1.1D-01, -2.7D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.281722 5 Cl pz 72 0.244573 3 Cl pz
36 -0.210025 2 C pz 120 0.196348 5 Cl pz
9 -0.187047 1 C pz 40 -0.177530 2 C pz
75 0.176825 3 Cl pz 108 -0.170008 5 Cl pz
13 -0.152795 1 C pz 63 -0.146341 3 Cl pz
Vector 24 Occ=1.000000D+00 E=-2.319162D-01
MO Center= 7.2D-01, -6.0D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.308671 3 Cl py 37 -0.302033 2 C s
35 0.282182 2 C py 39 0.243522 2 C py
74 -0.229910 3 Cl py 62 0.185918 3 Cl py
31 0.183253 2 C py 41 -0.182402 2 C s
33 -0.177853 2 C s 34 -0.170165 2 C px
Vector 25 Occ=0.000000D+00 E=-5.379955D-02
MO Center= -1.2D-02, -6.8D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.463737 1 C pz 44 -0.445498 2 C pz
40 -0.404019 2 C pz 13 0.397961 1 C pz
36 -0.272207 2 C pz 9 0.263900 1 C pz
15 0.222195 1 C px 42 -0.211035 2 C px
38 -0.196840 2 C px 11 0.195598 1 C px
Vector 26 Occ=0.000000D+00 E=-3.705828D-02
MO Center= 3.7D-01, 2.0D-01, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.349777 2 C s 76 -1.828960 3 Cl s
121 -1.151897 5 Cl s 14 0.660001 1 C s
78 0.550645 3 Cl py 37 0.546579 2 C s
43 0.470660 2 C py 16 0.466614 1 C py
77 0.455829 3 Cl px 15 -0.440487 1 C px
Vector 27 Occ=0.000000D+00 E=-1.350367D-02
MO Center= -8.9D-01, -1.8D+00, 9.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.578067 4 H s 14 -1.378286 1 C s
16 0.812610 1 C py 10 -0.794755 1 C s
15 0.709328 1 C px 17 -0.576654 1 C pz
92 0.562983 4 H s 76 -0.458156 3 Cl s
121 0.430910 5 Cl s 41 -0.385058 2 C s
Vector 28 Occ=0.000000D+00 E= 4.980944D-03
MO Center= -1.5D-01, 1.9D-01, 2.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.539596 1 C s 41 -7.149573 2 C s
121 -3.503101 5 Cl s 16 2.444316 1 C py
76 1.981390 3 Cl s 43 -1.491297 2 C py
42 1.317787 2 C px 123 1.106636 5 Cl py
93 1.063834 4 H s 17 -0.957089 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.096806D-02
MO Center= 9.3D-01, -2.0D-03, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.026495 1 C s 76 -4.232521 3 Cl s
42 2.933341 2 C px 121 2.458743 5 Cl s
16 -2.273926 1 C py 43 2.198132 2 C py
44 -2.054261 2 C pz 93 -1.695273 4 H s
15 1.650039 1 C px 78 1.296253 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.226028D-02
MO Center= -1.8D-01, -7.2D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.175899 2 C s 14 -6.722695 1 C s
15 -3.343335 1 C px 42 -2.265567 2 C px
17 1.638953 1 C pz 121 -1.264967 5 Cl s
93 -1.013081 4 H s 44 0.929229 2 C pz
123 0.823335 5 Cl py 43 0.795930 2 C py
Vector 31 Occ=0.000000D+00 E= 4.678493D-02
MO Center= 1.2D-01, -3.1D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.476419 3 Cl pz 17 0.361143 1 C pz
124 0.349833 5 Cl pz 75 -0.258133 3 Cl pz
77 0.248613 3 Cl px 44 0.237854 2 C pz
120 -0.221534 5 Cl pz 122 0.180168 5 Cl px
15 0.173376 1 C px 13 -0.154972 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.133518D-02
MO Center= 4.1D-02, 1.2D-01, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.035836 2 C s 14 -1.710414 1 C s
121 -1.415140 5 Cl s 16 1.167389 1 C py
15 -1.055494 1 C px 42 -0.980553 2 C px
78 -0.937874 3 Cl py 77 0.844915 3 Cl px
76 -0.765062 3 Cl s 122 -0.646847 5 Cl px
Vector 33 Occ=0.000000D+00 E= 7.809001D-02
MO Center= -1.8D-01, 1.3D-01, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.217494 1 C s 76 -2.572583 3 Cl s
43 1.588046 2 C py 93 -1.496498 4 H s
16 -1.464656 1 C py 42 1.113683 2 C px
44 -0.896251 2 C pz 92 -0.868740 4 H s
122 0.686614 5 Cl px 73 0.493536 3 Cl px
Vector 34 Occ=0.000000D+00 E= 7.812673D-02
MO Center= 2.8D-01, -3.2D-02, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.971475 3 Cl pz 17 -0.777270 1 C pz
14 -0.739354 1 C s 77 0.604176 3 Cl px
76 0.536866 3 Cl s 44 0.522461 2 C pz
124 -0.520424 5 Cl pz 122 -0.444169 5 Cl px
15 -0.427108 1 C px 75 -0.306462 3 Cl pz
Vector 35 Occ=0.000000D+00 E= 8.440368D-02
MO Center= -5.0D-01, -5.4D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -11.706130 2 C s 14 10.994645 1 C s
76 4.881722 3 Cl s 43 -3.608841 2 C py
16 2.217356 1 C py 121 -1.997905 5 Cl s
93 -1.730133 4 H s 10 -1.221587 1 C s
123 1.174292 5 Cl py 77 -1.072659 3 Cl px
Vector 36 Occ=0.000000D+00 E= 8.842267D-02
MO Center= -4.7D-01, -2.5D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.358434 5 Cl pz 44 -0.990207 2 C pz
79 0.924241 3 Cl pz 17 -0.804928 1 C pz
122 0.669425 5 Cl px 77 0.469263 3 Cl px
42 -0.426469 2 C px 120 -0.387891 5 Cl pz
15 -0.338256 1 C px 123 0.339693 5 Cl py
Vector 37 Occ=0.000000D+00 E= 9.949613D-02
MO Center= -5.7D-02, -8.4D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.073844 1 C s 41 -8.456527 2 C s
15 4.103667 1 C px 121 -3.563962 5 Cl s
16 3.431815 1 C py 93 3.356860 4 H s
17 -2.959645 1 C pz 122 -1.591974 5 Cl px
77 1.069788 3 Cl px 124 0.698365 5 Cl pz
Vector 38 Occ=0.000000D+00 E= 1.093426D-01
MO Center= -3.4D-01, 3.2D-01, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.964841 1 C s 41 -5.229559 2 C s
42 3.062420 2 C px 15 2.842512 1 C px
121 2.515835 5 Cl s 123 -1.741698 5 Cl py
78 1.708106 3 Cl py 93 -1.613266 4 H s
44 -1.559958 2 C pz 76 -1.433745 3 Cl s
Vector 39 Occ=0.000000D+00 E= 1.121988D-01
MO Center= -1.9D-01, -1.5D+00, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.175776 2 C s 16 -8.226865 1 C py
14 -7.365780 1 C s 121 6.595046 5 Cl s
43 5.880862 2 C py 93 -4.857297 4 H s
76 -4.651541 3 Cl s 17 1.962381 1 C pz
42 -1.232176 2 C px 44 -0.955366 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.317765D-01
MO Center= 6.8D-02, -6.6D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.789483 2 C pz 17 3.567660 1 C pz
42 -1.846108 2 C px 15 1.761631 1 C px
79 1.766622 3 Cl pz 124 -1.508688 5 Cl pz
43 -0.980170 2 C py 16 0.896184 1 C py
77 0.879069 3 Cl px 122 -0.751134 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.373883D-01
MO Center= -4.4D-01, -1.2D+00, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.507555 2 C s 93 -6.559544 4 H s
15 -5.959585 1 C px 14 -5.185797 1 C s
17 3.489404 1 C pz 42 -3.481026 2 C px
44 2.179859 2 C pz 16 -1.829069 1 C py
76 1.660652 3 Cl s 43 -1.587416 2 C py
Vector 42 Occ=0.000000D+00 E= 1.546647D-01
MO Center= 2.4D-01, -4.7D-01, 3.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.579074 1 C s 76 -15.193070 3 Cl s
42 10.666997 2 C px 41 -7.216210 2 C s
44 -6.800234 2 C pz 121 -5.907422 5 Cl s
43 5.666699 2 C py 78 3.243085 3 Cl py
15 2.439521 1 C px 16 -2.200794 1 C py
Vector 43 Occ=0.000000D+00 E= 1.655960D-01
MO Center= 1.0D-02, -1.2D+00, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -69.764294 2 C s 14 67.189018 1 C s
15 17.016511 1 C px 42 16.948231 2 C px
17 -8.583116 1 C pz 44 -8.453536 2 C pz
77 -1.828578 3 Cl px 76 1.561859 3 Cl s
122 -1.274828 5 Cl px 93 0.967628 4 H s
Vector 44 Occ=0.000000D+00 E= 2.146979D-01
MO Center= -4.6D-02, -1.0D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.387195 3 Cl s 121 -24.302273 5 Cl s
16 15.020317 1 C py 41 -14.770693 2 C s
43 -14.402692 2 C py 14 9.904648 1 C s
42 -9.194042 2 C px 15 -8.716713 1 C px
44 8.423661 2 C pz 123 5.219550 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.183896D-01
MO Center= -4.2D-01, -1.0D+00, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 31.540173 2 C s 14 -27.742394 1 C s
121 -12.293848 5 Cl s 16 11.870419 1 C py
15 -9.572316 1 C px 42 -8.894938 2 C px
44 5.627564 2 C pz 93 5.355499 4 H s
92 4.627414 4 H s 43 -4.230624 2 C py
Vector 46 Occ=0.000000D+00 E= 2.716023D-01
MO Center= 9.8D-02, -3.4D-01, 4.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.466220 2 C s 14 35.090012 1 C s
15 8.817032 1 C px 42 8.637945 2 C px
17 -5.708359 1 C pz 10 -5.597528 1 C s
121 -4.902278 5 Cl s 16 4.723341 1 C py
37 4.677225 2 C s 44 -3.757657 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.287065D-01
MO Center= 1.3D-01, -9.8D-03, -6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.721175 2 C s 14 -0.640900 1 C s
87 0.323870 3 Cl d 0 88 0.295520 3 Cl d 1
133 -0.253452 5 Cl d 1 51 0.221131 2 C d -1
76 -0.220345 3 Cl s 121 0.218392 5 Cl s
134 0.202001 5 Cl d 2 89 -0.200050 3 Cl d 2
Vector 48 Occ=0.000000D+00 E= 3.319500D-01
MO Center= 6.3D-02, -2.0D-01, 2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.740956 1 C s 16 -5.095031 1 C py
42 4.433772 2 C px 76 -4.401487 3 Cl s
41 -4.030108 2 C s 93 -3.586465 4 H s
43 3.049365 2 C py 44 -3.041669 2 C pz
92 -2.580931 4 H s 121 1.796787 5 Cl s
Vector 49 Occ=0.000000D+00 E= 3.544669D-01
MO Center= 7.2D-01, 2.1D-01, -4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.534036 3 Cl d -1 79 -0.481002 3 Cl pz
75 0.431875 3 Cl pz 44 0.390900 2 C pz
120 0.320163 5 Cl pz 14 -0.318096 1 C s
124 -0.316970 5 Cl pz 41 0.276209 2 C s
131 0.266680 5 Cl d -1 77 -0.251301 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.572483D-01
MO Center= 1.0D-01, 2.3D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -3.015120 2 C s 14 2.936699 1 C s
42 1.802429 2 C px 77 -1.214579 3 Cl px
118 -1.082302 5 Cl px 73 1.059408 3 Cl px
122 0.958856 5 Cl px 37 0.937055 2 C s
119 0.881629 5 Cl py 44 -0.783220 2 C pz
Vector 51 Occ=0.000000D+00 E= 3.750564D-01
MO Center= 5.2D-01, 3.0D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.601264 2 C s 76 -4.988532 3 Cl s
14 -3.371628 1 C s 43 2.369688 2 C py
92 1.308731 4 H s 74 1.288286 3 Cl py
123 -0.931952 5 Cl py 93 0.916980 4 H s
44 -0.861745 2 C pz 15 0.835223 1 C px
Vector 52 Occ=0.000000D+00 E= 3.850454D-01
MO Center= -1.0D-01, 2.2D-01, -1.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.246937 1 C s 41 -1.112913 2 C s
75 0.819346 3 Cl pz 121 -0.750298 5 Cl s
76 0.674174 3 Cl s 79 -0.599790 3 Cl pz
16 0.469636 1 C py 132 -0.437228 5 Cl d 0
43 -0.407535 2 C py 78 -0.394214 3 Cl py
Vector 53 Occ=0.000000D+00 E= 3.851812D-01
MO Center= -9.1D-02, 2.3D-01, -1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.789870 1 C s 41 -6.046004 2 C s
121 -3.748765 5 Cl s 76 3.362107 3 Cl s
16 2.168118 1 C py 43 -2.061231 2 C py
37 1.764408 2 C s 11 -1.265386 1 C px
78 -1.108806 3 Cl py 119 1.056085 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.003937D-01
MO Center= -4.9D-01, 4.1D-01, 1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.856887 3 Cl pz 75 -0.842571 3 Cl pz
17 0.811875 1 C pz 44 -0.796535 2 C pz
124 -0.661598 5 Cl pz 120 0.562457 5 Cl pz
42 -0.454368 2 C px 73 -0.431696 3 Cl px
131 0.426631 5 Cl d -1 77 0.423435 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.062892D-01
MO Center= -5.5D-01, 4.6D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.282713 3 Cl s 41 -3.694752 2 C s
10 3.301888 1 C s 121 -3.184232 5 Cl s
14 3.112868 1 C s 37 -2.430861 2 C s
43 -2.398495 2 C py 119 2.167865 5 Cl py
92 -1.594185 4 H s 42 -1.507507 2 C px
Vector 56 Occ=0.000000D+00 E= 4.176835D-01
MO Center= -1.5D-01, 3.0D-01, -8.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.350305 5 Cl pz 75 1.146820 3 Cl pz
124 -0.879730 5 Cl pz 118 0.657919 5 Cl px
117 -0.624974 5 Cl pz 79 -0.618758 3 Cl pz
73 0.573671 3 Cl px 72 -0.559079 3 Cl pz
122 -0.431945 5 Cl px 119 0.371498 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.202948D-01
MO Center= -2.7D-01, -1.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.637624 2 C s 76 -1.333350 3 Cl s
73 1.304592 3 Cl px 118 -1.117019 5 Cl px
11 -0.887065 1 C px 10 -0.771461 1 C s
39 0.729241 2 C py 92 -0.660174 4 H s
15 0.656161 1 C px 41 0.653957 2 C s
Vector 58 Occ=0.000000D+00 E= 4.524239D-01
MO Center= -9.3D-03, -3.0D-01, 8.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.837646 2 C s 76 -5.676680 3 Cl s
14 -3.939053 1 C s 16 -3.791456 1 C py
43 2.675324 2 C py 37 2.314666 2 C s
93 -2.313511 4 H s 121 1.864133 5 Cl s
74 1.686668 3 Cl py 17 1.638890 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.662601D-01
MO Center= -2.3D-01, 1.2D-01, 8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.310452 5 Cl pz 75 -0.992356 3 Cl pz
124 -0.871209 5 Cl pz 118 0.656757 5 Cl px
117 -0.597865 5 Cl pz 79 0.566592 3 Cl pz
73 -0.499976 3 Cl px 72 0.455347 3 Cl pz
122 -0.436045 5 Cl px 119 0.350655 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.853977D-01
MO Center= -1.2D-01, 2.3D-01, -7.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.623322 1 C s 41 -6.941521 2 C s
76 -5.706545 3 Cl s 42 4.836584 2 C px
121 4.073351 5 Cl s 15 3.717438 1 C px
16 -3.698211 1 C py 44 -3.073269 2 C pz
43 2.407046 2 C py 78 1.869767 3 Cl py
Vector 61 Occ=0.000000D+00 E= 4.934654D-01
MO Center= -1.7D-01, -1.1D+00, 3.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.988333 1 C pz 17 -0.794710 1 C pz
75 -0.611086 3 Cl pz 9 -0.537096 1 C pz
40 0.538559 2 C pz 79 0.523307 3 Cl pz
11 0.509756 1 C px 124 0.509131 5 Cl pz
15 -0.462521 1 C px 120 -0.361283 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.090381D-01
MO Center= -3.7D-01, -1.2D+00, 5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.294104 1 C s 41 -9.896858 2 C s
121 8.605529 5 Cl s 16 -8.539459 1 C py
76 -6.227552 3 Cl s 43 5.518689 2 C py
42 5.354648 2 C px 92 -5.175438 4 H s
15 4.856044 1 C px 44 -4.170908 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.378848D-01
MO Center= 4.8D-01, -1.2D+00, 8.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.481362 1 C s 41 -12.497852 2 C s
121 -4.623886 5 Cl s 16 3.939492 1 C py
10 3.827860 1 C s 38 3.740557 2 C px
92 3.452155 4 H s 15 2.982917 1 C px
42 2.979467 2 C px 93 2.689673 4 H s
Vector 64 Occ=0.000000D+00 E= 5.675527D-01
MO Center= 1.1D-01, -4.5D-01, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.527913 3 Cl s 121 -9.505410 5 Cl s
41 -7.543625 2 C s 16 5.532996 1 C py
10 -4.755647 1 C s 43 -4.586420 2 C py
11 -4.498007 1 C px 14 4.146595 1 C s
38 -3.721291 2 C px 37 3.580945 2 C s
Vector 65 Occ=0.000000D+00 E= 5.759867D-01
MO Center= 2.3D-01, -1.1D+00, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.836688 2 C pz 44 -1.804143 2 C pz
17 1.452292 1 C pz 13 -1.120785 1 C pz
38 0.968361 2 C px 79 0.952854 3 Cl pz
42 -0.922682 2 C px 75 -0.909858 3 Cl pz
15 0.687207 1 C px 36 -0.589223 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.906734D-01
MO Center= -6.2D-01, -1.1D+00, 6.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.173712 2 C s 10 -3.272947 1 C s
14 -2.773922 1 C s 37 -2.780704 2 C s
92 2.736176 4 H s 42 -2.236800 2 C px
93 -1.991954 4 H s 11 1.927701 1 C px
12 1.684150 1 C py 91 1.649054 4 H s
Vector 67 Occ=0.000000D+00 E= 6.341466D-01
MO Center= -2.0D-01, -5.3D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.280982 1 C pz 41 1.233187 2 C s
14 -1.049557 1 C s 11 0.892326 1 C px
120 -0.762275 5 Cl pz 17 -0.728231 1 C pz
40 -0.650580 2 C pz 44 0.602825 2 C pz
15 -0.593553 1 C px 124 0.538733 5 Cl pz
Vector 68 Occ=0.000000D+00 E= 6.389784D-01
MO Center= 9.5D-02, -2.3D-01, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.239359 2 C s 14 -7.598469 1 C s
76 -3.455606 3 Cl s 10 3.219146 1 C s
37 -2.380826 2 C s 38 2.320145 2 C px
121 1.848238 5 Cl s 11 1.453928 1 C px
40 -1.335547 2 C pz 43 1.282524 2 C py
Vector 69 Occ=0.000000D+00 E= 6.904401D-01
MO Center= -6.4D-01, -2.9D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.115334 5 Cl s 16 -4.734925 1 C py
41 -3.744064 2 C s 15 3.705496 1 C px
10 2.645672 1 C s 43 2.382060 2 C py
14 -2.165801 1 C s 76 -2.109409 3 Cl s
92 -1.937412 4 H s 12 -1.779958 1 C py
Vector 70 Occ=0.000000D+00 E= 7.268943D-01
MO Center= -7.1D-02, -5.3D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.780197 2 C s 14 -12.885314 1 C s
76 -8.670437 3 Cl s 121 4.703100 5 Cl s
10 3.378061 1 C s 43 3.363822 2 C py
12 -2.845260 1 C py 37 -2.193127 2 C s
91 -2.139586 4 H s 16 -1.684350 1 C py
Vector 71 Occ=0.000000D+00 E= 7.508432D-01
MO Center= 1.8D-01, -4.7D-01, 3.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.995258 1 C s 41 -15.396381 2 C s
37 9.936411 2 C s 10 -9.663694 1 C s
42 7.536467 2 C px 76 -7.289371 3 Cl s
15 6.127671 1 C px 38 -4.680405 2 C px
44 -4.609728 2 C pz 11 -4.155305 1 C px
Vector 72 Occ=0.000000D+00 E= 7.807306D-01
MO Center= 8.7D-02, -6.9D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 22.858117 2 C s 14 -20.479942 1 C s
10 9.022882 1 C s 37 -6.802033 2 C s
15 -6.263586 1 C px 42 -5.458120 2 C px
38 2.985562 2 C px 17 2.929157 1 C pz
44 2.834002 2 C pz 11 2.561954 1 C px
Vector 73 Occ=0.000000D+00 E= 8.336671D-01
MO Center= -2.1D-01, -6.5D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.114801 1 C s 41 -14.031492 2 C s
37 8.921768 2 C s 10 -6.395642 1 C s
121 -3.761084 5 Cl s 42 3.484299 2 C px
11 -3.278808 1 C px 15 3.046127 1 C px
16 2.928566 1 C py 12 -2.374348 1 C py
Vector 74 Occ=0.000000D+00 E= 8.567710D-01
MO Center= 2.0D-01, -7.7D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.094532 2 C pz 75 -0.734894 3 Cl pz
13 -0.597198 1 C pz 14 0.599298 1 C s
41 -0.540168 2 C s 99 0.538999 4 H pz
44 -0.523935 2 C pz 11 -0.460243 1 C px
87 -0.448764 3 Cl d 0 38 0.443263 2 C px
Vector 75 Occ=0.000000D+00 E= 8.780610D-01
MO Center= -6.0D-01, -8.9D-01, 5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.459110 1 C pz 40 -0.843534 2 C pz
99 -0.823513 4 H pz 11 0.733366 1 C px
120 -0.646317 5 Cl pz 17 -0.479043 1 C pz
53 -0.432008 2 C d 1 38 -0.413451 2 C px
97 -0.413315 4 H px 131 0.414207 5 Cl d -1
Vector 76 Occ=0.000000D+00 E= 9.744375D-01
MO Center= -6.1D-01, -6.1D-01, 4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.077048 5 Cl s 14 -2.697846 1 C s
76 -2.417141 3 Cl s 37 -2.359018 2 C s
11 2.177427 1 C px 16 -1.820388 1 C py
12 -1.558970 1 C py 10 1.409830 1 C s
60 1.262862 3 Cl s 104 1.265639 5 Cl s
Vector 77 Occ=0.000000D+00 E= 1.080410D+00
MO Center= 1.2D+00, 3.5D-02, -5.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.621232 3 Cl s 60 -5.176773 3 Cl s
14 -4.756489 1 C s 37 3.239639 2 C s
42 -3.041107 2 C px 43 -2.836031 2 C py
59 2.650530 3 Cl s 16 2.461858 1 C py
44 2.273673 2 C pz 121 -2.092513 5 Cl s
Vector 78 Occ=0.000000D+00 E= 1.125002D+00
MO Center= -3.6D-01, -9.4D-01, 4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.313847 1 C d 0 40 1.036690 2 C pz
99 -0.961597 4 H pz 24 -0.801495 1 C d -1
13 -0.782307 1 C pz 23 -0.730898 1 C d -2
53 0.684520 2 C d 1 26 0.628939 1 C d 1
51 0.600977 2 C d -1 38 0.581108 2 C px
Vector 79 Occ=0.000000D+00 E= 1.135419D+00
MO Center= -1.1D+00, -1.4D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.529974 2 C s 11 -5.132920 1 C px
105 -5.024669 5 Cl s 41 -4.717709 2 C s
121 4.384426 5 Cl s 10 -3.489001 1 C s
15 2.700472 1 C px 12 2.198612 1 C py
104 2.163173 5 Cl s 13 1.934202 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.201985D+00
MO Center= 2.8D-01, -9.1D-01, 9.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.885736 1 C s 14 -9.979868 1 C s
37 -8.495761 2 C s 41 7.371873 2 C s
38 6.413592 2 C px 11 4.843187 1 C px
60 -3.370523 3 Cl s 40 -3.292004 2 C pz
42 -3.084050 2 C px 13 -2.755732 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.209732D+00
MO Center= 8.1D-02, -8.0D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.276070 2 C d 0 10 1.249900 1 C s
14 -1.061322 1 C s 40 -1.024680 2 C pz
11 0.932460 1 C px 24 -0.896246 1 C d -1
37 -0.884411 2 C s 53 -0.865575 2 C d 1
26 -0.842617 1 C d 1 41 0.801465 2 C s
Vector 82 Occ=0.000000D+00 E= 1.250002D+00
MO Center= -3.7D-01, -8.2D-01, 4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.753669 2 C s 14 6.989969 1 C s
10 -6.433349 1 C s 41 -6.058535 2 C s
60 -3.127597 3 Cl s 92 -2.946030 4 H s
12 -2.913408 1 C py 105 2.766647 5 Cl s
39 2.639650 2 C py 16 -2.135473 1 C py
Vector 83 Occ=0.000000D+00 E= 1.305484D+00
MO Center= -3.7D-01, -7.3D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.670883 1 C s 105 -2.604612 5 Cl s
16 -2.432471 1 C py 37 2.411837 2 C s
121 2.268212 5 Cl s 41 -2.226662 2 C s
10 1.852895 1 C s 33 -1.751590 2 C s
92 -1.657971 4 H s 6 -1.595247 1 C s
Vector 84 Occ=0.000000D+00 E= 1.422643D+00
MO Center= -7.2D-01, -1.4D+00, 7.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.436765 1 C s 14 -5.467247 1 C s
37 -4.935752 2 C s 91 -4.915011 4 H s
41 3.760432 2 C s 121 3.553977 5 Cl s
92 -3.514178 4 H s 98 -2.679521 4 H py
16 -2.531825 1 C py 12 -2.090855 1 C py
Vector 85 Occ=0.000000D+00 E= 1.436403D+00
MO Center= -5.8D-02, -7.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.799383 2 C s 37 4.399095 2 C s
10 -2.927002 1 C s 14 2.738396 1 C s
11 -2.700362 1 C px 38 -2.624572 2 C px
27 -1.827768 1 C d 2 40 1.579369 2 C pz
76 1.487535 3 Cl s 54 1.479264 2 C d 2
Vector 86 Occ=0.000000D+00 E= 1.661302D+00
MO Center= 2.1D-01, -9.0D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.276814 1 C s 41 -10.829864 2 C s
37 9.572764 2 C s 10 -6.131351 1 C s
42 3.481542 2 C px 23 3.379906 1 C d -2
60 -3.270339 3 Cl s 15 2.934315 1 C px
50 2.743022 2 C d -2 44 -2.013597 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141736D+00
MO Center= 4.3D-01, 3.0D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.478832 3 Cl pz 69 1.362340 3 Cl pz
117 -1.060613 5 Cl pz 114 0.998390 5 Cl pz
75 0.859810 3 Cl pz 70 -0.743885 3 Cl px
67 0.683174 3 Cl px 120 0.593197 5 Cl pz
63 -0.534497 3 Cl pz 115 -0.531471 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.186058D+00
MO Center= 8.0D-01, 3.4D-01, -4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.662582 2 C s 14 -2.099116 1 C s
37 -1.624622 2 C s 71 -1.454128 3 Cl py
10 1.313052 1 C s 70 1.244788 3 Cl px
68 1.201743 3 Cl py 67 -1.174482 3 Cl px
38 0.879621 2 C px 73 -0.820051 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.201570D+00
MO Center= -4.4D-01, 4.6D-01, 9.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.509437 5 Cl pz 114 -1.358989 5 Cl pz
72 -1.119572 3 Cl pz 69 0.984889 3 Cl pz
120 -0.916130 5 Cl pz 115 0.747091 5 Cl px
75 0.684552 3 Cl pz 112 -0.673035 5 Cl px
70 -0.556870 3 Cl px 108 0.528133 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.213341D+00
MO Center= -1.9D-01, 3.6D-01, -2.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.822357 1 C s 41 -1.772743 2 C s
76 -1.247646 3 Cl s 91 -1.224393 4 H s
15 1.207964 1 C px 115 -1.093677 5 Cl px
42 1.059888 2 C px 112 0.945323 5 Cl px
116 -0.889199 5 Cl py 37 0.871158 2 C s
Vector 91 Occ=0.000000D+00 E= 2.239226D+00
MO Center= 1.2D+00, 2.2D-01, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.671512 3 Cl d -1 83 0.538506 3 Cl d 1
84 -0.468264 3 Cl d 2 86 -0.450908 3 Cl d -1
88 -0.352615 3 Cl d 1 89 0.308909 3 Cl d 2
117 -0.291435 5 Cl pz 114 0.259707 5 Cl pz
127 -0.253642 5 Cl d 0 82 0.236398 3 Cl d 0
Vector 92 Occ=0.000000D+00 E= 2.250651D+00
MO Center= 7.5D-02, 3.2D-01, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.887291 5 Cl py 113 -0.798147 5 Cl py
76 0.677786 3 Cl s 42 -0.598844 2 C px
91 0.569044 4 H s 119 -0.526417 5 Cl py
70 0.505928 3 Cl px 82 0.466093 3 Cl d 0
71 0.446009 3 Cl py 83 -0.425733 3 Cl d 1
Vector 93 Occ=0.000000D+00 E= 2.274332D+00
MO Center= -1.2D+00, 4.1D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.757485 5 Cl d 0 132 -0.504056 5 Cl d 0
125 -0.404375 5 Cl d -2 128 0.398037 5 Cl d 1
126 -0.356030 5 Cl d -1 130 0.269732 5 Cl d -2
133 -0.263235 5 Cl d 1 72 0.258113 3 Cl pz
44 -0.242664 2 C pz 131 0.239779 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303345D+00
MO Center= -4.1D-01, 2.9D-01, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -7.269982 2 C s 14 6.702780 1 C s
15 1.602656 1 C px 42 1.446136 2 C px
37 1.146334 2 C s 71 1.083867 3 Cl py
17 -0.986632 1 C pz 10 -0.799730 1 C s
116 -0.791528 5 Cl py 76 0.780422 3 Cl s
Vector 95 Occ=0.000000D+00 E= 2.311875D+00
MO Center= -4.2D-01, 4.4D-01, 9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.083019 5 Cl s 41 -1.585810 2 C s
16 -1.561616 1 C py 115 -1.102428 5 Cl px
112 0.916459 5 Cl px 76 0.897059 3 Cl s
71 0.817629 3 Cl py 93 -0.769541 4 H s
116 0.682584 5 Cl py 92 -0.677738 4 H s
Vector 96 Occ=0.000000D+00 E= 2.368152D+00
MO Center= 2.9D-01, 3.0D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.612361 3 Cl d 0 87 -0.537539 3 Cl d 0
126 -0.489178 5 Cl d -1 131 0.399362 5 Cl d -1
81 -0.391460 3 Cl d -1 80 -0.360825 3 Cl d -2
86 0.346981 3 Cl d -1 128 -0.340841 5 Cl d 1
85 0.317830 3 Cl d -2 129 0.315334 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.415742D+00
MO Center= 7.2D-01, 1.9D-01, -4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.029136 3 Cl s 10 -2.230456 1 C s
121 -2.140364 5 Cl s 37 1.837068 2 C s
16 1.715994 1 C py 14 -1.653370 1 C s
43 -1.660338 2 C py 42 -1.507591 2 C px
44 1.218682 2 C pz 15 -1.130499 1 C px
Vector 98 Occ=0.000000D+00 E= 2.416327D+00
MO Center= -2.8D-01, 3.4D-01, 8.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.884889 3 Cl s 126 0.632840 5 Cl d -1
121 -0.626047 5 Cl s 10 -0.621618 1 C s
131 -0.580417 5 Cl d -1 82 0.533802 3 Cl d 0
16 0.525938 1 C py 87 -0.521165 3 Cl d 0
37 0.516376 2 C s 43 -0.502423 2 C py
Vector 99 Occ=0.000000D+00 E= 2.427961D+00
MO Center= 2.1D-01, 2.9D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.229589 2 C s 14 -5.354955 1 C s
76 -4.552174 3 Cl s 121 4.360772 5 Cl s
37 -3.321523 2 C s 10 2.782675 1 C s
16 -2.651449 1 C py 43 2.265868 2 C py
116 1.110891 5 Cl py 115 -1.074524 5 Cl px
Vector 100 Occ=0.000000D+00 E= 2.448249D+00
MO Center= -9.1D-01, 2.2D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.537452 1 C s 37 -3.343736 2 C s
14 -2.311579 1 C s 11 1.790575 1 C px
38 1.544898 2 C px 91 -1.523751 4 H s
76 1.439016 3 Cl s 16 1.292151 1 C py
42 -0.997215 2 C px 13 -0.862685 1 C pz
Vector 101 Occ=0.000000D+00 E= 2.548162D+00
MO Center= -3.3D-01, -3.7D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.659958 1 C s 41 -4.353425 2 C s
91 2.344589 4 H s 12 1.939256 1 C py
37 1.706073 2 C s 60 -1.507565 3 Cl s
105 -1.459180 5 Cl s 71 0.879229 3 Cl py
121 -0.872910 5 Cl s 42 0.856994 2 C px
Vector 102 Occ=0.000000D+00 E= 2.587215D+00
MO Center= 8.9D-02, -8.7D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.017918 2 C pz 9 0.888797 1 C pz
32 -0.838533 2 C pz 5 -0.740070 1 C pz
34 0.502645 2 C px 40 -0.495656 2 C pz
7 0.439083 1 C px 30 -0.416517 2 C px
3 -0.374456 1 C px 72 -0.330792 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.721332D+00
MO Center= 1.8D-01, -9.4D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.192539 1 C s 41 -6.830976 2 C s
10 -4.113164 1 C s 91 3.711607 4 H s
60 2.351801 3 Cl s 39 -1.785138 2 C py
12 1.700066 1 C py 38 -1.562427 2 C px
42 1.440184 2 C px 40 1.261743 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.738025D+00
MO Center= -4.9D-01, -2.2D-01, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.067726 1 C s 41 -6.549166 2 C s
10 -6.293907 1 C s 37 4.944111 2 C s
105 3.165356 5 Cl s 60 -3.023698 3 Cl s
116 -2.109699 5 Cl py 42 1.951838 2 C px
91 1.808803 4 H s 71 1.498713 3 Cl py
Vector 105 Occ=0.000000D+00 E= 2.763125D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.244687 1 C pz 36 -1.134416 2 C pz
5 -0.852225 1 C pz 32 0.757926 2 C pz
7 0.621872 1 C px 34 -0.567060 2 C px
17 0.508102 1 C pz 44 -0.470395 2 C pz
13 -0.459105 1 C pz 40 0.436118 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.924591D+00
MO Center= -3.6D-02, -8.5D-01, 2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.069394 2 C s 41 -4.434256 2 C s
14 3.537925 1 C s 10 -3.375146 1 C s
91 -1.684038 4 H s 12 -1.651210 1 C py
11 -1.338741 1 C px 15 1.343681 1 C px
60 -1.344720 3 Cl s 38 -1.143706 2 C px
Vector 107 Occ=0.000000D+00 E= 2.961964D+00
MO Center= 7.5D-02, -9.2D-01, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.561660 1 C d 0 48 -0.522427 2 C d 1
47 -0.391717 2 C d 0 41 0.389535 2 C s
52 0.371983 2 C d 0 53 0.370258 2 C d 1
21 0.354298 1 C d 1 49 0.332646 2 C d 2
25 -0.326822 1 C d 0 46 -0.316493 2 C d -1
Vector 108 Occ=0.000000D+00 E= 2.966748D+00
MO Center= 1.5D-01, -8.5D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.475660 2 C s 14 -4.212799 1 C s
37 -3.478564 2 C s 10 2.732950 1 C s
15 -1.673505 1 C px 11 1.270494 1 C px
42 -1.275798 2 C px 60 1.272198 3 Cl s
35 -1.181838 2 C py 17 0.862529 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.094995D+00
MO Center= -1.3D-01, -8.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.126393 2 C s 14 -4.620067 1 C s
37 -3.367521 2 C s 10 2.758810 1 C s
91 -1.802143 4 H s 8 -1.010353 1 C py
42 -0.966951 2 C px 60 0.968444 3 Cl s
76 -0.933129 3 Cl s 15 -0.885506 1 C px
Vector 110 Occ=0.000000D+00 E= 3.100066D+00
MO Center= 2.6D-02, -9.3D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.578890 1 C d -1 46 0.580583 2 C d -1
47 -0.444264 2 C d 0 45 0.361881 2 C d -2
24 -0.323873 1 C d -1 22 -0.295631 1 C d 2
52 0.280614 2 C d 0 21 0.276514 1 C d 1
51 -0.270378 2 C d -1 18 0.233983 1 C d -2
Vector 111 Occ=0.000000D+00 E= 3.223302D+00
MO Center= -3.8D-01, -8.5D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.127497 5 Cl s 37 2.069697 2 C s
8 1.701558 1 C py 11 -1.509904 1 C px
116 1.347800 5 Cl py 41 -1.302262 2 C s
7 -1.119987 1 C px 23 -1.122631 1 C d -2
115 -1.023553 5 Cl px 34 -1.011467 2 C px
Vector 112 Occ=0.000000D+00 E= 3.289133D+00
MO Center= -4.4D-03, -9.7D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.952008 2 C s 60 -1.547300 3 Cl s
10 -1.372757 1 C s 92 -1.279350 4 H s
14 1.263286 1 C s 16 -1.087331 1 C py
8 -1.072135 1 C py 105 1.038293 5 Cl s
12 -1.029614 1 C py 39 1.009110 2 C py
Vector 113 Occ=0.000000D+00 E= 3.304670D+00
MO Center= 2.1D-01, -7.3D-01, 9.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.242369 1 C s 14 -3.802461 1 C s
41 2.341702 2 C s 91 -2.030897 4 H s
60 -1.841481 3 Cl s 34 1.542192 2 C px
105 -1.257382 5 Cl s 71 1.021994 3 Cl py
36 -0.941512 2 C pz 30 -0.916084 2 C px
Vector 114 Occ=0.000000D+00 E= 3.308011D+00
MO Center= -2.8D-02, -9.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.665257 1 C d -1 46 -0.621550 2 C d -1
19 0.608107 1 C d -1 51 0.507018 2 C d -1
50 0.382007 2 C d -2 9 0.370288 1 C pz
52 -0.358209 2 C d 0 13 -0.331627 1 C pz
18 0.332973 1 C d -2 23 -0.325851 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.368568D+00
MO Center= -2.9D-02, -9.2D-01, 2.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.504992 1 C s 37 -6.446526 2 C s
14 -6.067151 1 C s 41 5.496943 2 C s
38 2.745706 2 C px 11 2.220843 1 C px
42 -1.712095 2 C px 7 1.395337 1 C px
15 -1.303822 1 C px 13 -1.276377 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.538106D+00
MO Center= -1.9D-01, -8.5D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.293785 2 C s 14 -4.640358 1 C s
37 -2.874362 2 C s 38 2.797682 2 C px
11 2.658527 1 C px 10 2.406527 1 C s
60 -2.376071 3 Cl s 91 2.235908 4 H s
7 2.090323 1 C px 27 1.883180 1 C d 2
Vector 117 Occ=0.000000D+00 E= 3.559193D+00
MO Center= 4.2D-03, -9.2D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.692904 1 C pz 40 -0.641904 2 C pz
52 -0.614447 2 C d 0 47 0.597114 2 C d 0
20 0.509341 1 C d 0 21 0.508536 1 C d 1
25 -0.507380 1 C d 0 26 -0.506804 1 C d 1
53 -0.490152 2 C d 1 48 0.487035 2 C d 1
Vector 118 Occ=0.000000D+00 E= 3.730291D+00
MO Center= -9.2D-02, -9.4D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.205943 2 C s 14 -2.873520 1 C s
121 2.047569 5 Cl s 23 -2.030193 1 C d -2
50 -1.408577 2 C d -2 76 -1.398129 3 Cl s
16 -1.251028 1 C py 12 -1.159897 1 C py
39 1.148697 2 C py 37 -1.121562 2 C s
Vector 119 Occ=0.000000D+00 E= 3.840061D+00
MO Center= -8.8D-01, -1.7D+00, 8.9D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.019668 4 H pz 99 -0.849755 4 H pz
94 0.512224 4 H px 97 -0.427701 4 H px
13 0.360567 1 C pz 19 0.324458 1 C d -1
24 -0.305409 1 C d -1 20 -0.294761 1 C d 0
25 0.282024 1 C d 0 95 0.274575 4 H py
Vector 120 Occ=0.000000D+00 E= 3.954490D+00
MO Center= -8.8D-01, -1.7D+00, 9.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.422592 1 C s 11 2.336714 1 C px
37 -2.187350 2 C s 38 1.556280 2 C px
121 1.150937 5 Cl s 94 1.070860 4 H px
97 -1.028559 4 H px 12 -0.990315 1 C py
13 -0.907864 1 C pz 40 -0.888514 2 C pz
Vector 121 Occ=0.000000D+00 E= 4.332924D+00
MO Center= -2.2D-01, -1.0D+00, 3.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.751933 1 C s 7 -1.363985 1 C px
37 -1.361938 2 C s 34 -1.270614 2 C px
91 -1.206441 4 H s 121 1.106657 5 Cl s
60 1.048110 3 Cl s 105 -0.988552 5 Cl s
92 -0.955709 4 H s 76 -0.929109 3 Cl s
Vector 122 Occ=0.000000D+00 E= 4.808684D+00
MO Center= -6.0D-01, -1.4D+00, 6.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.733081 1 C s 92 -1.348449 4 H s
7 1.250955 1 C px 16 -1.219656 1 C py
34 1.137242 2 C px 41 1.049359 2 C s
60 -1.018846 3 Cl s 14 -0.966308 1 C s
121 0.969583 5 Cl s 95 0.949491 4 H py
Vector 123 Occ=0.000000D+00 E= 9.581523D+00
MO Center= 5.3D-01, 3.1D-01, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.628044 3 Cl s 14 2.364044 1 C s
57 -2.197642 3 Cl s 76 -2.138422 3 Cl s
103 1.823344 5 Cl s 59 -1.709909 3 Cl s
102 -1.527721 5 Cl s 60 1.499456 3 Cl s
104 -1.189449 5 Cl s 121 -1.077994 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.684936D+00
MO Center= -5.7D-01, 4.0D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.653167 5 Cl s 76 2.248238 3 Cl s
121 -2.239397 5 Cl s 102 -2.204697 5 Cl s
58 -1.853171 3 Cl s 104 -1.757155 5 Cl s
57 1.536118 3 Cl s 105 1.415017 5 Cl s
14 -1.290136 1 C s 15 -1.259686 1 C px
Vector 125 Occ=0.000000D+00 E= 2.315474D+01
MO Center= 9.9D-02, -9.0D-01, 1.9D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.666343 2 C s 28 1.543569 2 C s
2 -1.409142 1 C s 14 -1.313226 1 C s
1 1.306235 1 C s 41 1.147329 2 C s
33 0.530583 2 C s 91 -0.521921 4 H s
42 -0.500026 2 C px 37 -0.429173 2 C s
Vector 126 Occ=0.000000D+00 E= 2.379410D+01
MO Center= -8.3D-02, -8.9D-01, 2.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.717842 1 C s 1 -1.553275 1 C s
29 -1.455940 2 C s 28 1.316023 2 C s
6 -0.686882 1 C s 33 0.572595 2 C s
10 -0.488051 1 C s 34 -0.457108 2 C px
14 -0.450960 1 C s 7 -0.413035 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558028D+01
MO Center= 4.8D-02, 3.6D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.164685 3 Cl pz 63 2.143611 3 Cl pz
111 2.067462 5 Cl pz 108 2.046731 5 Cl pz
69 -1.522047 3 Cl pz 114 -1.449937 5 Cl pz
64 1.082767 3 Cl px 61 1.072229 3 Cl px
109 1.033753 5 Cl px 106 1.023391 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569919D+01
MO Center= -5.1D-02, 3.6D-01, -7.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.948108 3 Cl pz 111 -1.946782 5 Cl pz
63 1.931340 3 Cl pz 108 -1.929448 5 Cl pz
64 1.429047 3 Cl px 61 1.416679 3 Cl px
69 -1.383674 3 Cl pz 114 1.378742 5 Cl pz
109 -1.289250 5 Cl px 106 -1.277712 5 Cl px
Vector 129 Occ=0.000000D+00 E= 2.570040D+01
MO Center= 7.5D-01, 2.9D-01, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.289656 3 Cl py 62 2.270186 3 Cl py
64 -1.709658 3 Cl px 61 -1.694738 3 Cl px
68 -1.630134 3 Cl py 111 -1.255623 5 Cl pz
108 -1.244336 5 Cl pz 67 1.209736 3 Cl px
41 -1.019088 2 C s 71 0.911843 3 Cl py
Vector 130 Occ=0.000000D+00 E= 2.584197D+01
MO Center= -8.3D-01, 4.3D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.618112 1 C s 41 -2.446767 2 C s
109 -1.936058 5 Cl px 106 -1.921396 5 Cl px
110 -1.785599 5 Cl py 107 -1.772222 5 Cl py
111 1.450256 5 Cl pz 108 1.439313 5 Cl pz
112 1.386506 5 Cl px 113 1.282313 5 Cl py
Vector 131 Occ=0.000000D+00 E= 2.666003D+01
MO Center= -2.3D-01, 3.5D-01, 2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.050872 5 Cl py 110 2.050170 5 Cl py
106 -1.673213 5 Cl px 109 -1.672950 5 Cl px
113 -1.575216 5 Cl py 62 1.462748 3 Cl py
65 1.461390 3 Cl py 61 1.431114 3 Cl px
64 1.430301 3 Cl px 112 1.281266 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.721729D+01
MO Center= 1.9D-01, 3.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -3.008393 2 C s 14 2.785571 1 C s
37 2.603336 2 C s 10 -2.230056 1 C s
60 -1.919674 3 Cl s 107 -1.817731 5 Cl py
110 -1.808097 5 Cl py 62 1.719350 3 Cl py
65 1.709323 3 Cl py 61 1.678106 3 Cl px
Vector 133 Occ=0.000000D+00 E= 2.148791D+02
MO Center= 5.2D-01, 3.1D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.572193 3 Cl s 55 -1.263602 3 Cl s
57 -1.194946 3 Cl s 101 1.100248 5 Cl s
100 -0.884413 5 Cl s 102 -0.835357 5 Cl s
58 0.818822 3 Cl s 103 0.571241 5 Cl s
14 0.524641 1 C s 76 -0.483827 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149922D+02
MO Center= -5.6D-01, 4.1D-01, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.572950 5 Cl s 100 -1.263764 5 Cl s
102 -1.198893 5 Cl s 56 -1.101193 3 Cl s
55 0.884615 3 Cl s 57 0.840241 3 Cl s
103 0.826490 5 Cl s 58 -0.580552 3 Cl s
76 0.522229 3 Cl s 121 -0.521398 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007423D+02
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653730 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007108D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653729 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.960685D+00
MO Center= 5.9D-01, -9.1D-01, -5.5D-02, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.561343 2 C s 29 0.460771 2 C s
1 0.048471 1 C s 2 0.040284 1 C s
14 -0.032069 1 C s 41 0.028721 2 C s
Vector 4 Occ=1.000000D+00 E=-9.956119D+00
MO Center= -5.6D-01, -8.9D-01, 5.2D-01, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.561152 1 C s 2 0.460487 1 C s
28 -0.048722 2 C s 29 -0.039511 2 C s
Vector 5 Occ=1.000000D+00 E=-9.234266D+00
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610086 3 Cl s 57 0.496238 3 Cl s
56 -0.326371 3 Cl s 55 -0.121764 3 Cl s
59 0.062845 3 Cl s 76 0.050329 3 Cl s
14 -0.038188 1 C s 60 -0.029832 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.203311D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610032 5 Cl s 102 0.496244 5 Cl s
101 -0.326370 5 Cl s 100 -0.121763 5 Cl s
104 0.063036 5 Cl s 121 0.041371 5 Cl s
105 -0.029823 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.060772D+00
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.835184 3 Cl py 61 0.703604 3 Cl px
63 -0.569709 3 Cl pz 65 0.225330 3 Cl py
64 0.189827 3 Cl px 66 -0.153704 3 Cl pz
68 0.037045 3 Cl py 67 0.031193 3 Cl px
69 -0.025262 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.049786D+00
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.884928 3 Cl px 62 -0.844825 3 Cl py
64 0.238673 3 Cl px 65 -0.227858 3 Cl py
63 -0.145568 3 Cl pz 66 -0.039261 3 Cl pz
67 0.038906 3 Cl px 68 -0.037173 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.049628D+00
MO Center= 1.6D+00, 2.2D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.082613 3 Cl pz 61 0.489453 3 Cl px
62 0.326149 3 Cl py 66 0.291985 3 Cl pz
64 0.132007 3 Cl px 65 0.087964 3 Cl py
69 0.047614 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.030032D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.983681 5 Cl py 106 -0.734238 5 Cl px
110 0.265390 5 Cl py 109 -0.198094 5 Cl px
108 0.101950 5 Cl pz 113 0.043701 5 Cl py
112 -0.032610 5 Cl px 111 0.027506 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.019093D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.070508 5 Cl pz 106 0.536657 5 Cl px
107 0.289622 5 Cl py 111 0.288719 5 Cl pz
109 0.144738 5 Cl px 110 0.078112 5 Cl py
114 0.047150 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.018309D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.830981 5 Cl px 107 0.682561 5 Cl py
108 -0.601244 5 Cl pz 109 0.224118 5 Cl px
110 0.184086 5 Cl py 111 -0.162157 5 Cl pz
112 0.036563 5 Cl px 113 0.030041 5 Cl py
114 -0.026457 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.414759D-01
MO Center= 7.7D-01, -1.2D-01, -3.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.466030 3 Cl s 60 0.425013 3 Cl s
58 -0.308168 3 Cl s 14 0.243506 1 C s
33 0.229324 2 C s 76 -0.187866 3 Cl s
104 0.188547 5 Cl s 105 0.169077 5 Cl s
57 -0.166716 3 Cl s 6 0.162685 1 C s
Vector 14 Occ=1.000000D+00 E=-8.019327D-01
MO Center= -6.9D-01, 8.1D-02, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.467894 5 Cl s 105 0.429937 5 Cl s
103 -0.310174 5 Cl s 59 -0.287639 3 Cl s
60 -0.254573 3 Cl s 6 0.206424 1 C s
58 0.188100 3 Cl s 41 0.168568 2 C s
102 -0.168541 5 Cl s 14 -0.147692 1 C s
Vector 15 Occ=1.000000D+00 E=-6.751011D-01
MO Center= -2.7D-01, -5.4D-01, 2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.318140 1 C s 104 -0.315729 5 Cl s
105 -0.314331 5 Cl s 33 0.273796 2 C s
59 -0.204242 3 Cl s 103 0.204164 5 Cl s
60 -0.202219 3 Cl s 10 0.189728 1 C s
37 0.144592 2 C s 58 0.130782 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.138143D-01
MO Center= 2.3D-01, -4.2D-01, -4.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.272575 3 Cl s 41 0.269579 2 C s
33 -0.260370 2 C s 14 -0.242079 1 C s
37 -0.220492 2 C s 59 0.219689 3 Cl s
6 0.194568 1 C s 10 0.173812 1 C s
91 0.165500 4 H s 71 0.162992 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.404590D-01
MO Center= 4.3D-02, -1.7D-01, 2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.232086 3 Cl py 116 0.231584 5 Cl py
7 0.200040 1 C px 34 -0.173984 2 C px
60 0.156989 3 Cl s 62 -0.152979 3 Cl py
107 -0.148682 5 Cl py 105 0.145331 5 Cl s
3 0.141080 1 C px 70 0.139358 3 Cl px
Vector 18 Occ=1.000000D+00 E=-4.269863D-01
MO Center= -7.6D-01, -3.8D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.296654 2 C s 14 -0.259411 1 C s
115 0.247173 5 Cl px 8 0.238239 1 C py
116 -0.181972 5 Cl py 105 -0.173106 5 Cl s
91 -0.165092 4 H s 4 0.161500 1 C py
106 -0.161564 5 Cl px 37 -0.145361 2 C s
Vector 19 Occ=1.000000D+00 E=-3.669694D-01
MO Center= 5.1D-01, -2.1D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.329960 3 Cl pz 63 -0.203141 3 Cl pz
117 0.177177 5 Cl pz 75 0.169546 3 Cl pz
36 0.167613 2 C pz 70 0.163095 3 Cl px
9 0.149495 1 C pz 69 0.149025 3 Cl pz
108 -0.108758 5 Cl pz 32 0.106531 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.336207D-01
MO Center= 1.3D+00, -1.8D-02, -6.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.503651 1 C s 41 -0.490334 2 C s
70 0.413945 3 Cl px 71 -0.301019 3 Cl py
61 -0.254980 3 Cl px 73 0.236337 3 Cl px
37 0.190179 2 C s 67 0.190530 3 Cl px
62 0.187964 3 Cl py 74 -0.179420 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.223935D-01
MO Center= -3.9D-01, 2.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.362033 5 Cl pz 72 -0.299408 3 Cl pz
108 -0.223808 5 Cl pz 120 0.206279 5 Cl pz
63 0.184743 3 Cl pz 115 0.182259 5 Cl px
75 -0.173413 3 Cl pz 114 0.165459 5 Cl pz
70 -0.145500 3 Cl px 69 -0.138511 3 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.872288D-01
MO Center= -1.5D+00, 3.4D-01, 6.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.492094 2 C s 14 0.461389 1 C s
115 0.359952 5 Cl px 116 0.322857 5 Cl py
117 -0.268505 5 Cl pz 118 0.233801 5 Cl px
106 -0.221178 5 Cl px 119 0.205207 5 Cl py
107 -0.201412 5 Cl py 120 -0.173141 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.323991D-01
MO Center= -2.3D-01, -2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.288272 5 Cl pz 72 0.224220 3 Cl pz
9 -0.208945 1 C pz 120 0.205911 5 Cl pz
36 -0.190940 2 C pz 13 -0.179032 1 C pz
108 -0.174153 5 Cl pz 75 0.162485 3 Cl pz
40 -0.160439 2 C pz 115 0.145308 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.635759D-01
MO Center= 5.7D-01, -7.5D-01, -8.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.370594 2 C s 121 0.334640 5 Cl s
76 -0.303076 3 Cl s 71 0.262321 3 Cl py
35 -0.259947 2 C py 16 -0.255478 1 C py
39 -0.251352 2 C py 74 0.222909 3 Cl py
38 0.186062 2 C px 42 0.183244 2 C px
Vector 25 Occ=0.000000D+00 E=-4.237145D-02
MO Center= 8.7D-02, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.492664 1 C pz 44 -0.487586 2 C pz
40 -0.426421 2 C pz 13 0.386909 1 C pz
36 -0.277559 2 C pz 9 0.249709 1 C pz
15 0.232305 1 C px 42 -0.228080 2 C px
38 -0.207550 2 C px 11 0.187810 1 C px
Vector 26 Occ=0.000000D+00 E=-2.839686D-02
MO Center= 3.2D-01, 2.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.329753 2 C s 76 -1.907401 3 Cl s
121 -1.319237 5 Cl s 14 0.901326 1 C s
16 0.602606 1 C py 78 0.591918 3 Cl py
37 0.560044 2 C s 77 0.493844 3 Cl px
123 0.485831 5 Cl py 42 0.481191 2 C px
Vector 27 Occ=0.000000D+00 E=-9.676129D-03
MO Center= -1.1D+00, -1.8D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.635635 4 H s 14 -1.677015 1 C s
16 0.764448 1 C py 10 -0.753354 1 C s
15 0.662138 1 C px 92 0.578722 4 H s
17 -0.538615 1 C pz 121 0.455119 5 Cl s
76 -0.373936 3 Cl s 41 -0.344497 2 C s
Vector 28 Occ=0.000000D+00 E= 1.074290D-02
MO Center= -1.1D-01, 3.1D-01, -2.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.701078 1 C s 41 -7.280971 2 C s
121 -3.461343 5 Cl s 16 2.354250 1 C py
76 1.997945 3 Cl s 43 -1.378178 2 C py
42 1.305315 2 C px 123 1.127493 5 Cl py
93 1.003258 4 H s 122 -0.969608 5 Cl px
Vector 29 Occ=0.000000D+00 E= 2.505503D-02
MO Center= 1.1D+00, 6.5D-02, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.249807 1 C s 76 -4.042076 3 Cl s
42 2.694430 2 C px 121 2.531597 5 Cl s
16 -2.191240 1 C py 43 2.187533 2 C py
44 -1.932663 2 C pz 15 1.579692 1 C px
93 -1.489212 4 H s 78 1.210894 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.906752D-02
MO Center= -8.9D-02, -7.9D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.915018 2 C s 14 -8.683296 1 C s
15 -4.044119 1 C px 42 -2.920606 2 C px
17 1.947698 1 C pz 93 -1.405980 4 H s
44 1.386399 2 C pz 121 -1.314432 5 Cl s
123 0.842665 5 Cl py 119 -0.410470 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.821754D-02
MO Center= 4.6D-03, -2.6D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.505251 3 Cl pz 17 0.435317 1 C pz
124 0.375489 5 Cl pz 77 0.259903 3 Cl px
75 -0.254123 3 Cl pz 120 -0.237940 5 Cl pz
15 0.210983 1 C px 122 0.191722 5 Cl px
13 -0.155360 1 C pz 78 0.139364 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.453742D-02
MO Center= -2.0D-01, 1.4D-01, 6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.755183 2 C s 14 -1.810205 1 C s
121 -1.814103 5 Cl s 16 1.662820 1 C py
42 -1.264766 2 C px 15 -1.232191 1 C px
78 -0.945591 3 Cl py 122 -0.798967 5 Cl px
77 0.756801 3 Cl px 44 0.631386 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.901840D-02
MO Center= 4.4D-01, -5.8D-02, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.102416 3 Cl pz 17 -0.770009 1 C pz
77 0.543150 3 Cl px 124 -0.512986 5 Cl pz
75 -0.395586 3 Cl pz 15 -0.352737 1 C px
78 0.293100 3 Cl py 44 0.274888 2 C pz
120 0.258178 5 Cl pz 122 -0.258758 5 Cl px
Vector 34 Occ=0.000000D+00 E= 8.006830D-02
MO Center= -2.9D-01, 1.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.605790 1 C s 76 -2.528423 3 Cl s
43 1.463621 2 C py 93 -1.432416 4 H s
16 -1.126093 1 C py 42 1.047684 2 C px
44 -0.920534 2 C pz 92 -0.872055 4 H s
122 0.689873 5 Cl px 73 0.532071 3 Cl px
Vector 35 Occ=0.000000D+00 E= 9.079033D-02
MO Center= -5.5D-01, -3.5D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -14.241092 2 C s 14 13.217186 1 C s
76 4.544078 3 Cl s 43 -3.106539 2 C py
15 1.790872 1 C px 93 -1.645711 4 H s
16 1.581277 1 C py 17 -1.489239 1 C pz
121 -1.403213 5 Cl s 42 1.319577 2 C px
Vector 36 Occ=0.000000D+00 E= 9.127863D-02
MO Center= -7.3D-01, -2.5D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.556404 2 C s 124 -1.468964 5 Cl pz
14 1.444959 1 C s 17 0.835583 1 C pz
122 -0.769232 5 Cl px 44 0.764573 2 C pz
15 0.668982 1 C px 79 -0.647240 3 Cl pz
76 0.555001 3 Cl s 42 0.480944 2 C px
Vector 37 Occ=0.000000D+00 E= 1.025757D-01
MO Center= -2.1D-02, -8.8D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.043006 1 C s 41 -9.806566 2 C s
15 4.199413 1 C px 16 4.107240 1 C py
121 -4.113770 5 Cl s 93 3.874995 4 H s
17 -3.188432 1 C pz 122 -1.599399 5 Cl px
43 -1.066395 2 C py 77 1.043110 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.128028D-01
MO Center= -8.2D-01, -2.1D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.308892 1 C s 121 5.196459 5 Cl s
16 -4.647440 1 C py 15 3.897637 1 C px
41 -3.541001 2 C s 93 -3.270165 4 H s
76 -3.118098 3 Cl s 42 2.883002 2 C px
43 2.610177 2 C py 44 -2.140090 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.188791D-01
MO Center= 5.4D-01, -1.2D+00, 3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.024597 2 C s 14 -13.364623 1 C s
16 -6.611965 1 C py 43 5.559398 2 C py
76 -4.364693 3 Cl s 121 3.964246 5 Cl s
42 -3.626386 2 C px 93 -3.637997 4 H s
17 2.911351 1 C pz 15 -2.287419 1 C px
Vector 40 Occ=0.000000D+00 E= 1.361907D-01
MO Center= 2.5D-01, -7.2D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.852329 2 C pz 17 3.519430 1 C pz
42 -1.887177 2 C px 79 1.809794 3 Cl pz
15 1.705776 1 C px 124 -1.424487 5 Cl pz
43 -1.003341 2 C py 77 0.904800 3 Cl px
16 0.871673 1 C py 122 -0.704808 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.402442D-01
MO Center= -4.5D-01, -1.2D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.578161 4 H s 41 -5.504219 2 C s
15 4.168703 1 C px 14 -2.667489 1 C s
17 -2.610277 1 C pz 16 1.998966 1 C py
43 1.386159 2 C py 92 1.337722 4 H s
42 1.178992 2 C px 121 1.032293 5 Cl s
Vector 42 Occ=0.000000D+00 E= 1.604037D-01
MO Center= 3.0D-01, -4.9D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.390157 1 C s 76 -14.580833 3 Cl s
41 -11.540619 2 C s 42 11.501120 2 C px
44 -7.086665 2 C pz 121 -6.845502 5 Cl s
43 5.172700 2 C py 15 3.325967 1 C px
78 3.224527 3 Cl py 123 2.273761 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.742645D-01
MO Center= 1.5D-01, -1.3D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.875344 2 C s 14 64.866490 1 C s
15 16.830150 1 C px 42 16.272190 2 C px
17 -8.466449 1 C pz 44 -8.155615 2 C pz
76 2.244134 3 Cl s 77 -1.857964 3 Cl px
93 1.368166 4 H s 122 -1.211893 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.170030D-01
MO Center= -6.5D-02, -1.8D-01, 8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.687794 3 Cl s 121 -24.870980 5 Cl s
16 15.785034 1 C py 43 -14.821684 2 C py
41 -11.878225 2 C s 42 -10.151916 2 C px
15 -9.551520 1 C px 44 9.017337 2 C pz
14 6.753728 1 C s 123 5.308093 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.225211D-01
MO Center= -3.6D-01, -1.0D+00, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 32.377961 2 C s 14 -29.063876 1 C s
16 10.979131 1 C py 121 -10.592749 5 Cl s
15 -9.155864 1 C px 42 -8.634731 2 C px
44 5.320383 2 C pz 93 5.277145 4 H s
92 4.649046 4 H s 43 -3.565857 2 C py
Vector 46 Occ=0.000000D+00 E= 2.840472D-01
MO Center= -1.6D-01, -4.0D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -34.383402 2 C s 14 32.617496 1 C s
15 8.505006 1 C px 42 7.571033 2 C px
17 -5.821960 1 C pz 16 5.732537 1 C py
10 -5.636546 1 C s 121 -5.429377 5 Cl s
37 4.657339 2 C s 93 3.681798 4 H s
Vector 47 Occ=0.000000D+00 E= 3.343143D-01
MO Center= -9.8D-03, 1.0D-02, 3.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.606334 2 C s 14 -0.349285 1 C s
87 0.311399 3 Cl d 0 16 -0.307787 1 C py
76 -0.308595 3 Cl s 88 0.289670 3 Cl d 1
133 -0.260240 5 Cl d 1 121 0.248546 5 Cl s
134 0.219356 5 Cl d 2 131 -0.214806 5 Cl d -1
Vector 48 Occ=0.000000D+00 E= 3.388834D-01
MO Center= 2.6D-01, -6.7D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.304215 1 C s 41 -7.207937 2 C s
42 4.772127 2 C px 16 -4.147374 1 C py
76 -3.714356 3 Cl s 44 -3.068948 2 C pz
93 -3.040239 4 H s 43 2.509616 2 C py
92 -2.227892 4 H s 78 1.343501 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.600276D-01
MO Center= 6.1D-01, 2.2D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.519717 3 Cl d -1 79 -0.478462 3 Cl pz
75 0.445225 3 Cl pz 14 -0.361512 1 C s
44 0.347640 2 C pz 41 0.324055 2 C s
124 -0.325099 5 Cl pz 120 0.321402 5 Cl pz
131 0.274764 5 Cl d -1 89 -0.239915 3 Cl d 2
Vector 50 Occ=0.000000D+00 E= 3.643037D-01
MO Center= 3.6D-02, 2.2D-01, -7.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.310444 1 C s 41 -5.057625 2 C s
42 2.423605 2 C px 77 -1.283849 3 Cl px
44 -1.105014 2 C pz 118 -1.083338 5 Cl px
73 1.047320 3 Cl px 119 1.006257 5 Cl py
37 0.963498 2 C s 122 0.825594 5 Cl px
Vector 51 Occ=0.000000D+00 E= 3.800854D-01
MO Center= 4.8D-01, 3.4D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.303232 2 C s 76 -4.978760 3 Cl s
14 -3.908090 1 C s 43 2.339648 2 C py
74 1.307931 3 Cl py 92 1.215010 4 H s
123 -0.905650 5 Cl py 93 0.807811 4 H s
119 0.792004 5 Cl py 44 -0.746814 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.872001D-01
MO Center= -2.3D-02, 2.2D-01, -4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.759250 3 Cl pz 79 -0.584160 3 Cl pz
132 -0.405647 5 Cl d 0 73 0.332514 3 Cl px
120 -0.328590 5 Cl pz 88 -0.308933 3 Cl d 1
133 -0.298356 5 Cl d 1 72 -0.293680 3 Cl pz
87 -0.289951 3 Cl d 0 77 -0.278896 3 Cl px
Vector 53 Occ=0.000000D+00 E= 3.883510D-01
MO Center= -2.5D-01, 2.7D-01, 5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.407669 1 C s 41 -7.986741 2 C s
121 -4.131377 5 Cl s 76 4.104022 3 Cl s
16 2.427566 1 C py 43 -2.408347 2 C py
37 1.641379 2 C s 11 -1.295139 1 C px
119 1.248276 5 Cl py 78 -1.163674 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.035483D-01
MO Center= -2.3D-01, 3.9D-01, 1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.030951 3 Cl pz 79 -0.972233 3 Cl pz
44 0.796073 2 C pz 17 -0.769331 1 C pz
124 0.580474 5 Cl pz 73 0.513594 3 Cl px
77 -0.484746 3 Cl px 120 -0.452462 5 Cl pz
42 0.444291 2 C px 72 -0.406235 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.128530D-01
MO Center= -3.9D-01, 3.4D-01, 9.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.542382 3 Cl s 10 3.572391 1 C s
37 -2.638049 2 C s 121 -2.394652 5 Cl s
119 2.056768 5 Cl py 42 -1.948968 2 C px
43 -1.927625 2 C py 92 -1.741121 4 H s
15 -1.661801 1 C px 44 1.494227 2 C pz
Vector 56 Occ=0.000000D+00 E= 4.199039D-01
MO Center= -3.7D-01, 3.3D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.453646 5 Cl pz 75 1.003021 3 Cl pz
124 -0.968206 5 Cl pz 118 0.708423 5 Cl px
117 -0.668289 5 Cl pz 79 -0.500207 3 Cl pz
72 -0.496470 3 Cl pz 73 0.496443 3 Cl px
122 -0.475250 5 Cl px 119 0.408488 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.234584D-01
MO Center= -3.4D-01, -5.9D-02, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.407577 2 C s 14 1.239030 1 C s
73 1.201280 3 Cl px 118 -1.162136 5 Cl px
76 -0.871800 3 Cl s 15 0.806391 1 C px
11 -0.788461 1 C px 120 0.658189 5 Cl pz
10 -0.642746 1 C s 92 -0.601493 4 H s
Vector 58 Occ=0.000000D+00 E= 4.596916D-01
MO Center= 3.8D-02, -2.8D-01, 5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.041602 2 C s 76 -5.304432 3 Cl s
16 -3.095023 1 C py 37 2.851793 2 C s
14 -2.454604 1 C s 43 2.404152 2 C py
93 -1.858546 4 H s 74 1.762186 3 Cl py
17 1.309389 1 C pz 12 1.228591 1 C py
Vector 59 Occ=0.000000D+00 E= 4.687005D-01
MO Center= -8.3D-02, 1.2D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.227371 5 Cl pz 75 -1.068941 3 Cl pz
124 -0.811358 5 Cl pz 79 0.614116 3 Cl pz
118 0.612520 5 Cl px 117 -0.561393 5 Cl pz
73 -0.533760 3 Cl px 72 0.482289 3 Cl pz
122 -0.403509 5 Cl px 119 0.329942 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.941915D-01
MO Center= -3.7D-02, 2.6D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.695986 1 C s 41 -9.382965 2 C s
76 -6.968379 3 Cl s 42 5.943636 2 C px
15 4.631137 1 C px 121 4.529027 5 Cl s
16 -4.256348 1 C py 44 -3.800234 2 C pz
43 3.055102 2 C py 78 1.994181 3 Cl py
Vector 61 Occ=0.000000D+00 E= 4.981475D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.123063 1 C pz 17 -0.926371 1 C pz
15 -0.654318 1 C px 124 0.611374 5 Cl pz
11 0.587761 1 C px 9 -0.572509 1 C pz
14 -0.527757 1 C s 75 -0.480163 3 Cl pz
120 -0.473761 5 Cl pz 79 0.415753 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.168271D-01
MO Center= -6.6D-01, -1.2D+00, 6.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.846447 5 Cl s 14 9.409730 1 C s
16 -9.401919 1 C py 76 -6.202267 3 Cl s
41 -6.165699 2 C s 92 -5.705949 4 H s
43 5.648745 2 C py 42 4.615705 2 C px
15 4.040597 1 C px 44 -3.833227 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.643450D-01
MO Center= 4.5D-01, -9.6D-01, 2.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.948287 1 C s 76 -6.445566 3 Cl s
10 5.676270 1 C s 37 -5.452933 2 C s
38 5.430502 2 C px 41 -4.949492 2 C s
11 4.731121 1 C px 42 3.226917 2 C px
13 -2.655117 1 C pz 40 -2.658263 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.799940D-01
MO Center= 3.6D-01, -7.8D-01, 3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.507572 2 C s 76 -9.782638 3 Cl s
121 9.377302 5 Cl s 14 -8.206528 1 C s
16 -5.678601 1 C py 43 3.992269 2 C py
12 -3.125469 1 C py 10 2.947547 1 C s
11 2.575025 1 C px 39 2.430573 2 C py
Vector 65 Occ=0.000000D+00 E= 5.868326D-01
MO Center= 3.2D-01, -1.1D+00, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.862431 2 C pz 44 -1.788254 2 C pz
17 1.357525 1 C pz 13 -0.964438 1 C pz
38 0.954090 2 C px 79 0.950168 3 Cl pz
75 -0.912036 3 Cl pz 42 -0.906741 2 C px
15 0.626856 1 C px 36 -0.627799 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.966923D-01
MO Center= -5.7D-01, -1.1D+00, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.484662 2 C s 10 -4.647536 1 C s
14 -4.165291 1 C s 93 -2.527825 4 H s
92 1.995690 4 H s 42 -1.923362 2 C px
91 1.647501 4 H s 121 1.592165 5 Cl s
11 1.304280 1 C px 37 -1.306242 2 C s
Vector 67 Occ=0.000000D+00 E= 6.488609D-01
MO Center= -2.0D-01, -5.6D-01, 2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.386835 1 C pz 11 0.835629 1 C px
41 0.825273 2 C s 17 -0.797076 1 C pz
120 -0.788801 5 Cl pz 40 -0.782572 2 C pz
14 -0.719074 1 C s 44 0.700126 2 C pz
124 0.550772 5 Cl pz 15 -0.539584 1 C px
Vector 68 Occ=0.000000D+00 E= 6.548335D-01
MO Center= 5.8D-02, -3.1D-01, 5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.819505 2 C s 14 -6.526161 1 C s
76 -3.193112 3 Cl s 121 2.523794 5 Cl s
10 2.373057 1 C s 38 1.986062 2 C px
16 -1.630845 1 C py 37 -1.522051 2 C s
43 1.311683 2 C py 40 -1.201407 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.980892D-01
MO Center= -7.6D-01, -3.0D-01, 4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.353575 5 Cl s 16 -4.702031 1 C py
14 -4.409691 1 C s 10 3.752722 1 C s
15 3.435106 1 C px 76 -3.051061 3 Cl s
43 2.716111 2 C py 12 -2.005836 1 C py
38 1.893938 2 C px 123 -1.841542 5 Cl py
Vector 70 Occ=0.000000D+00 E= 7.353300D-01
MO Center= 9.9D-02, -5.2D-01, 9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.340743 2 C s 14 -11.735809 1 C s
76 -8.347611 3 Cl s 121 3.650330 5 Cl s
43 3.029010 2 C py 12 -2.735226 1 C py
10 2.654472 1 C s 91 -1.979771 4 H s
37 -1.912833 2 C s 77 1.476903 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.596597D-01
MO Center= 1.8D-01, -4.5D-01, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.332570 1 C s 41 -13.662119 2 C s
37 9.104754 2 C s 10 -8.583296 1 C s
76 -7.151967 3 Cl s 42 7.010953 2 C px
15 5.609922 1 C px 38 -4.329051 2 C px
44 -4.329093 2 C pz 11 -3.934307 1 C px
Vector 72 Occ=0.000000D+00 E= 8.008217D-01
MO Center= 7.4D-02, -7.8D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 23.228676 2 C s 14 -20.419861 1 C s
10 8.914842 1 C s 37 -6.768417 2 C s
15 -6.541125 1 C px 42 -5.630380 2 C px
121 -3.082178 5 Cl s 44 2.983413 2 C pz
17 2.963834 1 C pz 38 2.966468 2 C px
Vector 73 Occ=0.000000D+00 E= 8.394033D-01
MO Center= -1.6D-01, -6.7D-01, 2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.340143 1 C s 41 -16.739209 2 C s
37 9.604188 2 C s 10 -7.143674 1 C s
42 4.054506 2 C px 15 3.716040 1 C px
121 -3.559218 5 Cl s 11 -3.536281 1 C px
16 2.872995 1 C py 17 -2.658385 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.622002D-01
MO Center= 1.5D-01, -7.5D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.051698 2 C pz 14 0.708833 1 C s
75 -0.710727 3 Cl pz 41 -0.667858 2 C s
44 -0.508647 2 C pz 13 -0.505277 1 C pz
99 0.496183 4 H pz 24 0.461344 1 C d -1
26 0.435068 1 C d 1 87 -0.435292 3 Cl d 0
Vector 75 Occ=0.000000D+00 E= 8.872664D-01
MO Center= -5.7D-01, -9.4D-01, 5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.415258 1 C pz 99 -0.873373 4 H pz
40 -0.836503 2 C pz 11 0.717289 1 C px
120 -0.602026 5 Cl pz 17 -0.445060 1 C pz
97 -0.438546 4 H px 53 -0.414757 2 C d 1
38 -0.405461 2 C px 131 0.389299 5 Cl d -1
Vector 76 Occ=0.000000D+00 E= 9.856321D-01
MO Center= -6.0D-01, -6.1D-01, 4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.998473 5 Cl s 14 -2.893003 1 C s
37 -2.840479 2 C s 76 -2.762564 3 Cl s
11 2.346245 1 C px 10 2.024395 1 C s
16 -1.844799 1 C py 12 -1.409643 1 C py
60 1.378991 3 Cl s 104 1.249003 5 Cl s
Vector 77 Occ=0.000000D+00 E= 1.089941D+00
MO Center= 1.2D+00, 5.7D-02, -6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.465263 3 Cl s 14 -5.594742 1 C s
60 -5.307414 3 Cl s 42 -3.190321 2 C px
37 2.759178 2 C s 43 -2.756994 2 C py
59 2.664334 3 Cl s 16 2.334278 1 C py
44 2.328031 2 C pz 78 -1.903570 3 Cl py
Vector 78 Occ=0.000000D+00 E= 1.133851D+00
MO Center= -3.2D-01, -9.3D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.293908 1 C d 0 40 0.999449 2 C pz
99 -0.935093 4 H pz 13 -0.849598 1 C pz
24 -0.819377 1 C d -1 23 -0.704044 1 C d -2
53 0.693684 2 C d 1 38 0.637512 2 C px
51 0.633488 2 C d -1 26 0.626055 1 C d 1
Vector 79 Occ=0.000000D+00 E= 1.140331D+00
MO Center= -1.1D+00, -1.1D-01, 6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.446823 2 C s 11 -5.176723 1 C px
105 -5.163708 5 Cl s 41 -4.634088 2 C s
121 4.426152 5 Cl s 10 -3.366320 1 C s
15 2.714146 1 C px 12 2.291555 1 C py
104 2.208331 5 Cl s 13 1.905150 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.218729D+00
MO Center= 1.9D-01, -8.8D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.970951 1 C s 14 -7.448665 1 C s
37 -6.346208 2 C s 41 5.650616 2 C s
38 4.988525 2 C px 11 3.360934 1 C px
13 -2.580268 1 C pz 60 -2.556812 3 Cl s
42 -2.380605 2 C px 40 -2.102163 2 C pz
Vector 81 Occ=0.000000D+00 E= 1.220439D+00
MO Center= 1.8D-01, -8.5D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.467509 1 C s 14 -6.218844 1 C s
37 -5.267775 2 C s 41 4.740057 2 C s
38 3.699784 2 C px 11 3.354485 1 C px
40 -2.633379 2 C pz 60 -2.097812 3 Cl s
42 -1.805795 2 C px 15 -1.313223 1 C px
Vector 82 Occ=0.000000D+00 E= 1.261387D+00
MO Center= -4.2D-01, -8.4D-01, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.242473 2 C s 14 7.667744 1 C s
10 -7.136510 1 C s 41 -6.790915 2 C s
12 -3.006099 1 C py 92 -2.944493 4 H s
60 -2.860893 3 Cl s 105 2.827744 5 Cl s
39 2.531034 2 C py 16 -2.072757 1 C py
Vector 83 Occ=0.000000D+00 E= 1.320894D+00
MO Center= -3.5D-01, -7.8D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.484889 1 C s 41 -2.802699 2 C s
37 2.784590 2 C s 16 -2.614775 1 C py
121 2.335485 5 Cl s 105 -2.174677 5 Cl s
92 -1.939861 4 H s 33 -1.886405 2 C s
42 1.749529 2 C px 93 -1.508388 4 H s
Vector 84 Occ=0.000000D+00 E= 1.426339D+00
MO Center= -7.0D-01, -1.4D+00, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.530197 1 C s 14 -5.827053 1 C s
37 -5.082007 2 C s 91 -5.023094 4 H s
41 3.980506 2 C s 121 3.438746 5 Cl s
92 -3.383116 4 H s 98 -2.659075 4 H py
16 -2.373445 1 C py 12 -2.010506 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452870D+00
MO Center= 4.7D-02, -7.8D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.712355 2 C s 37 4.476594 2 C s
10 -3.037636 1 C s 14 2.769478 1 C s
38 -2.679072 2 C px 11 -2.633913 1 C px
27 -1.687906 1 C d 2 40 1.593772 2 C pz
76 1.561015 3 Cl s 54 1.540892 2 C d 2
Vector 86 Occ=0.000000D+00 E= 1.684894D+00
MO Center= 2.4D-01, -9.0D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.711945 1 C s 41 -10.305495 2 C s
37 9.182200 2 C s 10 -5.682767 1 C s
23 3.365732 1 C d -2 42 3.318203 2 C px
60 -3.283283 3 Cl s 15 2.797533 1 C px
50 2.784371 2 C d -2 44 -1.924973 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.143699D+00
MO Center= 3.7D-01, 3.1D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.458517 3 Cl pz 69 1.344650 3 Cl pz
117 -1.088359 5 Cl pz 114 1.023314 5 Cl pz
75 0.847452 3 Cl pz 70 -0.732660 3 Cl px
67 0.673003 3 Cl px 120 0.610046 5 Cl pz
115 -0.546143 5 Cl px 63 -0.527621 3 Cl pz
Vector 88 Occ=0.000000D+00 E= 2.193919D+00
MO Center= 5.8D-01, 3.5D-01, -3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.140495 2 C s 14 -1.620769 1 C s
37 -1.429217 2 C s 71 -1.349745 3 Cl py
10 1.203707 1 C s 70 1.206460 3 Cl px
67 -1.130427 3 Cl px 68 1.128794 3 Cl py
38 0.837532 2 C px 73 -0.774121 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.203207D+00
MO Center= -4.0D-01, 4.6D-01, 8.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.496775 5 Cl pz 114 -1.346687 5 Cl pz
72 -1.150153 3 Cl pz 69 1.012117 3 Cl pz
120 -0.910608 5 Cl pz 115 0.740073 5 Cl px
75 0.700976 3 Cl pz 112 -0.666177 5 Cl px
70 -0.570029 3 Cl px 108 0.523184 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.218197D+00
MO Center= -1.2D-01, 3.6D-01, -3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.818269 1 C s 41 -1.797175 2 C s
76 -1.309335 3 Cl s 91 -1.304728 4 H s
15 1.222645 1 C px 42 1.119014 2 C px
115 -1.030575 5 Cl px 37 0.939209 2 C s
116 -0.896667 5 Cl py 112 0.891617 5 Cl px
Vector 91 Occ=0.000000D+00 E= 2.244935D+00
MO Center= 1.1D+00, 2.3D-01, -6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.656716 3 Cl d -1 83 0.535505 3 Cl d 1
84 -0.463134 3 Cl d 2 86 -0.437113 3 Cl d -1
88 -0.352525 3 Cl d 1 89 0.305989 3 Cl d 2
127 -0.292446 5 Cl d 0 117 -0.244944 5 Cl pz
82 0.239854 3 Cl d 0 114 0.218262 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254504D+00
MO Center= 1.4D-01, 3.3D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.834416 5 Cl py 113 -0.753164 5 Cl py
76 0.607145 3 Cl s 42 -0.515906 2 C px
119 -0.494141 5 Cl py 71 0.485574 3 Cl py
82 0.481599 3 Cl d 0 91 0.481514 4 H s
70 0.451437 3 Cl px 83 -0.440715 3 Cl d 1
Vector 93 Occ=0.000000D+00 E= 2.275736D+00
MO Center= -1.1D+00, 4.0D-01, 4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.743085 5 Cl d 0 132 -0.495031 5 Cl d 0
125 -0.398786 5 Cl d -2 128 0.388119 5 Cl d 1
126 -0.355635 5 Cl d -1 130 0.266994 5 Cl d -2
72 0.261513 3 Cl pz 133 -0.255951 5 Cl d 1
44 -0.245296 2 C pz 131 0.241608 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.307053D+00
MO Center= -7.6D-01, 3.1D-01, 3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.596712 2 C s 14 6.420863 1 C s
15 1.432453 1 C px 42 1.419801 2 C px
121 -1.018182 5 Cl s 16 1.006468 1 C py
17 -0.992058 1 C pz 37 0.919655 2 C s
116 -0.919666 5 Cl py 71 0.861852 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.317126D+00
MO Center= -9.8D-03, 4.0D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.395418 2 C s 121 -1.884647 5 Cl s
14 -1.854120 1 C s 16 1.350946 1 C py
115 1.168823 5 Cl px 71 -1.107543 3 Cl py
76 -1.037912 3 Cl s 15 -0.986911 1 C px
112 -0.989678 5 Cl px 37 -0.977016 2 C s
Vector 96 Occ=0.000000D+00 E= 2.370909D+00
MO Center= 3.2D-01, 3.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.612006 3 Cl d 0 87 -0.538809 3 Cl d 0
126 -0.482478 5 Cl d -1 81 -0.403879 3 Cl d -1
131 0.393192 5 Cl d -1 80 -0.365068 3 Cl d -2
86 0.355971 3 Cl d -1 128 -0.339870 5 Cl d 1
85 0.321533 3 Cl d -2 129 0.313666 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.419453D+00
MO Center= -4.0D-01, 3.4D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.632832 5 Cl d -1 131 -0.583586 5 Cl d -1
82 0.474016 3 Cl d 0 87 -0.470846 3 Cl d 0
128 0.399185 5 Cl d 1 129 -0.383890 5 Cl d 2
133 -0.372337 5 Cl d 1 134 0.355529 5 Cl d 2
13 -0.347426 1 C pz 81 -0.323933 3 Cl d -1
Vector 98 Occ=0.000000D+00 E= 2.425189D+00
MO Center= 8.0D-01, 1.8D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.836670 3 Cl s 14 -2.166246 1 C s
10 -1.903459 1 C s 121 -1.911030 5 Cl s
16 1.638993 1 C py 42 -1.567213 2 C px
43 -1.572623 2 C py 37 1.443838 2 C s
44 1.199866 2 C pz 15 -1.108821 1 C px
Vector 99 Occ=0.000000D+00 E= 2.432311D+00
MO Center= 1.0D-01, 3.1D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.270563 2 C s 14 -5.353748 1 C s
76 -4.738727 3 Cl s 121 4.490188 5 Cl s
37 -3.619071 2 C s 10 3.101207 1 C s
16 -2.743939 1 C py 43 2.374196 2 C py
116 1.161745 5 Cl py 60 1.102472 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.454654D+00
MO Center= -7.7D-01, 2.0D-01, 3.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666476 1 C s 37 -3.401490 2 C s
14 -2.396525 1 C s 11 1.833353 1 C px
91 -1.682161 4 H s 38 1.613661 2 C px
76 1.450154 3 Cl s 16 1.310062 1 C py
42 -1.001780 2 C px 93 0.865503 4 H s
Vector 101 Occ=0.000000D+00 E= 2.557177D+00
MO Center= -3.3D-01, -3.3D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.216440 1 C s 41 -3.958343 2 C s
91 2.193210 4 H s 12 1.895172 1 C py
60 -1.559181 3 Cl s 37 1.464828 2 C s
105 -1.427193 5 Cl s 71 0.911170 3 Cl py
121 -0.900406 5 Cl s 42 0.741792 2 C px
Vector 102 Occ=0.000000D+00 E= 2.595468D+00
MO Center= 3.2D-02, -8.7D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.966716 1 C pz 36 0.943424 2 C pz
5 -0.791511 1 C pz 32 -0.790694 2 C pz
7 0.478355 1 C px 34 0.465738 2 C px
40 -0.465197 2 C pz 3 -0.400356 1 C px
30 -0.392720 2 C px 13 -0.343254 1 C pz
Vector 103 Occ=0.000000D+00 E= 2.734783D+00
MO Center= -7.7D-01, -9.4D-01, 6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.978583 1 C s 41 -8.950817 2 C s
10 -6.537078 1 C s 91 4.148773 4 H s
42 2.184888 2 C px 37 1.800179 2 C s
105 1.712976 5 Cl s 15 1.650953 1 C px
98 1.358424 4 H py 116 -1.311685 5 Cl py
Vector 104 Occ=0.000000D+00 E= 2.749641D+00
MO Center= 4.1D-01, -2.0D-01, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.063530 2 C s 60 -3.926365 3 Cl s
10 -3.530048 1 C s 105 2.719740 5 Cl s
14 2.653469 1 C s 39 2.302047 2 C py
41 -2.211868 2 C s 12 -2.004029 1 C py
71 1.848233 3 Cl py 116 -1.671865 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.770221D+00
MO Center= -5.6D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.194055 2 C pz 9 1.184949 1 C pz
32 0.807793 2 C pz 5 -0.802704 1 C pz
34 -0.597437 2 C px 7 0.593321 1 C px
17 0.499964 1 C pz 44 -0.480590 2 C pz
40 0.467100 2 C pz 13 -0.439985 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.948171D+00
MO Center= -8.7D-02, -9.1D-01, 2.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.570956 2 C s 41 -2.897747 2 C s
14 2.390849 1 C s 10 -2.335391 1 C s
91 -1.615787 4 H s 12 -1.403117 1 C py
105 1.051652 5 Cl s 38 -0.950985 2 C px
11 -0.867201 1 C px 15 0.868109 1 C px
Vector 107 Occ=0.000000D+00 E= 2.982899D+00
MO Center= 3.3D-02, -9.2D-01, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.572641 1 C d 0 48 -0.479743 2 C d 1
47 -0.438819 2 C d 0 21 0.413236 1 C d 1
52 0.404105 2 C d 0 53 0.342633 2 C d 1
25 -0.340585 1 C d 0 49 0.323991 2 C d 2
40 -0.309307 2 C pz 22 -0.287825 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.996821D+00
MO Center= 2.0D-01, -8.5D-01, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.398677 2 C s 14 -5.008990 1 C s
37 -4.200903 2 C s 10 3.322377 1 C s
15 -1.930735 1 C px 11 1.515786 1 C px
42 -1.444518 2 C px 35 -1.396750 2 C py
60 1.283862 3 Cl s 17 1.053342 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.119173D+00
MO Center= -1.2D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.666773 1 C d -1 46 0.520023 2 C d -1
24 -0.433378 1 C d -1 47 -0.361353 2 C d 0
45 0.325860 2 C d -2 18 0.287342 1 C d -2
22 -0.278950 1 C d 2 13 -0.264743 1 C pz
96 -0.245247 4 H pz 21 0.240369 1 C d 1
Vector 110 Occ=0.000000D+00 E= 3.126562D+00
MO Center= -2.1D-01, -8.5D-01, 3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.800095 2 C s 14 5.277137 1 C s
37 4.513146 2 C s 10 -3.531807 1 C s
91 1.802161 4 H s 60 -1.408931 3 Cl s
42 1.159824 2 C px 8 1.103812 1 C py
15 1.090675 1 C px 11 -1.057897 1 C px
Vector 111 Occ=0.000000D+00 E= 3.229617D+00
MO Center= -5.3D-01, -8.6D-01, 4.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.327496 5 Cl s 8 -1.765899 1 C py
37 -1.472584 2 C s 116 -1.449012 5 Cl py
11 1.389811 1 C px 115 1.145277 5 Cl px
23 1.104321 1 C d -2 7 1.085943 1 C px
4 0.975556 1 C py 41 0.927151 2 C s
Vector 112 Occ=0.000000D+00 E= 3.314650D+00
MO Center= 2.5D-01, -7.9D-01, 8.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.122788 1 C s 14 -3.651817 1 C s
41 2.367491 2 C s 91 -2.327637 4 H s
60 -2.077173 3 Cl s 34 1.463921 2 C px
71 1.052099 3 Cl py 70 0.959587 3 Cl px
105 -0.943646 5 Cl s 36 -0.933297 2 C pz
Vector 113 Occ=0.000000D+00 E= 3.321307D+00
MO Center= 9.8D-02, -9.1D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.027541 2 C s 10 -2.431861 1 C s
14 2.359436 1 C s 41 -1.598570 2 C s
92 -1.045168 4 H s 11 -0.961282 1 C px
16 -0.925952 1 C py 105 0.918556 5 Cl s
8 -0.913388 1 C py 34 -0.772132 2 C px
Vector 114 Occ=0.000000D+00 E= 3.340152D+00
MO Center= 1.3D-01, -9.3D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.701189 2 C d -1 24 0.595090 1 C d -1
51 -0.571717 2 C d -1 19 -0.531243 1 C d -1
52 0.391263 2 C d 0 45 0.365883 2 C d -2
50 -0.363385 2 C d -2 47 -0.308471 2 C d 0
9 -0.306277 1 C pz 40 -0.303581 2 C pz
Vector 115 Occ=0.000000D+00 E= 3.398882D+00
MO Center= -2.7D-02, -9.2D-01, 2.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -6.393003 2 C s 10 6.229515 1 C s
14 -6.026035 1 C s 41 5.494229 2 C s
38 2.775528 2 C px 11 2.246459 1 C px
42 -1.700358 2 C px 7 1.531000 1 C px
40 -1.295180 2 C pz 13 -1.279734 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.557585D+00
MO Center= -1.3D-01, -8.6D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.116625 2 C s 14 -4.412877 1 C s
38 2.690497 2 C px 11 2.530509 1 C px
37 -2.531475 2 C s 60 -2.430843 3 Cl s
10 2.187081 1 C s 91 2.118198 4 H s
7 2.008061 1 C px 27 1.833868 1 C d 2
Vector 117 Occ=0.000000D+00 E= 3.572771D+00
MO Center= 3.5D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.711907 1 C pz 40 -0.639933 2 C pz
52 -0.604721 2 C d 0 47 0.594047 2 C d 0
25 -0.508856 1 C d 0 48 0.508521 2 C d 1
20 0.505234 1 C d 0 53 -0.498604 2 C d 1
26 -0.495620 1 C d 1 21 0.493038 1 C d 1
Vector 118 Occ=0.000000D+00 E= 3.754728D+00
MO Center= -1.3D-02, -9.5D-01, 2.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.057342 2 C s 14 -2.663804 1 C s
121 2.061144 5 Cl s 23 -1.972259 1 C d -2
76 -1.445094 3 Cl s 50 -1.430851 2 C d -2
16 -1.291175 1 C py 12 -1.242470 1 C py
39 1.205184 2 C py 91 0.917799 4 H s
Vector 119 Occ=0.000000D+00 E= 3.842591D+00
MO Center= -8.8D-01, -1.7D+00, 8.9D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.020129 4 H pz 99 -0.849245 4 H pz
94 0.512512 4 H px 97 -0.427503 4 H px
13 0.357468 1 C pz 19 0.321626 1 C d -1
24 -0.303578 1 C d -1 20 -0.295312 1 C d 0
25 0.283245 1 C d 0 95 0.274678 4 H py
Vector 120 Occ=0.000000D+00 E= 3.959135D+00
MO Center= -8.7D-01, -1.7D+00, 9.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.402148 1 C s 11 2.350015 1 C px
37 -2.164415 2 C s 38 1.576662 2 C px
121 1.126225 5 Cl s 94 1.070721 4 H px
97 -1.021181 4 H px 12 -0.986925 1 C py
13 -0.915469 1 C pz 40 -0.901813 2 C pz
Vector 121 Occ=0.000000D+00 E= 4.349507D+00
MO Center= -2.1D-01, -1.0D+00, 3.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.786922 1 C s 37 -1.369572 2 C s
7 -1.338639 1 C px 34 -1.254538 2 C px
91 -1.192597 4 H s 121 1.110289 5 Cl s
60 0.999513 3 Cl s 105 -0.968603 5 Cl s
92 -0.961945 4 H s 76 -0.916645 3 Cl s
Vector 122 Occ=0.000000D+00 E= 4.814887D+00
MO Center= -5.9D-01, -1.4D+00, 6.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.710093 1 C s 92 -1.335110 4 H s
7 1.261832 1 C px 16 -1.205654 1 C py
34 1.153252 2 C px 41 1.076511 2 C s
60 -1.023618 3 Cl s 14 -0.993124 1 C s
121 0.950768 5 Cl s 8 0.938673 1 C py
Vector 123 Occ=0.000000D+00 E= 9.583556D+00
MO Center= 5.1D-01, 3.2D-01, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.616018 3 Cl s 14 2.358067 1 C s
57 -2.187502 3 Cl s 76 -2.123031 3 Cl s
103 1.840683 5 Cl s 59 -1.702366 3 Cl s
102 -1.542093 5 Cl s 60 1.493983 3 Cl s
104 -1.200975 5 Cl s 121 -1.093316 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.686685D+00
MO Center= -5.5D-01, 4.0D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.641262 5 Cl s 76 2.261464 3 Cl s
121 -2.231816 5 Cl s 102 -2.194630 5 Cl s
58 -1.870454 3 Cl s 104 -1.749556 5 Cl s
57 1.550420 3 Cl s 105 1.407728 5 Cl s
14 -1.307364 1 C s 42 -1.270373 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316393D+01
MO Center= 8.5D-02, -9.0D-01, 2.0D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.647878 2 C s 28 1.526636 2 C s
2 -1.430780 1 C s 1 1.325810 1 C s
14 -1.312801 1 C s 41 1.148275 2 C s
33 0.523776 2 C s 91 -0.525060 4 H s
42 -0.499443 2 C px 37 -0.435856 2 C s
Vector 126 Occ=0.000000D+00 E= 2.380099D+01
MO Center= -6.8D-02, -8.9D-01, 2.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.699874 1 C s 1 -1.536640 1 C s
29 -1.477006 2 C s 28 1.335310 2 C s
6 -0.681664 1 C s 33 0.579760 2 C s
10 -0.485500 1 C s 14 -0.470228 1 C s
34 -0.458045 2 C px 7 -0.415391 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558102D+01
MO Center= 3.7D-02, 3.6D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.157288 3 Cl pz 63 2.136293 3 Cl pz
111 2.075129 5 Cl pz 108 2.054335 5 Cl pz
69 -1.516838 3 Cl pz 114 -1.455381 5 Cl pz
64 1.078756 3 Cl px 61 1.068261 3 Cl px
109 1.037751 5 Cl px 106 1.027355 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569995D+01
MO Center= -7.5D-02, 3.7D-01, -6.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.106253 5 Cl pz 108 -2.087495 5 Cl pz
66 2.059076 3 Cl pz 63 2.041333 3 Cl pz
114 1.491510 5 Cl pz 69 -1.461945 3 Cl pz
64 1.156214 3 Cl px 61 1.146231 3 Cl px
109 -1.144152 5 Cl px 106 -1.133945 5 Cl px
Vector 129 Occ=0.000000D+00 E= 2.570407D+01
MO Center= 7.5D-01, 2.9D-01, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.233774 3 Cl py 62 2.214802 3 Cl py
64 -1.894992 3 Cl px 61 -1.878513 3 Cl px
68 -1.590293 3 Cl py 67 1.341380 3 Cl px
109 1.053810 5 Cl px 106 1.044258 5 Cl px
41 -1.006478 2 C s 110 1.007435 5 Cl py
Vector 130 Occ=0.000000D+00 E= 2.584368D+01
MO Center= -7.9D-01, 4.3D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.626891 1 C s 41 -2.458141 2 C s
109 -1.920613 5 Cl px 106 -1.906094 5 Cl px
110 -1.774303 5 Cl py 107 -1.761044 5 Cl py
111 1.439523 5 Cl pz 108 1.428683 5 Cl pz
112 1.375574 5 Cl px 65 1.297694 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.666251D+01
MO Center= -2.3D-01, 3.5D-01, 2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.048046 5 Cl py 110 2.047321 5 Cl py
106 -1.672853 5 Cl px 109 -1.672576 5 Cl px
113 -1.573052 5 Cl py 62 1.467913 3 Cl py
65 1.466539 3 Cl py 61 1.429773 3 Cl px
64 1.428923 3 Cl px 112 1.280935 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.721960D+01
MO Center= 1.9D-01, 3.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -3.011105 2 C s 14 2.789176 1 C s
37 2.604019 2 C s 10 -2.231749 1 C s
60 -1.918986 3 Cl s 107 -1.819517 5 Cl py
110 -1.809855 5 Cl py 62 1.720092 3 Cl py
65 1.710049 3 Cl py 61 1.674697 3 Cl px
Vector 133 Occ=0.000000D+00 E= 2.148801D+02
MO Center= 5.1D-01, 3.1D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.569511 3 Cl s 55 -1.261446 3 Cl s
57 -1.192899 3 Cl s 101 1.104072 5 Cl s
100 -0.887484 5 Cl s 102 -0.838271 5 Cl s
58 0.817410 3 Cl s 103 0.573250 5 Cl s
14 0.523986 1 C s 76 -0.482548 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149930D+02
MO Center= -5.5D-01, 4.1D-01, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.570269 5 Cl s 100 -1.261608 5 Cl s
102 -1.196858 5 Cl s 56 -1.105015 3 Cl s
55 0.887685 3 Cl s 57 0.843145 3 Cl s
103 0.825099 5 Cl s 58 -0.582544 3 Cl s
76 0.523399 3 Cl s 121 -0.520788 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.998 0.998 1.000 1.000 0.994 0.993 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.977 0.966 0.998 0.984
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.999 1.000 0.997 0.978 0.997 0.993 0.992 0.992 0.996 0.989
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.976 0.978 0.977 0.990 0.996 0.876 0.872 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.994 0.991 0.998 0.996 0.990 0.997 0.991 0.996 0.991
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.997 0.983 0.979 0.992 0.990 0.994 0.997 0.991 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.994 0.969 0.857 0.896 0.996 0.955 0.994 0.987 0.986 0.988
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.994 0.990 0.995 0.998 0.996 0.997 0.998 0.999 0.999 0.827
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.830 0.995 0.994 0.998 0.996 0.999 1.000 0.995 1.000 0.994
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 98 97 99 100
overlap 0.998 0.998 0.999 0.966 0.966 1.000 0.950 0.955 0.996 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 110 109
overlap 0.998 0.998 0.834 0.835 0.998 0.968 0.992 0.968 0.987 0.986
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 113 112 114 115 116 117 118 119 120
overlap 0.987 0.936 0.948 0.984 0.990 0.994 0.998 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.988 0.988 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.04161984 y = 0.03378232 z = 0.01134649
moments of inertia (a.u.)
------------------
276.133135385414 53.321124785368 313.707771055409
53.321124785368 815.151232164699 4.942170670535
313.707771055409 4.942170670535 775.650380341894
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.107683 0.726681 2.204657 -2.823655
1 0 1 0 -0.201138 1.073052 -0.516911 -0.757279
1 0 0 1 0.002527 -0.638187 -0.955868 1.596582
2 2 0 0 -27.149620 -176.941487 -171.879807 321.671674
2 1 1 0 1.188132 13.466456 10.600068 -22.878392
2 1 0 1 -0.839801 77.481214 76.062136 -154.383151
2 0 2 0 -25.861171 -48.245347 -42.163671 64.547846
2 0 1 1 -1.227194 2.291506 2.294670 -5.813370
2 0 0 2 -27.452341 -53.715436 -52.314258 78.577353
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.079348 -1.683881 0.990775 0.005647 0.012511 -0.006049
2 C 1.127501 -1.713684 -0.111877 -0.012826 -0.007020 0.007996
3 Cl 2.950233 0.408508 -1.580191 -0.000949 0.001630 0.000205
4 H -1.785305 -3.434546 1.816986 0.004242 -0.003027 -0.001239
5 Cl -3.028308 0.948118 1.257026 0.003886 -0.004093 -0.000913
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.30 |
----------------------------------------
| WALL | 0.01 | 4.31 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -996.68560520 -6.4D-03 0.01592 0.00560 0.04997 0.10377 121.0
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 1.30557 -0.01592
2 Stretch 1 4 1.09039 0.00062
3 Stretch 1 5 1.73879 -0.00566
4 Stretch 2 3 1.67190 0.00045
5 Bend 1 2 3 135.69554 -0.00307
6 Bend 2 1 4 118.38541 -0.00339
7 Bend 2 1 5 125.20092 0.00098
8 Bend 4 1 5 116.41356 0.00241
9 Torsion 3 2 1 4 -179.55150 0.00006
10 Torsion 3 2 1 5 0.57154 0.00009
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=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 121.6
Time prior to 1st pass: 121.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6858641222 -1.17D+03 6.50D-04 5.75D-04 124.1
5.69D-04 5.44D-04
d= 0,ls=0.0,diis 2 -996.6862137162 -3.50D-04 1.18D-04 5.40D-05 126.6
1.10D-04 5.03D-05
d= 0,ls=0.0,diis 3 -996.6861620234 5.17D-05 7.01D-05 1.51D-04 129.1
6.15D-05 1.45D-04
d= 0,ls=0.0,diis 4 -996.6862353594 -7.33D-05 4.82D-05 7.38D-06 131.6
3.95D-05 6.98D-06
d= 0,ls=0.0,diis 5 -996.6862393594 -4.00D-06 1.06D-05 6.80D-07 134.1
9.20D-06 6.53D-07
d= 0,ls=0.0,diis 6 -996.6862396693 -3.10D-07 9.43D-06 1.44D-07 136.5
8.91D-06 1.23D-07
Total DFT energy = -996.686239669309
One electron energy = -1712.220873099345
Coulomb energy = 612.011846519235
Exchange-Corr. energy = -67.128777494979
Nuclear repulsion energy = 170.651564405780
Numeric. integr. density = 46.999998256308
Total iterative time = 14.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007458D+02
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007096D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.975116D+00
MO Center= 6.0D-01, -8.9D-01, -6.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562928 2 C s 29 0.462410 2 C s
14 -0.036514 1 C s 41 0.031141 2 C s
Vector 4 Occ=1.000000D+00 E=-9.957984D+00
MO Center= -5.7D-01, -9.0D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563234 1 C s 2 0.462088 1 C s
Vector 5 Occ=1.000000D+00 E=-9.237679D+00
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609839 3 Cl s 57 0.496355 3 Cl s
56 -0.326384 3 Cl s 55 -0.121767 3 Cl s
59 0.063167 3 Cl s 76 0.051613 3 Cl s
14 -0.040663 1 C s 60 -0.029958 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.201933D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609953 5 Cl s 102 0.496291 5 Cl s
101 -0.326376 5 Cl s 100 -0.121765 5 Cl s
104 0.063108 5 Cl s 121 0.040645 5 Cl s
105 -0.029959 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064393D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.905166 3 Cl py 61 0.627035 3 Cl px
63 -0.551848 3 Cl pz 65 0.244200 3 Cl py
64 0.169170 3 Cl px 66 -0.148883 3 Cl pz
68 0.040190 3 Cl py 67 0.027813 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.054424D+00
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.919180 3 Cl px 62 -0.783963 3 Cl py
64 0.247909 3 Cl px 63 -0.241452 3 Cl pz
65 -0.211436 3 Cl py 66 -0.065122 3 Cl pz
67 0.040503 3 Cl px 68 -0.034561 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.052744D+00
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.074658 3 Cl pz 61 0.528715 3 Cl px
62 0.288925 3 Cl py 66 0.289828 3 Cl pz
64 0.142591 3 Cl px 65 0.077921 3 Cl py
69 0.047287 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.029704D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.961865 5 Cl py 106 -0.759628 5 Cl px
110 0.259501 5 Cl py 109 -0.204940 5 Cl px
108 0.121456 5 Cl pz 113 0.042800 5 Cl py
112 -0.033796 5 Cl px 111 0.032768 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.017410D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071926 5 Cl pz 106 0.535088 5 Cl px
111 0.289094 5 Cl pz 107 0.287229 5 Cl py
109 0.144311 5 Cl px 110 0.077464 5 Cl py
114 0.047213 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.016840D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.808811 5 Cl px 107 0.713881 5 Cl py
108 -0.595034 5 Cl pz 109 0.218133 5 Cl px
110 0.192530 5 Cl py 111 -0.160478 5 Cl pz
112 0.035595 5 Cl px 113 0.031430 5 Cl py
114 -0.026190 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.511522D-01
MO Center= 9.4D-01, -1.4D-01, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.485561 3 Cl s 60 0.435389 3 Cl s
58 -0.320021 3 Cl s 14 0.275484 1 C s
33 0.252251 2 C s 76 -0.211919 3 Cl s
57 -0.172397 3 Cl s 104 0.143932 5 Cl s
6 0.142933 1 C s 105 0.128387 5 Cl s
Vector 14 Occ=1.000000D+00 E=-8.032044D-01
MO Center= -8.5D-01, 7.2D-02, 4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.482976 5 Cl s 105 0.445906 5 Cl s
103 -0.320299 5 Cl s 59 -0.247514 3 Cl s
6 0.219935 1 C s 60 -0.215793 3 Cl s
102 -0.173499 5 Cl s 58 0.161145 3 Cl s
121 -0.151236 5 Cl s 41 0.140322 2 C s
Vector 15 Occ=1.000000D+00 E=-6.835560D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.315011 5 Cl s 105 -0.310395 5 Cl s
6 0.300596 1 C s 33 0.299565 2 C s
59 -0.222026 3 Cl s 60 -0.217945 3 Cl s
103 0.204059 5 Cl s 37 0.170949 2 C s
10 0.168761 1 C s 58 0.141940 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.245811D-01
MO Center= 2.8D-01, -4.0D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.276180 3 Cl s 33 0.267532 2 C s
41 -0.266791 2 C s 14 0.232971 1 C s
37 0.225338 2 C s 59 -0.222723 3 Cl s
6 -0.217663 1 C s 10 -0.183143 1 C s
71 -0.175291 3 Cl py 91 -0.159410 4 H s
Vector 17 Occ=1.000000D+00 E=-4.498875D-01
MO Center= 2.1D-01, -4.2D-01, 8.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.256085 3 Cl py 34 -0.203219 2 C px
7 0.190986 1 C px 62 -0.169586 3 Cl py
116 0.159259 5 Cl py 60 0.155236 3 Cl s
91 -0.149896 4 H s 3 0.137773 1 C px
30 -0.137855 2 C px 68 0.125695 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.361750D-01
MO Center= -8.3D-01, -2.6D-01, 4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.311374 2 C s 14 -0.259245 1 C s
115 0.248672 5 Cl px 116 -0.230675 5 Cl py
8 0.225947 1 C py 105 -0.203616 5 Cl s
37 -0.166885 2 C s 106 -0.162304 5 Cl px
4 0.151111 1 C py 104 -0.151774 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.728864D-01
MO Center= 6.9D-01, -2.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.344521 3 Cl pz 63 -0.212533 3 Cl pz
36 0.187854 2 C pz 75 0.173553 3 Cl pz
70 0.170658 3 Cl px 69 0.156163 3 Cl pz
117 0.143489 5 Cl pz 9 0.135300 1 C pz
32 0.116803 2 C pz 40 0.113639 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.506381D-01
MO Center= 1.0D+00, -1.2D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.399269 1 C s 70 0.391827 3 Cl px
41 -0.388736 2 C s 71 -0.262930 3 Cl py
61 -0.244933 3 Cl px 73 0.212854 3 Cl px
67 0.183326 3 Cl px 37 0.182290 2 C s
62 0.160164 3 Cl py 74 -0.151606 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.223997D-01
MO Center= -5.7D-01, 2.0D-01, 2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.376988 5 Cl pz 72 -0.271010 3 Cl pz
108 -0.232797 5 Cl pz 120 0.214367 5 Cl pz
115 0.189339 5 Cl px 114 0.171949 5 Cl pz
63 0.167437 3 Cl pz 75 -0.157471 3 Cl pz
70 -0.133659 3 Cl px 69 -0.125975 3 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.884063D-01
MO Center= -1.5D+00, 3.4D-01, 6.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.477361 2 C s 14 0.447788 1 C s
115 0.353107 5 Cl px 116 0.332774 5 Cl py
117 -0.267285 5 Cl pz 118 0.228739 5 Cl px
106 -0.216720 5 Cl px 119 0.209264 5 Cl py
107 -0.207929 5 Cl py 120 -0.171407 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.380989D-01
MO Center= -1.2D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.283499 5 Cl pz 72 0.241109 3 Cl pz
36 -0.210489 2 C pz 120 0.197298 5 Cl pz
9 -0.187860 1 C pz 40 -0.178813 2 C pz
75 0.175079 3 Cl pz 108 -0.171171 5 Cl pz
13 -0.153310 1 C pz 63 -0.144173 3 Cl pz
Vector 24 Occ=1.000000D+00 E=-2.295225D-01
MO Center= 7.0D-01, -5.9D-01, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.306272 3 Cl py 37 -0.295980 2 C s
35 0.284750 2 C py 39 0.247792 2 C py
74 -0.230672 3 Cl py 31 0.184782 2 C py
62 0.183944 3 Cl py 33 -0.172587 2 C s
34 -0.171082 2 C px 41 -0.163962 2 C s
Vector 25 Occ=0.000000D+00 E=-5.591755D-02
MO Center= -2.0D-03, -6.8D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.451297 1 C pz 44 -0.434546 2 C pz
40 -0.400935 2 C pz 13 0.394872 1 C pz
36 -0.271811 2 C pz 9 0.264095 1 C pz
15 0.218807 1 C px 42 -0.209013 2 C px
38 -0.196872 2 C px 11 0.194929 1 C px
Vector 26 Occ=0.000000D+00 E=-3.770862D-02
MO Center= 4.1D-01, 1.9D-01, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.413419 2 C s 76 -1.854861 3 Cl s
121 -1.083871 5 Cl s 37 0.568786 2 C s
14 0.561667 1 C s 78 0.547836 3 Cl py
43 0.469263 2 C py 77 0.468832 3 Cl px
16 0.441361 1 C py 15 -0.431775 1 C px
Vector 27 Occ=0.000000D+00 E=-1.418332D-02
MO Center= -9.0D-01, -1.7D+00, 9.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.481026 4 H s 14 -1.524709 1 C s
10 -0.808769 1 C s 15 0.754758 1 C px
16 0.649402 1 C py 121 0.634452 5 Cl s
76 -0.578203 3 Cl s 92 0.557662 4 H s
17 -0.554727 1 C pz 123 -0.365050 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.862568D-03
MO Center= -1.0D-01, 1.0D-01, 2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.495601 1 C s 41 -7.388591 2 C s
121 -3.267192 5 Cl s 16 2.413731 1 C py
76 1.868949 3 Cl s 42 1.454072 2 C px
43 -1.409434 2 C py 93 1.255812 4 H s
123 1.034929 5 Cl py 17 -1.028572 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.019449D-02
MO Center= 9.0D-01, -6.7D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.381165 1 C s 76 -4.464886 3 Cl s
42 3.081384 2 C px 121 2.443360 5 Cl s
16 -2.332645 1 C py 43 2.321024 2 C py
44 -2.161355 2 C pz 93 -1.823898 4 H s
15 1.679667 1 C px 78 1.295110 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.235764D-02
MO Center= -2.0D-01, -6.7D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.809363 2 C s 14 -6.256163 1 C s
15 -3.293731 1 C px 42 -2.190090 2 C px
17 1.626636 1 C pz 121 -1.298413 5 Cl s
93 -1.092621 4 H s 44 0.908330 2 C pz
123 0.849592 5 Cl py 43 0.723353 2 C py
Vector 31 Occ=0.000000D+00 E= 4.685307D-02
MO Center= 1.6D-01, -3.0D-01, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.500577 3 Cl pz 17 0.361083 1 C pz
124 0.342070 5 Cl pz 75 -0.262955 3 Cl pz
77 0.258507 3 Cl px 44 0.225912 2 C pz
120 -0.218235 5 Cl pz 15 0.175018 1 C px
122 0.174841 5 Cl px 13 -0.157168 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.130617D-02
MO Center= 9.2D-02, 9.9D-02, -7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.088171 2 C s 14 -1.857077 1 C s
121 -1.382651 5 Cl s 16 1.141365 1 C py
15 -1.105107 1 C px 42 -1.070190 2 C px
78 -0.983983 3 Cl py 77 0.860356 3 Cl px
122 -0.682561 5 Cl px 76 -0.626109 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.786802D-02
MO Center= -2.3D-02, 9.8D-02, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.408330 1 C s 76 -2.218106 3 Cl s
93 -1.880458 4 H s 43 1.355895 2 C py
16 -1.346414 1 C py 42 1.267758 2 C px
41 -1.052409 2 C s 44 -0.964285 2 C pz
92 -0.851005 4 H s 122 0.658239 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.796120D-02
MO Center= 2.7D-01, -5.9D-02, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.007074 3 Cl pz 17 -0.768275 1 C pz
77 0.566655 3 Cl px 124 -0.551124 5 Cl pz
44 0.397782 2 C pz 15 -0.391778 1 C px
14 -0.382014 1 C s 122 -0.353363 5 Cl px
75 -0.343717 3 Cl pz 78 0.275916 3 Cl py
Vector 35 Occ=0.000000D+00 E= 8.318272D-02
MO Center= -6.5D-01, -3.7D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.145516 2 C s 14 -9.630535 1 C s
76 -5.062436 3 Cl s 43 3.609920 2 C py
16 -2.279766 1 C py 121 1.761518 5 Cl s
93 1.357189 4 H s 123 -1.238688 5 Cl py
10 1.197073 1 C s 17 1.027246 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.892573D-02
MO Center= -5.1D-01, -2.4D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.374184 5 Cl pz 44 -0.971036 2 C pz
79 0.911301 3 Cl pz 17 -0.815747 1 C pz
122 0.675021 5 Cl px 77 0.452401 3 Cl px
42 -0.424765 2 C px 120 -0.394739 5 Cl pz
123 0.355352 5 Cl py 15 -0.344518 1 C px
Vector 37 Occ=0.000000D+00 E= 9.876821D-02
MO Center= -7.7D-02, -8.6D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.337691 1 C s 41 -9.677117 2 C s
15 4.348632 1 C px 121 -3.565665 5 Cl s
16 3.484283 1 C py 93 3.405486 4 H s
17 -3.098270 1 C pz 122 -1.565803 5 Cl px
77 0.968349 3 Cl px 76 -0.761995 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.091280D-01
MO Center= -3.3D-01, 2.6D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.124262 1 C s 41 -5.407596 2 C s
42 3.179201 2 C px 15 2.725332 1 C px
121 2.371957 5 Cl s 123 -1.710451 5 Cl py
78 1.684630 3 Cl py 44 -1.578160 2 C pz
93 -1.544025 4 H s 76 -1.380791 3 Cl s
Vector 39 Occ=0.000000D+00 E= 1.125425D-01
MO Center= -2.3D-01, -1.5D+00, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.657693 2 C s 16 -8.276766 1 C py
14 -7.062770 1 C s 121 6.413894 5 Cl s
43 6.115186 2 C py 76 -5.294355 3 Cl s
93 -4.862134 4 H s 17 1.924123 1 C pz
42 -1.138316 2 C px 44 -1.066197 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.313381D-01
MO Center= 9.2D-02, -6.6D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.795881 2 C pz 17 3.521485 1 C pz
42 -1.864531 2 C px 79 1.793431 3 Cl pz
15 1.735376 1 C px 124 -1.459850 5 Cl pz
43 -0.992976 2 C py 16 0.897387 1 C py
77 0.894046 3 Cl px 122 -0.726532 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.367322D-01
MO Center= -5.0D-01, -1.3D+00, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.228209 2 C s 93 -6.742786 4 H s
15 -5.866929 1 C px 14 -4.087007 1 C s
17 3.506233 1 C pz 42 -3.055854 2 C px
16 -2.102264 1 C py 44 1.906531 2 C pz
43 -1.353227 2 C py 92 -1.264576 4 H s
Vector 42 Occ=0.000000D+00 E= 1.546685D-01
MO Center= 3.0D-01, -5.1D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.193326 1 C s 76 -15.547915 3 Cl s
42 11.822236 2 C px 41 -10.582018 2 C s
44 -7.421642 2 C pz 121 -6.197730 5 Cl s
43 5.780269 2 C py 15 3.257946 1 C px
78 3.235999 3 Cl py 123 2.184776 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.659916D-01
MO Center= -3.3D-02, -1.2D+00, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.489879 2 C s 14 64.640576 1 C s
15 16.728820 1 C px 42 16.392461 2 C px
17 -8.555414 1 C pz 44 -8.188278 2 C pz
76 2.265301 3 Cl s 77 -1.917129 3 Cl px
93 1.145382 4 H s 122 -1.131791 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.133373D-01
MO Center= 1.2D-01, -2.3D-02, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.746829 3 Cl s 121 -21.776960 5 Cl s
41 -17.939382 2 C s 43 -13.869173 2 C py
16 13.235617 1 C py 14 11.088385 1 C s
42 -8.531857 2 C px 44 7.952091 2 C pz
15 -7.558788 1 C px 123 4.795602 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.202220D-01
MO Center= -5.3D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -27.464123 2 C s 14 25.830383 1 C s
121 14.393531 5 Cl s 16 -13.228862 1 C py
42 9.959669 2 C px 15 9.849498 1 C px
44 -6.705663 2 C pz 43 6.325080 2 C py
93 -5.605133 4 H s 92 -4.672233 4 H s
Vector 46 Occ=0.000000D+00 E= 2.699133D-01
MO Center= 5.8D-02, -3.2D-01, 6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.268084 2 C s 14 34.499149 1 C s
15 8.804872 1 C px 42 8.475274 2 C px
17 -5.741180 1 C pz 10 -5.430552 1 C s
16 4.902098 1 C py 121 -4.753707 5 Cl s
37 4.456058 2 C s 44 -3.683666 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.292058D-01
MO Center= 1.8D-01, -7.1D-03, -9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.541929 2 C s 14 -0.465813 1 C s
87 0.322659 3 Cl d 0 88 0.307106 3 Cl d 1
133 -0.248021 5 Cl d 1 51 0.224248 2 C d -1
89 -0.211922 3 Cl d 2 75 -0.207438 3 Cl pz
134 0.197925 5 Cl d 2 131 -0.192370 5 Cl d -1
Vector 48 Occ=0.000000D+00 E= 3.318077D-01
MO Center= 1.2D-01, -2.0D-01, -3.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.788918 1 C s 16 -4.746205 1 C py
76 -4.579065 3 Cl s 42 4.496634 2 C px
41 -3.586909 2 C s 93 -3.600536 4 H s
44 -3.065842 2 C pz 43 3.030850 2 C py
92 -2.433443 4 H s 121 1.406909 5 Cl s
Vector 49 Occ=0.000000D+00 E= 3.537194D-01
MO Center= 7.8D-01, 2.0D-01, -4.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.541557 3 Cl d -1 79 0.494156 3 Cl pz
75 -0.442096 3 Cl pz 44 -0.394737 2 C pz
120 -0.297253 5 Cl pz 124 0.296695 5 Cl pz
131 -0.259281 5 Cl d -1 77 0.251086 3 Cl px
89 0.243088 3 Cl d 2 14 0.239451 1 C s
Vector 50 Occ=0.000000D+00 E= 3.575078D-01
MO Center= 1.9D-01, 2.2D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.428230 2 C s 14 -2.995156 1 C s
42 -1.766174 2 C px 77 1.237282 3 Cl px
73 -1.096363 3 Cl px 118 1.077564 5 Cl px
37 -1.002352 2 C s 16 -0.910113 1 C py
119 -0.885452 5 Cl py 122 -0.851392 5 Cl px
Vector 51 Occ=0.000000D+00 E= 3.747262D-01
MO Center= 5.6D-01, 2.9D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.397095 2 C s 76 -5.045605 3 Cl s
14 -3.171534 1 C s 43 2.349665 2 C py
92 1.384595 4 H s 74 1.268984 3 Cl py
93 0.972462 4 H s 15 0.963575 1 C px
123 -0.912543 5 Cl py 44 -0.888260 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.845954D-01
MO Center= -8.5D-02, 2.1D-01, -1.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.826172 3 Cl pz 79 -0.677773 3 Cl pz
73 0.389337 3 Cl px 132 -0.390394 5 Cl d 0
120 -0.355423 5 Cl pz 77 -0.326093 3 Cl px
72 -0.316232 3 Cl pz 133 -0.317275 5 Cl d 1
124 0.311264 5 Cl pz 87 -0.297423 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.866776D-01
MO Center= -3.7D-02, 2.2D-01, -4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.447350 1 C s 41 -6.817108 2 C s
121 -3.699680 5 Cl s 76 3.457830 3 Cl s
16 2.155744 1 C py 43 -2.068531 2 C py
37 1.832912 2 C s 11 -1.267470 1 C px
78 -1.138274 3 Cl py 119 1.036593 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.006110D-01
MO Center= -5.7D-01, 4.1D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.851948 3 Cl pz 75 -0.845913 3 Cl pz
17 0.808111 1 C pz 44 -0.787767 2 C pz
124 -0.609183 5 Cl pz 120 0.493863 5 Cl pz
42 -0.458489 2 C px 73 -0.438708 3 Cl px
131 0.429739 5 Cl d -1 77 0.422392 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.045953D-01
MO Center= -6.7D-01, 4.9D-01, 2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.909254 3 Cl s 10 3.350654 1 C s
121 -2.755603 5 Cl s 37 -2.442465 2 C s
43 -2.177991 2 C py 119 2.178341 5 Cl py
41 -2.042964 2 C s 42 -1.774726 2 C px
15 -1.575175 1 C px 92 -1.516226 4 H s
Vector 56 Occ=0.000000D+00 E= 4.182886D-01
MO Center= -1.7D-01, 3.0D-01, -2.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.375221 5 Cl pz 75 1.102589 3 Cl pz
124 -0.909287 5 Cl pz 118 0.645037 5 Cl px
117 -0.632579 5 Cl pz 73 0.585062 3 Cl px
79 -0.582615 3 Cl pz 72 -0.545486 3 Cl pz
122 -0.432018 5 Cl px 119 0.365846 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.187236D-01
MO Center= -3.3D-01, -1.4D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.713853 2 C s 73 1.257031 3 Cl px
76 -1.206057 3 Cl s 118 -1.155815 5 Cl px
11 -0.953864 1 C px 92 -0.910619 4 H s
14 0.788051 1 C s 10 -0.757272 1 C s
39 0.715227 2 C py 75 -0.608471 3 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.520420D-01
MO Center= 5.8D-03, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.943448 2 C s 76 -6.276610 3 Cl s
14 -4.538510 1 C s 16 -4.279717 1 C py
43 3.065096 2 C py 93 -2.564914 4 H s
121 2.295723 5 Cl s 37 2.126603 2 C s
17 1.856270 1 C pz 74 1.774944 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.648981D-01
MO Center= -2.5D-01, 1.4D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.323927 5 Cl pz 75 -0.997754 3 Cl pz
124 -0.875655 5 Cl pz 118 0.663857 5 Cl px
117 -0.607212 5 Cl pz 79 0.571708 3 Cl pz
73 -0.501130 3 Cl px 72 0.454274 3 Cl pz
122 -0.437850 5 Cl px 119 0.354301 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.838286D-01
MO Center= -1.6D-01, 2.1D-01, 2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.556845 1 C s 76 -5.991278 3 Cl s
41 -5.881032 2 C s 42 4.798956 2 C px
16 -3.760534 1 C py 121 3.669507 5 Cl s
15 3.357323 1 C px 44 -3.096868 2 C pz
43 2.581827 2 C py 93 -1.976796 4 H s
Vector 61 Occ=0.000000D+00 E= 4.948377D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.007636 1 C pz 17 -0.811804 1 C pz
75 -0.595063 3 Cl pz 9 -0.541960 1 C pz
40 0.523121 2 C pz 124 0.525000 5 Cl pz
11 0.516930 1 C px 79 0.507787 3 Cl pz
15 -0.435741 1 C px 120 -0.385009 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.065342D-01
MO Center= -4.6D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.718920 1 C s 16 -8.506391 1 C py
121 8.394258 5 Cl s 41 -7.269893 2 C s
76 -6.651775 3 Cl s 43 5.728592 2 C py
92 -5.279447 4 H s 42 5.049237 2 C px
15 4.111388 1 C px 44 -4.069036 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.402518D-01
MO Center= 5.7D-01, -1.1D+00, 2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.523864 1 C s 41 -12.957440 2 C s
10 4.129287 1 C s 42 4.112587 2 C px
38 4.033138 2 C px 76 -3.836486 3 Cl s
15 3.805970 1 C px 92 3.019151 4 H s
121 -2.772294 5 Cl s 16 2.678313 1 C py
Vector 64 Occ=0.000000D+00 E= 5.670967D-01
MO Center= 7.6D-02, -5.1D-01, 9.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.611363 3 Cl s 41 -9.145607 2 C s
121 -9.138313 5 Cl s 16 5.524468 1 C py
14 4.780191 1 C s 43 -4.521600 2 C py
11 -4.350094 1 C px 10 -4.249168 1 C s
37 3.406669 2 C s 38 -3.384001 2 C px
Vector 65 Occ=0.000000D+00 E= 5.743606D-01
MO Center= 2.2D-01, -1.1D+00, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.818877 2 C pz 44 -1.790336 2 C pz
17 1.402283 1 C pz 13 -1.041249 1 C pz
79 0.965329 3 Cl pz 38 0.939772 2 C px
42 -0.918480 2 C px 75 -0.905286 3 Cl pz
15 0.667940 1 C px 36 -0.597421 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.924776D-01
MO Center= -5.7D-01, -1.2D+00, 6.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.333205 1 C s 41 -3.281287 2 C s
92 -3.059774 4 H s 76 -2.928908 3 Cl s
37 2.833882 2 C s 14 2.732918 1 C s
42 2.743158 2 C px 12 -1.929283 1 C py
44 -1.865161 2 C pz 11 -1.819479 1 C px
Vector 67 Occ=0.000000D+00 E= 6.337472D-01
MO Center= -1.7D-01, -5.3D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.789677 2 C s 14 -1.362839 1 C s
13 1.216673 1 C pz 11 1.001761 1 C px
76 -0.856465 3 Cl s 40 -0.816361 2 C pz
120 -0.712738 5 Cl pz 10 0.681736 1 C s
17 -0.677778 1 C pz 15 -0.619615 1 C px
Vector 68 Occ=0.000000D+00 E= 6.358902D-01
MO Center= 1.2D-01, -2.5D-01, 1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.324857 2 C s 14 -6.182076 1 C s
76 -4.165538 3 Cl s 10 3.331744 1 C s
38 2.465087 2 C px 37 -2.169532 2 C s
121 2.135918 5 Cl s 43 1.560272 2 C py
16 -1.440693 1 C py 11 1.382962 1 C px
Vector 69 Occ=0.000000D+00 E= 6.900803D-01
MO Center= -7.4D-01, -2.8D-01, 4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.400245 5 Cl s 16 -5.222353 1 C py
41 -4.739307 2 C s 15 4.185639 1 C px
76 -3.341300 3 Cl s 43 2.990779 2 C py
42 2.425177 2 C px 92 -2.080420 4 H s
10 2.068617 1 C s 44 -2.024906 2 C pz
Vector 70 Occ=0.000000D+00 E= 7.270141D-01
MO Center= -4.4D-03, -5.6D-01, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.676647 2 C s 14 -11.824050 1 C s
76 -9.476481 3 Cl s 121 4.531129 5 Cl s
43 3.594657 2 C py 10 2.905753 1 C s
12 -2.640776 1 C py 91 -2.142180 4 H s
16 -1.899476 1 C py 77 1.545087 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.503194D-01
MO Center= 1.9D-01, -4.8D-01, 3.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.937895 1 C s 41 -14.891132 2 C s
10 -9.404513 1 C s 37 9.393862 2 C s
42 7.063434 2 C px 76 -6.180031 3 Cl s
15 5.335032 1 C px 38 -4.718805 2 C px
44 -4.242591 2 C pz 11 -3.828439 1 C px
Vector 72 Occ=0.000000D+00 E= 7.783373D-01
MO Center= 7.7D-02, -6.5D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -21.884966 2 C s 14 20.162589 1 C s
10 -8.979198 1 C s 37 6.793254 2 C s
15 6.532477 1 C px 42 5.907383 2 C px
44 -3.238248 2 C pz 121 3.074903 5 Cl s
38 -3.016578 2 C px 17 -2.983581 1 C pz
Vector 73 Occ=0.000000D+00 E= 8.301791D-01
MO Center= -1.9D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.871606 1 C s 41 -14.924557 2 C s
37 9.107762 2 C s 10 -6.527408 1 C s
42 3.813323 2 C px 121 -3.490863 5 Cl s
11 -3.331775 1 C px 15 3.311564 1 C px
16 2.831825 1 C py 12 -2.432840 1 C py
Vector 74 Occ=0.000000D+00 E= 8.498135D-01
MO Center= 1.8D-01, -8.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.211151 2 C pz 13 -0.790909 1 C pz
75 -0.767749 3 Cl pz 99 0.631031 4 H pz
44 -0.571743 2 C pz 14 0.567149 1 C s
11 -0.545302 1 C px 41 -0.511753 2 C s
38 0.508701 2 C px 51 0.450912 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.787421D-01
MO Center= -6.0D-01, -8.3D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.359350 1 C pz 99 -0.737438 4 H pz
40 -0.701191 2 C pz 11 0.674348 1 C px
120 -0.651648 5 Cl pz 17 -0.444500 1 C pz
131 0.437572 5 Cl d -1 53 -0.429217 2 C d 1
97 -0.369503 4 H px 124 0.360419 5 Cl pz
Vector 76 Occ=0.000000D+00 E= 9.770818D-01
MO Center= -6.3D-01, -6.0D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.964100 5 Cl s 76 -2.627242 3 Cl s
37 -2.381344 2 C s 11 2.192152 1 C px
14 -2.194869 1 C s 16 -1.849651 1 C py
12 -1.504971 1 C py 10 1.361739 1 C s
60 1.314196 3 Cl s 104 1.297019 5 Cl s
Vector 77 Occ=0.000000D+00 E= 1.074858D+00
MO Center= 1.1D+00, -2.8D-02, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.774094 3 Cl s 60 -5.001316 3 Cl s
14 -4.413218 1 C s 37 3.683802 2 C s
42 -2.949541 2 C px 43 -2.905990 2 C py
59 2.588052 3 Cl s 16 2.491503 1 C py
44 2.247549 2 C pz 41 -2.155679 2 C s
Vector 78 Occ=0.000000D+00 E= 1.127415D+00
MO Center= -3.9D-01, -9.5D-01, 4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.300187 1 C d 0 99 -1.002936 4 H pz
40 0.966707 2 C pz 24 -0.839317 1 C d -1
23 -0.739202 1 C d -2 13 -0.715215 1 C pz
53 0.646541 2 C d 1 26 0.602564 1 C d 1
51 0.586167 2 C d -1 38 0.569391 2 C px
Vector 79 Occ=0.000000D+00 E= 1.135230D+00
MO Center= -1.1D+00, -1.9D-01, 6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.796844 2 C s 11 -5.376601 1 C px
105 -4.898892 5 Cl s 41 -4.838547 2 C s
121 4.272084 5 Cl s 10 -3.972562 1 C s
15 2.743494 1 C px 38 -2.139361 2 C px
104 2.134761 5 Cl s 12 2.104849 1 C py
Vector 80 Occ=0.000000D+00 E= 1.194957D+00
MO Center= 3.5D-01, -8.3D-01, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.668513 1 C s 14 -9.772068 1 C s
37 -7.691463 2 C s 41 6.921048 2 C s
38 6.414531 2 C px 11 4.673527 1 C px
60 -3.933513 3 Cl s 40 -3.442876 2 C pz
42 -2.977508 2 C px 13 -2.578088 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.207100D+00
MO Center= 1.2D-01, -8.0D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.327508 2 C d 0 26 0.878355 1 C d 1
40 0.869001 2 C pz 53 0.865872 2 C d 1
13 -0.804561 1 C pz 24 0.800459 1 C d -1
27 -0.715969 1 C d 2 11 -0.687973 1 C px
50 -0.686625 2 C d -2 25 0.666774 1 C d 0
Vector 82 Occ=0.000000D+00 E= 1.245086D+00
MO Center= -3.1D-01, -8.1D-01, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.227807 2 C s 14 7.554243 1 C s
10 -6.797968 1 C s 41 -6.112377 2 C s
92 -3.140699 4 H s 60 -3.075750 3 Cl s
12 -2.936443 1 C py 105 2.713320 5 Cl s
39 2.547243 2 C py 16 -2.228127 1 C py
Vector 83 Occ=0.000000D+00 E= 1.310699D+00
MO Center= -4.5D-01, -7.0D-01, 4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.763788 5 Cl s 16 2.221967 1 C py
14 -2.145805 1 C s 10 -2.064009 1 C s
121 -2.029954 5 Cl s 37 -1.847710 2 C s
33 1.671291 2 C s 6 1.606738 1 C s
92 1.450328 4 H s 42 -1.408926 2 C px
Vector 84 Occ=0.000000D+00 E= 1.426597D+00
MO Center= -7.3D-01, -1.2D+00, 7.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.659321 1 C s 91 -5.072375 4 H s
14 -4.346559 1 C s 92 -3.261207 4 H s
121 3.152731 5 Cl s 37 -2.868819 2 C s
98 -2.489517 4 H py 41 2.382757 2 C s
16 -2.192079 1 C py 12 -1.786829 1 C py
Vector 85 Occ=0.000000D+00 E= 1.434187D+00
MO Center= -3.5D-02, -9.9D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.353447 2 C s 10 6.197514 1 C s
37 -5.960852 2 C s 14 -4.927916 1 C s
38 2.867868 2 C px 11 2.562206 1 C px
121 1.761269 5 Cl s 76 -1.701317 3 Cl s
6 1.678989 1 C s 16 -1.681271 1 C py
Vector 86 Occ=0.000000D+00 E= 1.669667D+00
MO Center= 2.3D-01, -9.0D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.052544 1 C s 41 -10.537343 2 C s
37 9.753059 2 C s 10 -5.704964 1 C s
42 3.586368 2 C px 60 -3.329701 3 Cl s
23 3.289254 1 C d -2 15 2.942353 1 C px
50 2.761700 2 C d -2 44 -2.098916 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141614D+00
MO Center= 4.6D-01, 2.9D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.492703 3 Cl pz 69 1.372220 3 Cl pz
117 -1.044969 5 Cl pz 114 0.984627 5 Cl pz
75 0.869500 3 Cl pz 70 -0.749666 3 Cl px
67 0.687404 3 Cl px 120 0.583083 5 Cl pz
63 -0.537977 3 Cl pz 115 -0.522916 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184399D+00
MO Center= 8.3D-01, 3.3D-01, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.518515 2 C s 14 -1.942236 1 C s
37 -1.686239 2 C s 71 -1.463931 3 Cl py
10 1.330014 1 C s 70 1.240072 3 Cl px
68 1.203529 3 Cl py 67 -1.178328 3 Cl px
38 0.894816 2 C px 73 -0.832825 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200988D+00
MO Center= -4.9D-01, 4.6D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.525077 5 Cl pz 114 -1.376777 5 Cl pz
72 -1.106315 3 Cl pz 69 0.972339 3 Cl pz
120 -0.925478 5 Cl pz 115 0.756551 5 Cl px
112 -0.683286 5 Cl px 75 0.676629 3 Cl pz
70 -0.548716 3 Cl px 108 0.535533 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.217140D+00
MO Center= -1.2D-01, 3.5D-01, -3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.789457 1 C s 41 -1.626531 2 C s
76 -1.342433 3 Cl s 15 1.196321 1 C px
91 -1.183593 4 H s 42 1.072360 2 C px
115 -1.063471 5 Cl px 112 0.920487 5 Cl px
37 0.912800 2 C s 116 -0.875108 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.237896D+00
MO Center= 1.3D+00, 2.1D-01, -6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.689968 3 Cl d -1 83 0.539999 3 Cl d 1
84 -0.473845 3 Cl d 2 86 -0.463869 3 Cl d -1
88 -0.354153 3 Cl d 1 89 0.313058 3 Cl d 2
117 -0.238889 5 Cl pz 127 -0.232511 5 Cl d 0
82 0.224243 3 Cl d 0 114 0.214118 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250266D+00
MO Center= 8.4D-02, 3.2D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.925284 5 Cl py 113 -0.831479 5 Cl py
14 -0.765006 1 C s 76 0.738435 3 Cl s
42 -0.732617 2 C px 41 0.552620 2 C s
91 0.554251 4 H s 119 -0.552213 5 Cl py
70 0.539205 3 Cl px 82 0.469418 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.274916D+00
MO Center= -1.3D+00, 4.2D-01, 5.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.763357 5 Cl d 0 132 -0.506873 5 Cl d 0
125 -0.408466 5 Cl d -2 128 0.399573 5 Cl d 1
126 -0.361881 5 Cl d -1 130 0.271497 5 Cl d -2
133 -0.264340 5 Cl d 1 72 0.247826 3 Cl pz
44 -0.244457 2 C pz 131 0.241982 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.300021D+00
MO Center= -3.5D-01, 2.9D-01, 9.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.188714 2 C s 14 -6.422319 1 C s
15 -1.583703 1 C px 42 -1.361509 2 C px
37 -1.224893 2 C s 71 -1.152118 3 Cl py
17 0.956454 1 C pz 76 -0.948510 3 Cl s
68 0.812821 3 Cl py 10 0.784773 1 C s
Vector 95 Occ=0.000000D+00 E= 2.309558D+00
MO Center= -6.0D-01, 4.5D-01, 1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.068902 5 Cl s 16 -1.568812 1 C py
115 -1.081209 5 Cl px 112 0.891179 5 Cl px
116 0.803033 5 Cl py 93 -0.760885 4 H s
76 0.737522 3 Cl s 71 0.731555 3 Cl py
14 -0.663859 1 C s 41 -0.647568 2 C s
Vector 96 Occ=0.000000D+00 E= 2.367225D+00
MO Center= 3.3D-01, 2.9D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.618772 3 Cl d 0 87 -0.545114 3 Cl d 0
126 -0.477817 5 Cl d -1 81 -0.385546 3 Cl d -1
131 0.387067 5 Cl d -1 80 -0.361868 3 Cl d -2
86 0.343103 3 Cl d -1 128 -0.341292 5 Cl d 1
85 0.319846 3 Cl d -2 129 0.312497 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414868D+00
MO Center= -4.2D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.638458 5 Cl d -1 131 -0.582426 5 Cl d -1
82 0.477306 3 Cl d 0 87 -0.473005 3 Cl d 0
128 0.397789 5 Cl d 1 129 -0.384371 5 Cl d 2
133 -0.368151 5 Cl d 1 134 0.352759 5 Cl d 2
13 -0.335337 1 C pz 40 0.312175 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.420078D+00
MO Center= 6.2D-01, 1.9D-01, -3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.427278 3 Cl s 121 -2.289283 5 Cl s
14 -2.167263 1 C s 10 -1.957744 1 C s
16 1.948203 1 C py 43 -1.870954 2 C py
42 -1.762987 2 C px 37 1.485617 2 C s
44 1.378333 2 C pz 15 -1.196833 1 C px
Vector 99 Occ=0.000000D+00 E= 2.424670D+00
MO Center= 3.2D-01, 2.8D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.871113 2 C s 76 -4.646016 3 Cl s
14 -4.448188 1 C s 121 4.060027 5 Cl s
37 -3.173640 2 C s 16 -2.648563 1 C py
10 2.371373 1 C s 43 2.279826 2 C py
60 1.109145 3 Cl s 71 -1.092519 3 Cl py
Vector 100 Occ=0.000000D+00 E= 2.448578D+00
MO Center= -8.0D-01, 2.2D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.727243 1 C s 37 -3.505334 2 C s
11 1.859351 1 C px 14 -1.864691 1 C s
38 1.684859 2 C px 91 -1.442625 4 H s
16 0.987637 1 C py 76 0.974811 3 Cl s
13 -0.918930 1 C pz 92 0.811693 4 H s
Vector 101 Occ=0.000000D+00 E= 2.547452D+00
MO Center= -4.0D-01, -3.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.565133 1 C s 41 -4.245670 2 C s
91 2.324162 4 H s 12 1.932498 1 C py
37 1.625607 2 C s 60 -1.483170 3 Cl s
105 -1.444480 5 Cl s 121 -0.879362 5 Cl s
71 0.867031 3 Cl py 42 0.845691 2 C px
Vector 102 Occ=0.000000D+00 E= 2.587311D+00
MO Center= 1.1D-01, -8.6D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025943 2 C pz 9 0.884964 1 C pz
32 -0.843187 2 C pz 5 -0.733965 1 C pz
34 0.508484 2 C px 40 -0.501241 2 C pz
7 0.438246 1 C px 30 -0.419192 2 C px
3 -0.370644 1 C px 72 -0.345232 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.715235D+00
MO Center= 1.3D-01, -9.4D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.800599 1 C s 41 -7.532977 2 C s
10 -4.714016 1 C s 91 3.781402 4 H s
60 2.122887 3 Cl s 39 -1.734179 2 C py
12 1.619566 1 C py 38 -1.608073 2 C px
42 1.489002 2 C px 40 1.270304 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.735998D+00
MO Center= -3.4D-01, -2.0D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.043402 1 C s 41 -6.580227 2 C s
10 -6.064925 1 C s 37 5.339404 2 C s
60 -3.328839 3 Cl s 105 3.047100 5 Cl s
116 -2.030475 5 Cl py 42 1.997286 2 C px
71 1.632460 3 Cl py 91 1.579842 4 H s
Vector 105 Occ=0.000000D+00 E= 2.760612D+00
MO Center= -1.2D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.241310 1 C pz 36 -1.121384 2 C pz
5 -0.855847 1 C pz 32 0.753167 2 C pz
7 0.621192 1 C px 34 -0.560867 2 C px
17 0.509334 1 C pz 13 -0.476607 1 C pz
44 -0.478301 2 C pz 40 0.451714 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921620D+00
MO Center= 6.3D-03, -8.5D-01, 2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.307037 2 C s 41 -5.012099 2 C s
14 3.835302 1 C s 10 -3.403888 1 C s
91 -1.735390 4 H s 12 -1.610731 1 C py
11 -1.588238 1 C px 15 1.574976 1 C px
60 -1.404679 3 Cl s 13 1.232594 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.970036D+00
MO Center= 9.4D-02, -8.6D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.442450 2 C s 14 -3.479855 1 C s
37 -2.436119 2 C s 10 2.093559 1 C s
15 -1.411531 1 C px 42 -1.128729 2 C px
60 0.980361 3 Cl s 11 0.963610 1 C px
35 -0.931503 2 C py 26 0.889879 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974145D+00
MO Center= 7.8D-02, -9.2D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.536119 1 C d 0 48 -0.464651 2 C d 1
21 0.403876 1 C d 1 47 -0.403820 2 C d 0
49 0.393371 2 C d 2 52 0.371672 2 C d 0
46 -0.333142 2 C d -1 53 0.325853 2 C d 1
25 -0.309780 1 C d 0 40 -0.260376 2 C pz
Vector 109 Occ=0.000000D+00 E= 3.100470D+00
MO Center= -1.0D-01, -8.5D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.369167 2 C s 14 -4.873610 1 C s
37 -3.647657 2 C s 10 2.909960 1 C s
91 -1.772091 4 H s 8 -1.066353 1 C py
42 -1.053612 2 C px 60 1.047025 3 Cl s
15 -0.946513 1 C px 76 -0.899571 3 Cl s
Vector 110 Occ=0.000000D+00 E= 3.102793D+00
MO Center= 3.1D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.577010 1 C d -1 46 0.575635 2 C d -1
47 -0.451197 2 C d 0 45 0.363840 2 C d -2
24 -0.313914 1 C d -1 22 -0.307607 1 C d 2
52 0.301578 2 C d 0 21 0.297924 1 C d 1
51 -0.272159 2 C d -1 13 -0.219763 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.215081D+00
MO Center= -3.8D-01, -8.7D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.258431 2 C s 105 -2.069143 5 Cl s
8 1.614495 1 C py 11 -1.544904 1 C px
41 -1.511535 2 C s 116 1.303962 5 Cl py
14 1.162142 1 C s 7 -1.103897 1 C px
23 -1.091286 1 C d -2 115 -1.001325 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.278596D+00
MO Center= 7.5D-02, -9.5D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.119208 2 C s 60 -2.101751 3 Cl s
91 -1.355884 4 H s 92 -1.162460 4 H s
8 -1.126553 1 C py 39 0.992253 2 C py
16 -0.975464 1 C py 98 -0.950203 4 H py
70 0.895003 3 Cl px 12 -0.864568 1 C py
Vector 113 Occ=0.000000D+00 E= 3.291014D+00
MO Center= 1.0D-01, -7.6D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.775900 1 C s 14 -4.202731 1 C s
41 2.533005 2 C s 37 -2.082417 2 C s
91 -1.834798 4 H s 105 -1.540360 5 Cl s
34 1.527450 2 C px 60 -1.016306 3 Cl s
38 0.982951 2 C px 36 -0.894506 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.302753D+00
MO Center= -3.5D-02, -9.3D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.631522 1 C d -1 46 -0.623802 2 C d -1
19 0.608792 1 C d -1 51 0.541497 2 C d -1
40 0.342622 2 C pz 18 0.340376 1 C d -2
50 0.335434 2 C d -2 13 -0.328496 1 C pz
52 -0.329580 2 C d 0 9 0.324114 1 C pz
Vector 115 Occ=0.000000D+00 E= 3.363351D+00
MO Center= -3.7D-02, -8.9D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -6.152300 2 C s 10 5.759904 1 C s
14 -5.295032 1 C s 41 4.823145 2 C s
38 2.572935 2 C px 11 2.043123 1 C px
42 -1.580995 2 C px 7 1.413734 1 C px
13 -1.222873 1 C pz 40 -1.154122 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.543070D+00
MO Center= -1.8D-01, -8.4D-01, 3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.129928 2 C s 14 -4.538018 1 C s
38 2.772945 2 C px 37 -2.736734 2 C s
11 2.625337 1 C px 10 2.461747 1 C s
60 -2.460356 3 Cl s 91 2.204568 4 H s
7 2.032638 1 C px 27 1.842708 1 C d 2
Vector 117 Occ=0.000000D+00 E= 3.546585D+00
MO Center= 1.3D-02, -9.1D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.721804 1 C pz 52 -0.620283 2 C d 0
47 0.598922 2 C d 0 40 -0.575880 2 C pz
25 -0.525259 1 C d 0 26 -0.522273 1 C d 1
20 0.512235 1 C d 0 21 0.506797 1 C d 1
53 -0.485008 2 C d 1 48 0.481312 2 C d 1
Vector 118 Occ=0.000000D+00 E= 3.717210D+00
MO Center= -9.1D-02, -9.4D-01, 3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.343596 2 C s 14 -2.769646 1 C s
23 -2.008136 1 C d -2 121 1.903375 5 Cl s
76 -1.482039 3 Cl s 50 -1.423612 2 C d -2
37 -1.260850 2 C s 16 -1.236074 1 C py
12 -1.145963 1 C py 39 1.118712 2 C py
Vector 119 Occ=0.000000D+00 E= 3.841303D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.019072 4 H pz 99 -0.851996 4 H pz
94 0.511298 4 H px 97 -0.427981 4 H px
13 0.357865 1 C pz 19 0.323075 1 C d -1
24 -0.305104 1 C d -1 20 -0.300899 1 C d 0
25 0.288782 1 C d 0 95 0.274269 4 H py
Vector 120 Occ=0.000000D+00 E= 3.949808D+00
MO Center= -8.8D-01, -1.7D+00, 9.1D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.992492 1 C s 37 -2.588732 2 C s
11 2.463898 1 C px 38 1.758510 2 C px
121 1.209088 5 Cl s 94 1.057242 4 H px
97 -1.052873 4 H px 40 -1.001358 2 C pz
13 -0.987460 1 C pz 12 -0.927163 1 C py
Vector 121 Occ=0.000000D+00 E= 4.336845D+00
MO Center= -2.1D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.709242 1 C s 7 -1.357900 1 C px
37 -1.363875 2 C s 91 -1.289080 4 H s
34 -1.273497 2 C px 60 1.103836 3 Cl s
76 -1.059160 3 Cl s 121 1.057109 5 Cl s
105 -0.950266 5 Cl s 92 -0.924660 4 H s
Vector 122 Occ=0.000000D+00 E= 4.799097D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.855061 1 C s 92 -1.368941 4 H s
41 1.324760 2 C s 16 -1.262336 1 C py
7 1.223899 1 C px 14 -1.131004 1 C s
34 1.122474 2 C px 60 -1.047895 3 Cl s
121 0.989825 5 Cl s 8 0.962087 1 C py
Vector 123 Occ=0.000000D+00 E= 9.582066D+00
MO Center= 3.6D-01, 3.3D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.515908 3 Cl s 14 2.493021 1 C s
57 -2.103388 3 Cl s 76 -2.041304 3 Cl s
103 1.975120 5 Cl s 102 -1.655128 5 Cl s
59 -1.638347 3 Cl s 60 1.437691 3 Cl s
104 -1.287491 5 Cl s 121 -1.201472 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.684388D+00
MO Center= -3.9D-01, 3.8D-01, 9.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.538284 5 Cl s 76 2.404252 3 Cl s
121 -2.134153 5 Cl s 102 -2.109618 5 Cl s
58 -2.008307 3 Cl s 104 -1.680560 5 Cl s
57 1.664428 3 Cl s 14 -1.437854 1 C s
105 1.363584 5 Cl s 42 -1.327958 2 C px
Vector 125 Occ=0.000000D+00 E= 2.315752D+01
MO Center= 1.2D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.682150 2 C s 28 1.558016 2 C s
14 -1.413051 1 C s 2 -1.391287 1 C s
1 1.289398 1 C s 41 1.191020 2 C s
42 -0.545690 2 C px 33 0.531493 2 C s
91 -0.524191 4 H s 37 -0.442647 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376520D+01
MO Center= -9.1D-02, -8.9D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.731526 1 C s 1 -1.567303 1 C s
29 -1.434449 2 C s 28 1.298058 2 C s
6 -0.677598 1 C s 33 0.546777 2 C s
10 -0.476562 1 C s 14 -0.455456 1 C s
34 -0.436550 2 C px 7 -0.387123 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558077D+01
MO Center= 1.4D-02, 3.6D-01, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.139516 3 Cl pz 63 2.118749 3 Cl pz
111 2.093019 5 Cl pz 108 2.072003 5 Cl pz
69 -1.504783 3 Cl pz 114 -1.467700 5 Cl pz
64 1.069448 3 Cl px 61 1.059070 3 Cl px
109 1.046661 5 Cl px 106 1.036154 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569169D+01
MO Center= 7.7D-01, 2.9D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.195266 3 Cl py 62 2.176469 3 Cl py
64 -1.993890 3 Cl px 61 -1.976422 3 Cl px
68 -1.562227 3 Cl py 67 1.411057 3 Cl px
109 1.174762 5 Cl px 106 1.164007 5 Cl px
110 1.044445 5 Cl py 107 1.035013 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569679D+01
MO Center= -4.7D-02, 3.6D-01, -7.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.176868 5 Cl pz 108 -2.157361 5 Cl pz
66 2.118908 3 Cl pz 63 2.100625 3 Cl pz
114 1.540672 5 Cl pz 69 -1.504097 3 Cl pz
109 -1.019781 5 Cl px 106 -1.010651 5 Cl px
64 0.964304 3 Cl px 61 0.955993 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584572D+01
MO Center= -8.0D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.587881 1 C s 41 -2.377640 2 C s
109 -1.912970 5 Cl px 106 -1.898498 5 Cl px
110 -1.790940 5 Cl py 107 -1.777542 5 Cl py
111 1.438896 5 Cl pz 108 1.428051 5 Cl pz
112 1.369915 5 Cl px 65 1.318966 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.665082D+01
MO Center= -3.2D-01, 3.6D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.105865 5 Cl py 110 2.105411 5 Cl py
106 -1.704534 5 Cl px 109 -1.704436 5 Cl px
113 -1.615505 5 Cl py 62 1.416003 3 Cl py
65 1.414762 3 Cl py 61 1.384038 3 Cl px
64 1.383280 3 Cl px 112 1.304241 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.719974D+01
MO Center= 2.8D-01, 3.1D-01, -2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.969526 2 C s 14 -2.669844 1 C s
37 -2.563684 2 C s 10 2.049682 1 C s
60 1.951225 3 Cl s 61 -1.748158 3 Cl px
64 -1.738290 3 Cl px 107 1.744370 5 Cl py
110 1.735492 5 Cl py 62 -1.720441 3 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148799D+02
MO Center= 3.4D-01, 3.2D-01, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.501886 3 Cl s 55 -1.207078 3 Cl s
101 1.194429 5 Cl s 57 -1.141632 3 Cl s
100 -0.960122 5 Cl s 102 -0.906827 5 Cl s
58 0.782462 3 Cl s 103 0.620058 5 Cl s
14 0.550001 1 C s 76 -0.459617 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149914D+02
MO Center= -3.8D-01, 3.9D-01, 8.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.502558 5 Cl s 100 -1.207222 5 Cl s
56 -1.195473 3 Cl s 102 -1.145140 5 Cl s
55 0.960346 3 Cl s 57 0.912232 3 Cl s
103 0.789291 5 Cl s 58 -0.630375 3 Cl s
76 0.559101 3 Cl s 121 -0.496522 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007448D+02
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007090D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.962188D+00
MO Center= 5.9D-01, -8.9D-01, -6.1D-02, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.560963 2 C s 29 0.460460 2 C s
1 0.052860 1 C s 2 0.043862 1 C s
14 -0.033890 1 C s 41 0.029281 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958348D+00
MO Center= -5.6D-01, -9.0D-01, 5.2D-01, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560772 1 C s 2 0.460176 1 C s
28 -0.053094 2 C s 29 -0.043125 2 C s
Vector 5 Occ=1.000000D+00 E=-9.236646D+00
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610043 3 Cl s 57 0.496256 3 Cl s
56 -0.326373 3 Cl s 55 -0.121764 3 Cl s
59 0.062919 3 Cl s 76 0.051351 3 Cl s
14 -0.040367 1 C s 60 -0.029785 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.201339D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610073 5 Cl s 102 0.496235 5 Cl s
101 -0.326370 5 Cl s 100 -0.121763 5 Cl s
104 0.062966 5 Cl s 121 0.040537 5 Cl s
105 -0.029874 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.063204D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.818241 3 Cl py 61 0.719478 3 Cl px
63 -0.574441 3 Cl pz 65 0.220759 3 Cl py
64 0.194110 3 Cl px 66 -0.154981 3 Cl pz
68 0.036294 3 Cl py 67 0.031900 3 Cl px
69 -0.025473 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.052126D+00
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.871365 3 Cl px 62 -0.860616 3 Cl py
64 0.235015 3 Cl px 65 -0.232117 3 Cl py
63 -0.134479 3 Cl pz 67 0.038307 3 Cl px
68 -0.037863 3 Cl py 66 -0.036270 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.052007D+00
MO Center= 1.6D+00, 2.1D-01, -8.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.081546 3 Cl pz 61 0.490696 3 Cl px
62 0.327826 3 Cl py 66 0.291697 3 Cl pz
64 0.132343 3 Cl px 65 0.088416 3 Cl py
69 0.047564 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028021D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.979528 5 Cl py 106 -0.739251 5 Cl px
110 0.264269 5 Cl py 109 -0.199446 5 Cl px
108 0.105780 5 Cl pz 113 0.043509 5 Cl py
112 -0.032828 5 Cl px 111 0.028540 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.017147D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.070767 5 Cl pz 106 0.536391 5 Cl px
107 0.289182 5 Cl py 111 0.288789 5 Cl pz
109 0.144666 5 Cl px 110 0.077993 5 Cl py
114 0.047153 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.016387D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.826706 5 Cl px 107 0.688712 5 Cl py
108 -0.600131 5 Cl pz 109 0.222966 5 Cl px
110 0.185745 5 Cl py 111 -0.161857 5 Cl pz
112 0.036370 5 Cl px 113 0.030308 5 Cl py
114 -0.026404 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.424195D-01
MO Center= 9.2D-01, -1.1D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.487280 3 Cl s 60 0.443265 3 Cl s
58 -0.321985 3 Cl s 14 0.266957 1 C s
33 0.227710 2 C s 76 -0.201916 3 Cl s
57 -0.174266 3 Cl s 104 0.156598 5 Cl s
6 0.143072 1 C s 105 0.140020 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.996718D-01
MO Center= -8.3D-01, 7.1D-02, 4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.479306 5 Cl s 105 0.441098 5 Cl s
103 -0.317858 5 Cl s 59 -0.252857 3 Cl s
60 -0.222164 3 Cl s 6 0.219885 1 C s
102 -0.172688 5 Cl s 58 0.165087 3 Cl s
41 0.155195 2 C s 121 -0.147857 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.727334D-01
MO Center= -2.9D-01, -5.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.320182 1 C s 104 -0.318647 5 Cl s
105 -0.316422 5 Cl s 33 0.274775 2 C s
103 0.206025 5 Cl s 59 -0.198742 3 Cl s
60 -0.197265 3 Cl s 10 0.192848 1 C s
37 0.144888 2 C s 58 0.127093 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.155893D-01
MO Center= 2.6D-01, -4.2D-01, -1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275046 3 Cl s 41 -0.269271 2 C s
33 0.261236 2 C s 14 0.237347 1 C s
59 -0.221055 3 Cl s 37 0.219932 2 C s
6 -0.196427 1 C s 10 -0.171832 1 C s
91 -0.165485 4 H s 71 -0.162166 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.420194D-01
MO Center= 2.2D-01, -2.9D-01, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.245846 3 Cl py 7 0.198628 1 C px
116 0.190098 5 Cl py 34 -0.185548 2 C px
60 0.166616 3 Cl s 62 -0.163097 3 Cl py
3 0.140434 1 C px 70 0.140904 3 Cl px
72 -0.135113 3 Cl pz 30 -0.129124 2 C px
Vector 18 Occ=1.000000D+00 E=-4.243506D-01
MO Center= -9.4D-01, -2.9D-01, 5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.284499 2 C s 115 0.259402 5 Cl px
8 0.242933 1 C py 14 -0.237185 1 C s
116 -0.222503 5 Cl py 105 -0.192537 5 Cl s
106 -0.168966 5 Cl px 4 0.162303 1 C py
91 -0.145425 4 H s 107 0.146024 5 Cl py
Vector 19 Occ=1.000000D+00 E=-3.670227D-01
MO Center= 6.3D-01, -2.0D-01, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.345901 3 Cl pz 63 -0.213009 3 Cl pz
75 0.178074 3 Cl pz 70 0.171424 3 Cl px
36 0.167968 2 C pz 117 0.160050 5 Cl pz
69 0.156471 3 Cl pz 9 0.141779 1 C pz
32 0.106618 2 C pz 61 -0.105669 3 Cl px
Vector 20 Occ=1.000000D+00 E=-3.362180D-01
MO Center= 1.3D+00, -1.3D-02, -6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.487528 1 C s 41 -0.474933 2 C s
70 0.407152 3 Cl px 71 -0.311596 3 Cl py
61 -0.250653 3 Cl px 73 0.230942 3 Cl px
62 0.194622 3 Cl py 67 0.187255 3 Cl px
37 0.185453 2 C s 74 -0.183951 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.215640D-01
MO Center= -5.0D-01, 1.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.369018 5 Cl pz 72 -0.282604 3 Cl pz
108 -0.228000 5 Cl pz 120 0.210368 5 Cl pz
115 0.185369 5 Cl px 63 0.174403 3 Cl pz
114 0.168396 5 Cl pz 75 -0.164319 3 Cl pz
70 -0.138687 3 Cl px 69 -0.130972 3 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.861763D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.484331 2 C s 14 0.460178 1 C s
115 0.357957 5 Cl px 116 0.327297 5 Cl py
117 -0.268243 5 Cl pz 118 0.232937 5 Cl px
106 -0.219910 5 Cl px 119 0.207926 5 Cl py
107 -0.204197 5 Cl py 120 -0.173156 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.317981D-01
MO Center= -2.4D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.289605 5 Cl pz 72 0.220625 3 Cl pz
9 -0.209655 1 C pz 120 0.206541 5 Cl pz
36 -0.191250 2 C pz 13 -0.179557 1 C pz
108 -0.175050 5 Cl pz 40 -0.161413 2 C pz
75 0.160541 3 Cl pz 115 0.145685 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.620578D-01
MO Center= 5.6D-01, -7.3D-01, -8.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.362374 2 C s 121 0.324632 5 Cl s
76 -0.320423 3 Cl s 35 -0.261770 2 C py
71 0.260349 3 Cl py 16 -0.255925 1 C py
39 -0.252866 2 C py 74 0.223816 3 Cl py
42 0.199974 2 C px 38 0.190876 2 C px
Vector 25 Occ=0.000000D+00 E=-4.477599D-02
MO Center= 9.9D-02, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.478819 1 C pz 44 -0.475403 2 C pz
40 -0.423074 2 C pz 13 0.383315 1 C pz
36 -0.277244 2 C pz 9 0.249617 1 C pz
15 0.230165 1 C px 42 -0.226812 2 C px
38 -0.207707 2 C px 11 0.187745 1 C px
Vector 26 Occ=0.000000D+00 E=-2.888241D-02
MO Center= 3.9D-01, 2.2D-01, -2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.395234 2 C s 76 -1.971227 3 Cl s
121 -1.215284 5 Cl s 14 0.811904 1 C s
78 0.597123 3 Cl py 37 0.581369 2 C s
16 0.552192 1 C py 77 0.512818 3 Cl px
42 0.500132 2 C px 43 0.492630 2 C py
Vector 27 Occ=0.000000D+00 E=-1.024785D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.558477 4 H s 14 -1.758433 1 C s
10 -0.766850 1 C s 15 0.704916 1 C px
16 0.644789 1 C py 121 0.603029 5 Cl s
92 0.576600 4 H s 17 -0.527420 1 C pz
76 -0.436223 3 Cl s 123 -0.367884 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.753449D-03
MO Center= -8.5D-02, 2.5D-01, -2.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.734890 1 C s 41 -7.570334 2 C s
121 -3.258899 5 Cl s 16 2.325984 1 C py
76 1.902918 3 Cl s 42 1.444170 2 C px
43 -1.299848 2 C py 93 1.171582 4 H s
123 1.066510 5 Cl py 17 -1.000208 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.431482D-02
MO Center= 1.0D+00, 5.9D-03, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.660032 1 C s 76 -4.274010 3 Cl s
42 2.858467 2 C px 121 2.525571 5 Cl s
43 2.316288 2 C py 16 -2.262334 1 C py
44 -2.049222 2 C pz 15 1.628555 1 C px
93 -1.613929 4 H s 78 1.209566 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.907583D-02
MO Center= -1.2D-01, -7.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.497151 2 C s 14 -8.225037 1 C s
15 -3.989443 1 C px 42 -2.865417 2 C px
17 1.931809 1 C pz 93 -1.466472 4 H s
44 1.382364 2 C pz 121 -1.348196 5 Cl s
123 0.874609 5 Cl py 119 -0.408525 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.828688D-02
MO Center= 4.9D-02, -2.5D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.527915 3 Cl pz 17 0.434782 1 C pz
124 0.367230 5 Cl pz 77 0.269720 3 Cl px
75 -0.258572 3 Cl pz 120 -0.234522 5 Cl pz
15 0.211681 1 C px 122 0.186464 5 Cl px
13 -0.157514 1 C pz 78 0.144555 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.453988D-02
MO Center= -1.6D-01, 1.2D-01, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.783590 2 C s 14 -2.026512 1 C s
121 -1.748516 5 Cl s 16 1.634444 1 C py
42 -1.356186 2 C px 15 -1.260232 1 C px
78 -0.981334 3 Cl py 122 -0.832660 5 Cl px
77 0.777485 3 Cl px 44 0.694268 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.883744D-02
MO Center= 4.2D-01, -7.3D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.096087 3 Cl pz 17 -0.773305 1 C pz
77 0.540833 3 Cl px 124 -0.508641 5 Cl pz
75 -0.392342 3 Cl pz 15 -0.359140 1 C px
78 0.291686 3 Cl py 44 0.262909 2 C pz
120 0.260873 5 Cl pz 122 -0.255780 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.998253D-02
MO Center= -1.8D-01, 1.2D-01, 6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.495644 1 C s 76 -2.350528 3 Cl s
93 -1.719105 4 H s 43 1.381153 2 C py
42 1.215315 2 C px 16 -1.104447 1 C py
44 -0.982651 2 C pz 41 -0.970680 2 C s
92 -0.858545 4 H s 122 0.630471 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.958900D-02
MO Center= -6.2D-01, -2.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.611352 2 C s 14 -12.011634 1 C s
76 -4.604060 3 Cl s 43 3.012824 2 C py
15 -1.774031 1 C px 16 -1.634830 1 C py
93 1.361187 4 H s 17 1.350060 1 C pz
10 1.253892 1 C s 123 -1.210924 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.174332D-02
MO Center= -7.5D-01, -2.3D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.482329 5 Cl pz 17 -1.001142 1 C pz
44 -0.738771 2 C pz 122 0.732814 5 Cl px
79 0.724808 3 Cl pz 15 -0.476459 1 C px
120 -0.415472 5 Cl pz 77 0.374023 3 Cl px
123 0.371333 5 Cl py 42 -0.330754 2 C px
Vector 37 Occ=0.000000D+00 E= 1.017910D-01
MO Center= -4.3D-02, -9.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.270377 1 C s 41 -11.091995 2 C s
15 4.444471 1 C px 16 4.135903 1 C py
121 -4.072519 5 Cl s 93 3.894366 4 H s
17 -3.320583 1 C pz 122 -1.560144 5 Cl px
43 -1.067591 2 C py 77 0.940388 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.128753D-01
MO Center= -8.6D-01, -1.6D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.851256 1 C s 121 5.001380 5 Cl s
16 -4.375084 1 C py 15 3.954411 1 C px
41 -3.846890 2 C s 76 -3.343164 3 Cl s
93 -3.146254 4 H s 42 3.115681 2 C px
43 2.575730 2 C py 44 -2.246830 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.191163D-01
MO Center= 5.3D-01, -1.2D+00, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.183918 2 C s 14 -12.723521 1 C s
16 -6.841489 1 C py 43 5.783828 2 C py
76 -4.928560 3 Cl s 121 3.882767 5 Cl s
93 -3.795979 4 H s 42 -3.491099 2 C px
17 2.885438 1 C pz 15 -2.109327 1 C px
Vector 40 Occ=0.000000D+00 E= 1.357032D-01
MO Center= 2.7D-01, -7.2D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.859563 2 C pz 17 -3.468139 1 C pz
42 1.900544 2 C px 79 -1.837618 3 Cl pz
15 -1.684580 1 C px 124 1.374635 5 Cl pz
43 1.015368 2 C py 77 -0.919192 3 Cl px
16 -0.873441 1 C py 122 0.680582 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.394079D-01
MO Center= -5.0D-01, -1.2D+00, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.704242 4 H s 41 -5.299425 2 C s
15 4.124362 1 C px 14 -3.473012 1 C s
17 -2.616936 1 C pz 16 2.122470 1 C py
92 1.317350 4 H s 43 1.221657 2 C py
121 1.059269 5 Cl s 37 0.971613 2 C s
Vector 42 Occ=0.000000D+00 E= 1.604563D-01
MO Center= 3.3D-01, -5.2D-01, -3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.220003 1 C s 76 -14.924345 3 Cl s
41 -13.118926 2 C s 42 12.194604 2 C px
44 -7.477877 2 C pz 121 -7.069038 5 Cl s
43 5.292685 2 C py 15 3.699854 1 C px
78 3.208489 3 Cl py 123 2.267386 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.746130D-01
MO Center= 1.4D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -67.752270 2 C s 14 62.970525 1 C s
15 16.551171 1 C px 42 15.890254 2 C px
17 -8.449898 1 C pz 44 -7.990711 2 C pz
76 2.713233 3 Cl s 77 -1.933732 3 Cl px
93 1.499006 4 H s 122 -1.117547 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.157554D-01
MO Center= 9.3D-02, -8.8D-02, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.214020 3 Cl s 121 -22.519863 5 Cl s
41 -15.095825 2 C s 43 -14.399513 2 C py
16 14.079960 1 C py 42 -9.562858 2 C px
44 8.611530 2 C pz 15 -8.446381 1 C px
14 7.983578 1 C s 123 4.930414 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.242279D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -28.687970 2 C s 14 27.462292 1 C s
121 12.803674 5 Cl s 16 -12.435041 1 C py
42 9.787390 2 C px 15 9.527741 1 C px
44 -6.450479 2 C pz 43 5.689715 2 C py
93 -5.566476 4 H s 92 -4.733288 4 H s
Vector 46 Occ=0.000000D+00 E= 2.820408D-01
MO Center= -1.9D-01, -3.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -34.211826 2 C s 14 31.944505 1 C s
15 8.534099 1 C px 42 7.401413 2 C px
17 -5.843913 1 C pz 16 5.792874 1 C py
10 -5.467971 1 C s 121 -5.138023 5 Cl s
37 4.441154 2 C s 93 3.747045 4 H s
Vector 47 Occ=0.000000D+00 E= 3.350133D-01
MO Center= 4.7D-02, 1.2D-02, -2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.439191 2 C s 87 0.312533 3 Cl d 0
88 0.299527 3 Cl d 1 133 -0.255728 5 Cl d 1
76 -0.245793 3 Cl s 16 -0.239849 1 C py
131 -0.216228 5 Cl d -1 134 0.214456 5 Cl d 2
14 -0.209486 1 C s 75 -0.205621 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.391937D-01
MO Center= 3.3D-01, -6.4D-02, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.180685 1 C s 41 -6.709043 2 C s
42 4.776466 2 C px 16 -3.835299 1 C py
76 -3.825063 3 Cl s 44 -3.065587 2 C pz
93 -3.057166 4 H s 43 2.499988 2 C py
92 -2.105952 4 H s 78 1.360714 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.593882D-01
MO Center= 7.1D-01, 2.1D-01, -4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.532148 3 Cl d -1 79 -0.486773 3 Cl pz
75 0.449409 3 Cl pz 44 0.350415 2 C pz
124 -0.304523 5 Cl pz 120 0.297739 5 Cl pz
14 -0.272055 1 C s 131 0.264747 5 Cl d -1
89 -0.242988 3 Cl d 2 77 -0.239395 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.648286D-01
MO Center= 9.6D-02, 2.1D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.239283 2 C s 14 5.176708 1 C s
42 2.369643 2 C px 77 -1.288474 3 Cl px
73 1.079794 3 Cl px 118 -1.079343 5 Cl px
44 -1.019726 2 C pz 119 1.007981 5 Cl py
37 0.985644 2 C s 16 0.944231 1 C py
Vector 51 Occ=0.000000D+00 E= 3.796571D-01
MO Center= 5.3D-01, 3.2D-01, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.022560 2 C s 76 -5.053568 3 Cl s
14 -3.637941 1 C s 43 2.339812 2 C py
92 1.298280 4 H s 74 1.281597 3 Cl py
123 -0.874328 5 Cl py 93 0.867910 4 H s
15 0.841024 1 C px 44 -0.791655 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.867340D-01
MO Center= -2.2D-02, 2.1D-01, -4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.796992 3 Cl pz 79 -0.629361 3 Cl pz
132 -0.392045 5 Cl d 0 73 0.377138 3 Cl px
120 -0.315687 5 Cl pz 72 -0.310259 3 Cl pz
133 -0.310338 5 Cl d 1 77 -0.303801 3 Cl px
87 -0.293960 3 Cl d 0 88 -0.294401 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.899820D-01
MO Center= -2.3D-01, 2.7D-01, 3.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.876860 1 C s 41 -8.599739 2 C s
76 4.155366 3 Cl s 121 -4.044923 5 Cl s
16 2.419223 1 C py 43 -2.389253 2 C py
37 1.643189 2 C s 11 -1.280427 1 C px
119 1.281397 5 Cl py 78 -1.133912 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.033628D-01
MO Center= -3.3D-01, 3.9D-01, 6.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.022337 3 Cl pz 79 -0.958107 3 Cl pz
44 0.794018 2 C pz 17 -0.766158 1 C pz
124 0.532851 5 Cl pz 73 0.510302 3 Cl px
77 -0.479683 3 Cl px 42 0.441123 2 C px
72 -0.405946 3 Cl pz 131 -0.406191 5 Cl d -1
Vector 55 Occ=0.000000D+00 E= 4.113203D-01
MO Center= -4.9D-01, 3.6D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.011235 3 Cl s 10 3.639598 1 C s
37 -2.674855 2 C s 42 -2.233319 2 C px
119 2.048229 5 Cl py 15 -1.953130 1 C px
121 -1.883402 5 Cl s 92 -1.661565 4 H s
43 -1.626726 2 C py 44 1.557461 2 C pz
Vector 56 Occ=0.000000D+00 E= 4.207427D-01
MO Center= -3.9D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.465915 5 Cl pz 124 -0.987244 5 Cl pz
75 0.966949 3 Cl pz 118 0.710868 5 Cl px
117 -0.671100 5 Cl pz 73 0.491435 3 Cl px
72 -0.483709 3 Cl pz 122 -0.480864 5 Cl px
79 -0.468136 3 Cl pz 119 0.400348 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.219945D-01
MO Center= -4.0D-01, -1.0D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.509332 2 C s 14 1.443598 1 C s
118 -1.189892 5 Cl px 73 1.166875 3 Cl px
11 -0.863917 1 C px 92 -0.862667 4 H s
76 -0.791307 3 Cl s 15 0.694399 1 C px
120 0.646011 5 Cl pz 10 -0.632253 1 C s
Vector 58 Occ=0.000000D+00 E= 4.590520D-01
MO Center= 6.7D-02, -2.3D-01, 2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.007111 2 C s 76 -5.852541 3 Cl s
16 -3.590727 1 C py 14 -2.990248 1 C s
43 2.776955 2 C py 37 2.651567 2 C s
93 -2.119191 4 H s 74 1.839898 3 Cl py
121 1.587102 5 Cl s 17 1.510228 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.671798D-01
MO Center= -1.0D-01, 1.3D-01, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.240032 5 Cl pz 75 -1.073677 3 Cl pz
124 -0.815568 5 Cl pz 79 0.619114 3 Cl pz
118 0.619489 5 Cl px 117 -0.570396 5 Cl pz
73 -0.535782 3 Cl px 72 0.481822 3 Cl pz
122 -0.404963 5 Cl px 119 0.332128 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.928682D-01
MO Center= -9.4D-02, 2.3D-01, -2.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.813517 1 C s 41 -8.401878 2 C s
76 -7.388919 3 Cl s 42 6.017115 2 C px
16 -4.376618 1 C py 15 4.333510 1 C px
121 4.215143 5 Cl s 44 -3.905115 2 C pz
43 3.326174 2 C py 78 2.007019 3 Cl py
Vector 61 Occ=0.000000D+00 E= 4.993010D-01
MO Center= -3.5D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.143265 1 C pz 17 -0.958838 1 C pz
124 0.629415 5 Cl pz 11 0.590579 1 C px
9 -0.577306 1 C pz 15 -0.563907 1 C px
120 -0.502428 5 Cl pz 75 -0.476436 3 Cl pz
79 0.397378 3 Cl pz 40 0.381563 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.136309D-01
MO Center= -6.8D-01, -1.1D+00, 6.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.189868 5 Cl s 16 -9.044788 1 C py
14 8.384068 1 C s 76 -6.431052 3 Cl s
43 5.699955 2 C py 92 -5.621999 4 H s
42 4.304760 2 C px 41 -4.122701 2 C s
93 -3.841280 4 H s 44 -3.687222 2 C pz
Vector 63 Occ=0.000000D+00 E= 5.639322D-01
MO Center= 3.8D-01, -7.8D-01, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.929735 3 Cl s 14 -7.286670 1 C s
10 -6.012992 1 C s 38 -5.597673 2 C px
37 5.278902 2 C s 11 -5.078043 1 C px
42 -4.190671 2 C px 41 3.311239 2 C s
43 -3.015339 2 C py 15 -2.892487 1 C px
Vector 64 Occ=0.000000D+00 E= 5.833044D-01
MO Center= 4.5D-01, -9.7D-01, 3.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.683540 2 C s 14 -9.043246 1 C s
76 -8.634420 3 Cl s 121 8.579356 5 Cl s
16 -5.581931 1 C py 43 3.549205 2 C py
12 -3.103833 1 C py 39 2.419165 2 C py
92 -2.375962 4 H s 42 1.863830 2 C px
Vector 65 Occ=0.000000D+00 E= 5.850092D-01
MO Center= 3.1D-01, -1.1D+00, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.818166 2 C pz 44 -1.815387 2 C pz
17 1.349552 1 C pz 79 0.942610 3 Cl pz
38 0.933299 2 C px 75 -0.918583 3 Cl pz
13 -0.886744 1 C pz 42 -0.858643 2 C px
36 -0.633682 2 C pz 15 0.598252 1 C px
Vector 66 Occ=0.000000D+00 E= 5.978857D-01
MO Center= -5.5D-01, -1.1D+00, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.188340 2 C s 10 -4.539715 1 C s
14 -4.505836 1 C s 42 -2.486732 2 C px
92 2.309670 4 H s 93 -2.199726 4 H s
76 2.079598 3 Cl s 91 1.662516 4 H s
44 1.631715 2 C pz 37 -1.586509 2 C s
Vector 67 Occ=0.000000D+00 E= 6.492632D-01
MO Center= -1.7D-01, -5.6D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.477102 2 C s 13 1.315189 1 C pz
14 -1.121747 1 C s 40 -0.959085 2 C pz
11 0.933149 1 C px 76 -0.759439 3 Cl s
120 -0.728239 5 Cl pz 17 -0.722346 1 C pz
44 0.670428 2 C pz 16 -0.649920 1 C py
Vector 68 Occ=0.000000D+00 E= 6.512695D-01
MO Center= 8.8D-02, -3.2D-01, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.068849 2 C s 14 -5.200984 1 C s
76 -3.926534 3 Cl s 121 2.723454 5 Cl s
10 2.552484 1 C s 38 2.174532 2 C px
16 -1.911452 1 C py 43 1.586290 2 C py
37 -1.392943 2 C s 40 -1.212674 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.979445D-01
MO Center= -8.5D-01, -2.8D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.562926 5 Cl s 16 -5.163626 1 C py
76 -4.274929 3 Cl s 15 3.881770 1 C px
43 3.305128 2 C py 10 3.175161 1 C s
14 -2.393901 1 C s 42 2.121862 2 C px
41 -2.105147 2 C s 44 -1.954007 2 C pz
Vector 70 Occ=0.000000D+00 E= 7.359676D-01
MO Center= 1.4D-01, -5.5D-01, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.068364 2 C s 14 -10.657805 1 C s
76 -8.987364 3 Cl s 121 3.432364 5 Cl s
43 3.182740 2 C py 12 -2.573706 1 C py
10 2.203406 1 C s 91 -1.991524 4 H s
77 1.507707 3 Cl px 16 -1.266015 1 C py
Vector 71 Occ=0.000000D+00 E= 7.590594D-01
MO Center= 2.0D-01, -4.7D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.805453 1 C s 41 -13.752748 2 C s
37 8.827881 2 C s 10 -8.613472 1 C s
42 6.721732 2 C px 76 -6.148617 3 Cl s
15 5.043224 1 C px 38 -4.466350 2 C px
44 -4.069892 2 C pz 11 -3.724695 1 C px
Vector 72 Occ=0.000000D+00 E= 7.981713D-01
MO Center= 6.2D-02, -7.3D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.942010 2 C s 14 -19.662371 1 C s
10 8.606776 1 C s 15 -6.592918 1 C px
37 -6.438731 2 C s 42 -5.823476 2 C px
121 -3.572823 5 Cl s 44 3.219151 2 C pz
17 2.936800 1 C pz 38 2.866585 2 C px
Vector 73 Occ=0.000000D+00 E= 8.361788D-01
MO Center= -1.4D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.144306 1 C s 41 -17.699954 2 C s
37 9.792898 2 C s 10 -7.287579 1 C s
42 4.412756 2 C px 15 4.010606 1 C px
11 -3.583196 1 C px 121 -3.242102 5 Cl s
16 2.762625 1 C py 17 -2.773155 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.551625D-01
MO Center= 1.5D-01, -8.0D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.168879 2 C pz 75 -0.747423 3 Cl pz
13 -0.692157 1 C pz 14 0.686826 1 C s
41 -0.647199 2 C s 99 0.593162 4 H pz
44 -0.556447 2 C pz 11 -0.517558 1 C px
38 0.469369 2 C px 24 0.440143 1 C d -1
Vector 75 Occ=0.000000D+00 E= 8.874364D-01
MO Center= -5.8D-01, -8.8D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.331155 1 C pz 99 -0.791695 4 H pz
40 -0.704532 2 C pz 11 0.664502 1 C px
120 -0.614170 5 Cl pz 17 -0.417983 1 C pz
131 0.417427 5 Cl d -1 53 -0.414993 2 C d 1
97 -0.396889 4 H px 12 0.352724 1 C py
Vector 76 Occ=0.000000D+00 E= 9.878506D-01
MO Center= -6.1D-01, -6.0D-01, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.897587 5 Cl s 76 -2.999806 3 Cl s
37 -2.836809 2 C s 11 2.357620 1 C px
14 -2.335951 1 C s 10 1.946110 1 C s
16 -1.890271 1 C py 60 1.425382 3 Cl s
12 -1.358522 1 C py 104 1.276570 5 Cl s
Vector 77 Occ=0.000000D+00 E= 1.084873D+00
MO Center= 1.1D+00, -2.4D-03, -5.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.589334 3 Cl s 14 -5.245218 1 C s
60 -5.147374 3 Cl s 37 3.245342 2 C s
42 -3.085649 2 C px 43 -2.813544 2 C py
59 2.603165 3 Cl s 16 2.332307 1 C py
44 2.291586 2 C pz 78 -1.856970 3 Cl py
Vector 78 Occ=0.000000D+00 E= 1.135568D+00
MO Center= -3.5D-01, -9.4D-01, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.279670 1 C d 0 99 -0.977001 4 H pz
40 0.916489 2 C pz 24 -0.857761 1 C d -1
13 -0.791077 1 C pz 23 -0.710447 1 C d -2
53 0.653668 2 C d 1 38 0.643967 2 C px
51 0.617780 2 C d -1 26 0.602806 1 C d 1
Vector 79 Occ=0.000000D+00 E= 1.140258D+00
MO Center= -1.1D+00, -1.6D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.721723 2 C s 11 -5.429075 1 C px
105 -5.026197 5 Cl s 41 -4.774508 2 C s
121 4.304493 5 Cl s 10 -3.889277 1 C s
15 2.766855 1 C px 38 -2.244048 2 C px
12 2.199459 1 C py 104 2.172531 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.210851D+00
MO Center= 3.3D-01, -8.6D-01, 5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.355335 1 C s 14 -9.385924 1 C s
37 -7.370136 2 C s 41 6.871449 2 C s
38 6.184034 2 C px 11 4.434062 1 C px
60 -3.822783 3 Cl s 40 -3.300607 2 C pz
42 -2.854102 2 C px 13 -2.515596 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.217223D+00
MO Center= 1.5D-01, -8.0D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.324313 2 C d 0 10 1.214378 1 C s
40 -1.045329 2 C pz 14 -1.008912 1 C s
11 0.920793 1 C px 53 -0.887604 2 C d 1
26 -0.844928 1 C d 1 24 -0.781693 1 C d -1
37 -0.778224 2 C s 41 0.753668 2 C s
Vector 82 Occ=0.000000D+00 E= 1.256397D+00
MO Center= -3.6D-01, -8.2D-01, 4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.694443 2 C s 14 8.253249 1 C s
10 -7.484376 1 C s 41 -6.839818 2 C s
92 -3.136082 4 H s 12 -3.048181 1 C py
60 -2.828487 3 Cl s 105 2.812888 5 Cl s
39 2.440195 2 C py 38 -2.240469 2 C px
Vector 83 Occ=0.000000D+00 E= 1.325288D+00
MO Center= -4.4D-01, -7.4D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.947668 1 C s 16 -2.361597 1 C py
105 -2.340463 5 Cl s 37 2.211281 2 C s
121 2.043049 5 Cl s 41 -1.921513 2 C s
33 -1.813117 2 C s 92 -1.690304 4 H s
42 1.633007 2 C px 10 1.607475 1 C s
Vector 84 Occ=0.000000D+00 E= 1.430466D+00
MO Center= -7.3D-01, -1.3D+00, 7.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.869540 1 C s 14 -5.596341 1 C s
91 -5.137429 4 H s 37 -4.172338 2 C s
41 3.865051 2 C s 92 -3.384212 4 H s
121 3.369311 5 Cl s 98 -2.607489 4 H py
16 -2.382355 1 C py 12 -1.939722 1 C py
Vector 85 Occ=0.000000D+00 E= 1.450385D+00
MO Center= 8.6D-02, -8.8D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.618443 2 C s 37 5.256319 2 C s
10 -4.489720 1 C s 14 3.931343 1 C s
38 -2.787197 2 C px 11 -2.580557 1 C px
6 -1.632115 1 C s 76 1.619972 3 Cl s
40 1.583051 2 C pz 54 1.528926 2 C d 2
Vector 86 Occ=0.000000D+00 E= 1.692915D+00
MO Center= 2.7D-01, -9.0D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.544041 1 C s 41 -10.079682 2 C s
37 9.410921 2 C s 10 -5.307912 1 C s
42 3.436664 2 C px 60 -3.344836 3 Cl s
23 3.275267 1 C d -2 15 2.822960 1 C px
50 2.799516 2 C d -2 44 -2.016193 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.143610D+00
MO Center= 4.1D-01, 3.0D-01, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.473052 3 Cl pz 69 1.355043 3 Cl pz
117 -1.072184 5 Cl pz 114 1.009169 5 Cl pz
75 0.857385 3 Cl pz 70 -0.738992 3 Cl px
67 0.677742 3 Cl px 120 0.599605 5 Cl pz
115 -0.537178 5 Cl px 63 -0.531290 3 Cl pz
Vector 88 Occ=0.000000D+00 E= 2.192243D+00
MO Center= 6.4D-01, 3.4D-01, -4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.055696 2 C s 14 -1.520698 1 C s
37 -1.507105 2 C s 71 -1.366221 3 Cl py
10 1.231233 1 C s 70 1.217676 3 Cl px
67 -1.146980 3 Cl px 68 1.136066 3 Cl py
38 0.861360 2 C px 73 -0.795556 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.202604D+00
MO Center= -4.5D-01, 4.5D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.511618 5 Cl pz 114 -1.363818 5 Cl pz
72 -1.136315 3 Cl pz 69 0.999081 3 Cl pz
120 -0.919536 5 Cl pz 115 0.748298 5 Cl px
75 0.692803 3 Cl pz 112 -0.675372 5 Cl px
70 -0.561396 3 Cl px 108 0.530340 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.222143D+00
MO Center= -1.0D-01, 3.6D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.769401 1 C s 41 -1.620924 2 C s
76 -1.420366 3 Cl s 91 -1.272418 4 H s
15 1.206723 1 C px 42 1.131781 2 C px
115 -1.009895 5 Cl px 37 0.965819 2 C s
116 -0.904476 5 Cl py 112 0.875203 5 Cl px
Vector 91 Occ=0.000000D+00 E= 2.243791D+00
MO Center= 1.2D+00, 2.2D-01, -6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.677283 3 Cl d -1 83 0.538271 3 Cl d 1
84 -0.470057 3 Cl d 2 86 -0.451852 3 Cl d -1
88 -0.354939 3 Cl d 1 89 0.311111 3 Cl d 2
127 -0.265991 5 Cl d 0 82 0.228610 3 Cl d 0
117 -0.198729 5 Cl pz 114 0.178259 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254215D+00
MO Center= 1.8D-01, 3.2D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.862538 5 Cl py 113 -0.777476 5 Cl py
76 0.654726 3 Cl s 42 -0.642173 2 C px
14 -0.553528 1 C s 119 -0.513211 5 Cl py
70 0.488447 3 Cl px 82 0.490178 3 Cl d 0
91 0.457898 4 H s 83 -0.436604 3 Cl d 1
Vector 93 Occ=0.000000D+00 E= 2.276269D+00
MO Center= -1.2D+00, 4.1D-01, 4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.751884 5 Cl d 0 132 -0.499707 5 Cl d 0
125 -0.404696 5 Cl d -2 128 0.390740 5 Cl d 1
126 -0.363357 5 Cl d -1 130 0.269895 5 Cl d -2
133 -0.257775 5 Cl d 1 72 0.250570 3 Cl pz
44 -0.246147 2 C pz 131 0.244929 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.304001D+00
MO Center= -7.0D-01, 3.1D-01, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.802700 2 C s 14 6.387930 1 C s
15 1.478755 1 C px 42 1.389853 2 C px
37 1.043683 2 C s 17 -0.991578 1 C pz
71 0.966487 3 Cl py 16 0.924841 1 C py
116 -0.853406 5 Cl py 121 -0.840796 5 Cl s
Vector 95 Occ=0.000000D+00 E= 2.314648D+00
MO Center= -1.9D-01, 4.1D-01, -1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.381426 2 C s 121 -1.916091 5 Cl s
16 1.383759 1 C py 115 1.171853 5 Cl px
71 -1.030741 3 Cl py 112 -0.984343 5 Cl px
14 -0.924148 1 C s 76 -0.921898 3 Cl s
37 -0.863349 2 C s 15 -0.769627 1 C px
Vector 96 Occ=0.000000D+00 E= 2.369951D+00
MO Center= 3.6D-01, 2.9D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.620326 3 Cl d 0 87 -0.548151 3 Cl d 0
126 -0.468546 5 Cl d -1 81 -0.398603 3 Cl d -1
131 0.378681 5 Cl d -1 80 -0.367072 3 Cl d -2
86 0.352836 3 Cl d -1 128 -0.338981 5 Cl d 1
85 0.324463 3 Cl d -2 129 0.309408 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.418056D+00
MO Center= -4.5D-01, 3.5D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.643309 5 Cl d -1 131 -0.586551 5 Cl d -1
82 0.471692 3 Cl d 0 87 -0.469096 3 Cl d 0
128 0.405782 5 Cl d 1 129 -0.385781 5 Cl d 2
133 -0.374146 5 Cl d 1 134 0.353746 5 Cl d 2
13 -0.330796 1 C pz 40 0.311778 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.428279D+00
MO Center= 7.7D-01, 1.4D-01, -4.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.676642 1 C s 41 -4.313407 2 C s
37 1.237487 2 C s 42 0.992528 2 C px
121 -0.940476 5 Cl s 89 0.813136 3 Cl d 2
71 0.789225 3 Cl py 84 -0.772460 3 Cl d 2
23 0.723457 1 C d -2 115 0.578204 5 Cl px
Vector 99 Occ=0.000000D+00 E= 2.429643D+00
MO Center= 2.7D-02, 3.5D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.761937 3 Cl s 121 -4.559924 5 Cl s
41 -4.146960 2 C s 16 3.299300 1 C py
37 3.308259 2 C s 10 -2.999095 1 C s
43 -2.953130 2 C py 14 1.962048 1 C s
42 -1.572948 2 C px 44 1.570818 2 C pz
Vector 100 Occ=0.000000D+00 E= 2.455431D+00
MO Center= -6.5D-01, 2.0D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.929899 1 C s 37 -3.627023 2 C s
14 -2.086253 1 C s 11 1.917839 1 C px
38 1.768384 2 C px 91 -1.606596 4 H s
16 0.929431 1 C py 13 -0.919336 1 C pz
76 0.859380 3 Cl s 40 -0.806043 2 C pz
Vector 101 Occ=0.000000D+00 E= 2.556552D+00
MO Center= -3.9D-01, -3.3D-01, 2.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.067941 1 C s 41 -3.807325 2 C s
91 2.153601 4 H s 12 1.886715 1 C py
60 -1.544137 3 Cl s 105 -1.419700 5 Cl s
37 1.360920 2 C s 71 0.901297 3 Cl py
121 -0.882609 5 Cl s 38 0.787963 2 C px
Vector 102 Occ=0.000000D+00 E= 2.595574D+00
MO Center= 4.9D-02, -8.7D-01, 2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.963423 1 C pz 36 0.951522 2 C pz
32 -0.795086 2 C pz 5 -0.786139 1 C pz
7 0.477685 1 C px 34 0.471538 2 C px
40 -0.469191 2 C pz 3 -0.396878 1 C px
30 -0.395222 2 C px 72 -0.343396 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.729577D+00
MO Center= -6.4D-01, -9.9D-01, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.083607 1 C s 41 -9.238431 2 C s
10 -6.456563 1 C s 91 4.167065 4 H s
42 2.099835 2 C px 37 1.745431 2 C s
15 1.576785 1 C px 105 1.501799 5 Cl s
98 1.337601 4 H py 38 -1.203432 2 C px
Vector 104 Occ=0.000000D+00 E= 2.746264D+00
MO Center= 3.7D-01, -1.4D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.368380 2 C s 60 -3.999140 3 Cl s
10 -3.886700 1 C s 14 3.786772 1 C s
41 -3.088244 2 C s 105 2.710879 5 Cl s
39 2.218695 2 C py 12 -1.888770 1 C py
71 1.869488 3 Cl py 116 -1.690684 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767494D+00
MO Center= -5.8D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.181421 1 C pz 36 -1.182306 2 C pz
5 -0.806191 1 C pz 32 0.803921 2 C pz
7 0.592259 1 C px 34 -0.591800 2 C px
17 0.501472 1 C pz 44 -0.488831 2 C pz
40 0.482203 2 C pz 13 -0.456933 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950143D+00
MO Center= -4.4D-02, -9.1D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.979472 2 C s 41 -3.739406 2 C s
14 2.900696 1 C s 10 -2.522055 1 C s
91 -1.699391 4 H s 12 -1.373412 1 C py
11 -1.160477 1 C px 15 1.145270 1 C px
38 -1.038050 2 C px 35 1.008348 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995212D+00
MO Center= 1.3D-01, -8.6D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.913768 2 C s 14 -3.877965 1 C s
37 -2.970217 2 C s 10 2.469833 1 C s
15 -1.525364 1 C px 42 -1.148069 2 C px
11 1.130014 1 C px 35 -1.030685 2 C py
60 0.928415 3 Cl s 17 0.794993 1 C pz
Vector 108 Occ=0.000000D+00 E= 2.995800D+00
MO Center= 5.4D-02, -9.1D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.856149 2 C s 14 -2.254312 1 C s
37 -1.747950 2 C s 10 1.454900 1 C s
15 -0.891625 1 C px 42 -0.766341 2 C px
11 0.700456 1 C px 35 -0.672358 2 C py
26 0.609010 1 C d 1 21 -0.570197 1 C d 1
Vector 109 Occ=0.000000D+00 E= 3.121191D+00
MO Center= -1.2D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.665290 1 C d -1 46 0.517355 2 C d -1
24 -0.417301 1 C d -1 47 -0.368130 2 C d 0
45 0.322278 2 C d -2 22 -0.295410 1 C d 2
18 0.281016 1 C d -2 13 -0.265982 1 C pz
21 0.261717 1 C d 1 96 -0.238208 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.133657D+00
MO Center= -2.0D-01, -8.5D-01, 3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.980623 2 C s 14 5.505370 1 C s
37 4.798874 2 C s 10 -3.634163 1 C s
91 1.773659 4 H s 60 -1.484776 3 Cl s
42 1.251207 2 C px 8 1.188217 1 C py
11 -1.166100 1 C px 15 1.140589 1 C px
Vector 111 Occ=0.000000D+00 E= 3.222191D+00
MO Center= -5.3D-01, -8.9D-01, 5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.268573 5 Cl s 8 -1.644823 1 C py
37 -1.494946 2 C s 11 1.403591 1 C px
116 -1.396097 5 Cl py 115 1.126803 5 Cl px
23 1.056763 1 C d -2 7 1.038740 1 C px
41 0.993707 2 C s 4 0.930002 1 C py
Vector 112 Occ=0.000000D+00 E= 3.295782D+00
MO Center= 2.5D-01, -8.3D-01, 9.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.836985 1 C s 14 -3.094600 1 C s
91 -2.378106 4 H s 60 -2.086327 3 Cl s
41 2.044829 2 C s 34 1.375258 2 C px
71 1.011770 3 Cl py 70 0.949371 3 Cl px
98 -0.916319 4 H py 8 -0.903077 1 C py
Vector 113 Occ=0.000000D+00 E= 3.313721D+00
MO Center= 9.1D-02, -8.7D-01, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.141707 1 C s 14 -3.100973 1 C s
37 -3.001251 2 C s 41 1.904902 2 C s
105 -1.070712 5 Cl s 34 1.002680 2 C px
92 0.991642 4 H s 11 0.976755 1 C px
16 0.888044 1 C py 42 -0.795274 2 C px
Vector 114 Occ=0.000000D+00 E= 3.334924D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.709887 2 C d -1 24 0.582314 1 C d -1
51 -0.577378 2 C d -1 19 -0.532427 1 C d -1
52 0.367883 2 C d 0 45 0.360860 2 C d -2
50 -0.351814 2 C d -2 40 -0.306377 2 C pz
9 -0.293486 1 C pz 18 -0.289505 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.395200D+00
MO Center= -2.6D-02, -8.9D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -6.035053 2 C s 10 5.566812 1 C s
14 -5.294237 1 C s 41 4.825335 2 C s
38 2.606244 2 C px 11 2.060325 1 C px
42 -1.566261 2 C px 7 1.510594 1 C px
13 -1.216654 1 C pz 40 -1.209938 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.559415D+00
MO Center= 3.8D-02, -9.2D-01, 2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.764542 2 C pz 52 0.639992 2 C d 0
47 -0.618492 2 C d 0 13 -0.611120 1 C pz
11 -0.526591 1 C px 53 0.512822 2 C d 1
48 -0.508573 2 C d 1 20 -0.481946 1 C d 0
21 -0.481980 1 C d 1 27 -0.472785 1 C d 2
Vector 117 Occ=0.000000D+00 E= 3.561728D+00
MO Center= -1.1D-01, -8.5D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.965024 2 C s 14 -4.319642 1 C s
38 2.708942 2 C px 60 -2.497419 3 Cl s
11 2.468159 1 C px 37 -2.434592 2 C s
10 2.258133 1 C s 91 2.105795 4 H s
7 1.959995 1 C px 27 1.754690 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.740754D+00
MO Center= -1.1D-02, -9.4D-01, 2.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.230427 2 C s 14 -2.594364 1 C s
23 -1.955059 1 C d -2 121 1.919625 5 Cl s
76 -1.536049 3 Cl s 50 -1.448429 2 C d -2
16 -1.275017 1 C py 12 -1.230760 1 C py
39 1.172253 2 C py 37 -1.065937 2 C s
Vector 119 Occ=0.000000D+00 E= 3.843694D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.019487 4 H pz 99 -0.851558 4 H pz
94 0.511543 4 H px 97 -0.427802 4 H px
13 0.354965 1 C pz 19 0.320476 1 C d -1
24 -0.303542 1 C d -1 20 -0.301350 1 C d 0
25 0.289903 1 C d 0 95 0.274364 4 H py
Vector 120 Occ=0.000000D+00 E= 3.954338D+00
MO Center= -8.8D-01, -1.7D+00, 9.1D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.973962 1 C s 37 -2.566553 2 C s
11 2.479580 1 C px 38 1.781917 2 C px
121 1.182289 5 Cl s 94 1.057144 4 H px
97 -1.044796 4 H px 40 -1.015983 2 C pz
13 -0.997288 1 C pz 12 -0.919922 1 C py
Vector 121 Occ=0.000000D+00 E= 4.352845D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.745777 1 C s 37 -1.373641 2 C s
7 -1.335648 1 C px 91 -1.273948 4 H s
34 -1.259478 2 C px 121 1.063707 5 Cl s
60 1.055859 3 Cl s 76 -1.051970 3 Cl s
92 -0.929367 4 H s 105 -0.932396 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.804638D+00
MO Center= -6.1D-01, -1.4D+00, 6.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.836713 1 C s 92 -1.357004 4 H s
41 1.346127 2 C s 16 -1.249740 1 C py
7 1.233138 1 C px 14 -1.155353 1 C s
34 1.137007 2 C px 60 -1.052970 3 Cl s
121 0.973261 5 Cl s 8 0.961489 1 C py
Vector 123 Occ=0.000000D+00 E= 9.584040D+00
MO Center= 3.4D-01, 3.3D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.503274 3 Cl s 14 2.486308 1 C s
57 -2.092753 3 Cl s 76 -2.025346 3 Cl s
103 1.991200 5 Cl s 102 -1.668448 5 Cl s
59 -1.630375 3 Cl s 60 1.431848 3 Cl s
104 -1.298198 5 Cl s 121 -1.215635 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.686248D+00
MO Center= -3.7D-01, 3.8D-01, 8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.525793 5 Cl s 76 2.416362 3 Cl s
121 -2.126059 5 Cl s 102 -2.099058 5 Cl s
58 -2.024356 3 Cl s 57 1.677685 3 Cl s
104 -1.672591 5 Cl s 14 -1.455563 1 C s
105 1.356053 5 Cl s 42 -1.333773 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316679D+01
MO Center= 1.0D-01, -8.9D-01, 1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.663131 2 C s 28 1.540556 2 C s
2 -1.414073 1 C s 14 -1.412241 1 C s
1 1.310033 1 C s 41 1.191796 2 C s
42 -0.544908 2 C px 91 -0.527867 4 H s
33 0.524706 2 C s 37 -0.449281 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377183D+01
MO Center= -7.6D-02, -8.9D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.712979 1 C s 1 -1.550137 1 C s
29 -1.456662 2 C s 28 1.318404 2 C s
6 -0.672147 1 C s 33 0.554223 2 C s
14 -0.476585 1 C s 10 -0.473950 1 C s
34 -0.437511 2 C px 7 -0.389608 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558152D+01
MO Center= 2.9D-03, 3.6D-01, -9.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.132311 3 Cl pz 63 2.111622 3 Cl pz
111 2.100310 5 Cl pz 108 2.079235 5 Cl pz
69 -1.499711 3 Cl pz 114 -1.472877 5 Cl pz
64 1.065603 3 Cl px 61 1.055267 3 Cl px
109 1.050445 5 Cl px 106 1.039907 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569533D+01
MO Center= 7.3D-01, 2.9D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.137726 3 Cl py 62 -2.119436 3 Cl py
64 2.034235 3 Cl px 61 2.016464 3 Cl px
68 1.521108 3 Cl py 67 -1.439889 3 Cl px
109 -1.250889 5 Cl px 106 -1.239486 5 Cl px
110 -1.092032 5 Cl py 107 -1.082213 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569755D+01
MO Center= -3.0D-02, 3.6D-01, -8.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.208993 5 Cl pz 108 -2.189208 5 Cl pz
66 2.139176 3 Cl pz 63 2.120718 3 Cl pz
114 1.563408 5 Cl pz 69 -1.518323 3 Cl pz
109 -0.947539 5 Cl px 106 -0.939073 5 Cl px
64 0.857259 3 Cl px 61 0.849886 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584750D+01
MO Center= -7.7D-01, 4.2D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.594288 1 C s 41 -2.386827 2 C s
109 -1.898267 5 Cl px 106 -1.883931 5 Cl px
110 -1.781018 5 Cl py 107 -1.767727 5 Cl py
111 1.428895 5 Cl pz 108 1.418148 5 Cl pz
112 1.359503 5 Cl px 65 1.342246 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.665341D+01
MO Center= -3.1D-01, 3.6D-01, 6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.102581 5 Cl py 110 2.102101 5 Cl py
106 -1.704068 5 Cl px 109 -1.703955 5 Cl px
113 -1.612995 5 Cl py 62 1.421401 3 Cl py
65 1.420143 3 Cl py 61 1.383276 3 Cl px
64 1.382480 3 Cl px 112 1.303819 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.720201D+01
MO Center= 2.8D-01, 3.1D-01, -2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.972096 2 C s 14 -2.673395 1 C s
37 -2.564230 2 C s 10 2.051551 1 C s
60 1.950337 3 Cl s 61 -1.744555 3 Cl px
107 1.746622 5 Cl py 64 -1.734667 3 Cl px
110 1.737716 5 Cl py 62 -1.720944 3 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148808D+02
MO Center= 3.3D-01, 3.2D-01, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.499137 3 Cl s 55 -1.204869 3 Cl s
101 1.197877 5 Cl s 57 -1.139534 3 Cl s
100 -0.962892 5 Cl s 102 -0.909455 5 Cl s
58 0.781015 3 Cl s 103 0.621869 5 Cl s
14 0.549307 1 C s 76 -0.458324 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149923D+02
MO Center= -3.7D-01, 3.9D-01, 8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.499811 5 Cl s 100 -1.205013 5 Cl s
56 -1.198921 3 Cl s 102 -1.143054 5 Cl s
55 0.963115 3 Cl s 57 0.914852 3 Cl s
103 0.787865 5 Cl s 58 -0.632173 3 Cl s
76 0.560149 3 Cl s 121 -0.495880 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.994 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.984 0.975 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.999 1.000 0.997 0.979 0.997 0.993 0.992 0.993 0.995 0.989
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.990 0.994 0.982 0.996 0.996 0.876 0.875 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.996 0.991 0.997 0.991 0.997 0.990
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.997 0.997 0.991 0.993 0.988 0.994 0.998 0.992 0.998 0.987
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.994 0.979 0.822 0.832 0.995 0.951 0.994 0.989 0.985 0.987
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.996 0.991 0.995 0.998 0.997 0.997 0.998 0.999 0.998 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.998 0.995 0.994 0.984 0.982 0.999 1.000 0.996 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.999 0.998 0.999 0.969 0.969 1.000 1.000 0.749 0.752 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 110 109
overlap 0.998 0.998 0.899 0.901 0.998 0.964 0.862 0.882 0.985 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 117 116 118 119 120
overlap 0.983 0.761 0.756 0.988 0.991 0.990 0.993 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 0.998 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
center of mass
--------------
x = -0.03577858 y = 0.03046850 z = 0.00921237
moments of inertia (a.u.)
------------------
278.111305677652 53.003394029973 319.915337888240
53.003394029973 830.346467241619 4.833083061237
319.915337888240 4.833083061237 786.564441640563
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.144829 0.621377 2.088554 -2.565102
1 0 1 0 -0.207210 1.120757 -0.420220 -0.907747
1 0 0 1 -0.014905 -0.596684 -0.921018 1.502797
2 2 0 0 -27.110936 -179.934613 -174.745928 327.569606
2 1 1 0 1.262074 13.390498 10.530061 -22.658484
2 1 0 1 -0.894243 79.011789 77.527521 -157.433553
2 0 2 0 -25.898494 -47.889766 -41.977037 63.968309
2 0 1 1 -1.260556 2.242530 2.283831 -5.786917
2 0 0 2 -27.444568 -54.493795 -53.072268 80.121495
Line search:
step= 1.00 grad=-9.9D-04 hess= 3.5D-04 energy= -996.686240 mode=downhill
new step= 1.40 predicted energy= -996.686296
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 C 6.0000 -0.56953646 -0.90487032 0.52711867
2 C 6.0000 0.60633219 -0.88377174 -0.06898019
3 Cl 17.0000 1.58587314 0.21169801 -0.84806248
4 H 1.0000 -0.96446567 -1.81682262 0.97059733
5 Cl 17.0000 -1.61877959 0.49626498 0.67491603
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 170.3200244431
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.4625035471 -0.9700044457 1.4663114165
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 138.6
Time prior to 1st pass: 138.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6862415151 -1.17D+03 2.53D-04 9.14D-05 141.1
2.21D-04 8.62D-05
d= 0,ls=0.0,diis 2 -996.6862972043 -5.57D-05 5.10D-05 8.74D-06 143.6
4.69D-05 8.20D-06
d= 0,ls=0.0,diis 3 -996.6862888990 8.31D-06 2.75D-05 2.45D-05 146.0
2.41D-05 2.35D-05
d= 0,ls=0.0,diis 4 -996.6863006942 -1.18D-05 1.97D-05 1.27D-06 148.5
1.61D-05 1.20D-06
d= 0,ls=0.0,diis 5 -996.6863013911 -6.97D-07 4.30D-06 1.10D-07 151.1
3.77D-06 1.07D-07
Total DFT energy = -996.686301391119
One electron energy = -1711.560365707875
Coulomb energy = 611.679376363268
Exchange-Corr. energy = -67.125336489645
Nuclear repulsion energy = 170.320024443133
Numeric. integr. density = 46.999998054218
Total iterative time = 12.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007467D+02
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007088D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.975758D+00
MO Center= 6.1D-01, -8.8D-01, -6.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562936 2 C s 29 0.462423 2 C s
14 -0.037146 1 C s 41 0.031174 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958872D+00
MO Center= -5.7D-01, -9.0D-01, 5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563246 1 C s 2 0.462099 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238538D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609823 3 Cl s 57 0.496360 3 Cl s
56 -0.326384 3 Cl s 55 -0.121767 3 Cl s
59 0.063197 3 Cl s 76 0.052030 3 Cl s
14 -0.041455 1 C s 60 -0.029935 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.201154D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609967 5 Cl s 102 0.496289 5 Cl s
101 -0.326377 5 Cl s 100 -0.121765 5 Cl s
104 0.063083 5 Cl s 121 0.040297 5 Cl s
105 -0.029975 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065248D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.897586 3 Cl py 61 0.635505 3 Cl px
63 -0.554530 3 Cl pz 65 0.242155 3 Cl py
64 0.171455 3 Cl px 66 -0.149606 3 Cl pz
68 0.039854 3 Cl py 67 0.028191 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055276D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.912865 3 Cl px 62 -0.792686 3 Cl py
64 0.246206 3 Cl px 63 -0.236886 3 Cl pz
65 -0.213789 3 Cl py 66 -0.063891 3 Cl pz
67 0.040226 3 Cl px 68 -0.034945 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053604D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.074293 3 Cl pz 61 0.529537 3 Cl px
62 0.288779 3 Cl py 66 0.289730 3 Cl pz
64 0.142813 3 Cl px 65 0.077882 3 Cl py
69 0.047271 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028930D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.959544 5 Cl py 106 -0.762253 5 Cl px
110 0.258875 5 Cl py 109 -0.205648 5 Cl px
108 0.123388 5 Cl pz 113 0.042695 5 Cl py
112 -0.033912 5 Cl px 111 0.033289 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.016639D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071909 5 Cl pz 106 0.535113 5 Cl px
111 0.289089 5 Cl pz 107 0.287252 5 Cl py
109 0.144318 5 Cl px 110 0.077471 5 Cl py
114 0.047209 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.016080D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.806323 5 Cl px 107 0.716995 5 Cl py
108 -0.594670 5 Cl pz 109 0.217462 5 Cl px
110 0.193370 5 Cl py 111 -0.160380 5 Cl pz
112 0.035484 5 Cl px 113 0.031565 5 Cl py
114 -0.026173 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.516921D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.491240 3 Cl s 60 0.440103 3 Cl s
58 -0.323694 3 Cl s 14 0.282973 1 C s
33 0.251397 2 C s 76 -0.216671 3 Cl s
57 -0.174410 3 Cl s 6 0.136537 1 C s
104 0.134490 5 Cl s 42 0.126909 2 C px
Vector 14 Occ=1.000000D+00 E=-8.021999D-01
MO Center= -8.9D-01, 6.7D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485647 5 Cl s 105 0.448534 5 Cl s
103 -0.322094 5 Cl s 59 -0.236999 3 Cl s
6 0.223614 1 C s 60 -0.206010 3 Cl s
102 -0.174452 5 Cl s 58 0.154203 3 Cl s
121 -0.150759 5 Cl s 41 0.135070 2 C s
Vector 15 Occ=1.000000D+00 E=-6.826924D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.316100 5 Cl s 105 -0.311383 5 Cl s
6 0.301011 1 C s 33 0.300170 2 C s
59 -0.220268 3 Cl s 60 -0.216171 3 Cl s
103 0.204771 5 Cl s 10 0.170418 1 C s
37 0.170824 2 C s 58 0.140743 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.253261D-01
MO Center= 2.9D-01, -4.0D-01, -3.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.277079 3 Cl s 33 0.267465 2 C s
41 -0.265880 2 C s 14 0.230600 1 C s
37 0.224516 2 C s 59 -0.223221 3 Cl s
6 -0.218567 1 C s 10 -0.182612 1 C s
71 -0.174641 3 Cl py 91 -0.159442 4 H s
Vector 17 Occ=1.000000D+00 E=-4.508307D-01
MO Center= 2.2D-01, -4.5D-01, 1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.254871 3 Cl py 34 -0.203723 2 C px
7 0.189334 1 C px 62 -0.169031 3 Cl py
60 0.155787 3 Cl s 91 -0.154228 4 H s
116 0.150482 5 Cl py 30 -0.137891 2 C px
3 0.136589 1 C px 68 0.125339 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.348115D-01
MO Center= -8.4D-01, -2.5D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.311272 2 C s 14 -0.256289 1 C s
115 0.248891 5 Cl px 116 -0.234844 5 Cl py
8 0.224064 1 C py 105 -0.204182 5 Cl s
37 -0.167806 2 C s 106 -0.162273 5 Cl px
107 0.153386 5 Cl py 104 -0.152132 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.730236D-01
MO Center= 7.3D-01, -2.3D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.349433 3 Cl pz 63 -0.215600 3 Cl pz
36 0.187736 2 C pz 75 0.176125 3 Cl pz
70 0.173268 3 Cl px 69 0.158488 3 Cl pz
117 0.137788 5 Cl pz 9 0.132515 1 C pz
32 0.116688 2 C pz 40 0.113346 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.515859D-01
MO Center= 1.0D+00, -1.2D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.392987 1 C s 70 0.388917 3 Cl px
41 -0.382365 2 C s 71 -0.267956 3 Cl py
61 -0.243171 3 Cl px 73 0.210789 3 Cl px
67 0.182017 3 Cl px 37 0.178791 2 C s
62 0.163350 3 Cl py 74 -0.153869 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.219501D-01
MO Center= -6.0D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378775 5 Cl pz 72 -0.265467 3 Cl pz
108 -0.233857 5 Cl pz 120 0.215498 5 Cl pz
115 0.190111 5 Cl px 114 0.172681 5 Cl pz
63 0.164018 3 Cl pz 75 -0.154577 3 Cl pz
70 -0.131156 3 Cl px 9 0.127008 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.879946D-01
MO Center= -1.5D+00, 3.4D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.475609 2 C s 14 0.448795 1 C s
115 0.351897 5 Cl px 116 0.334664 5 Cl py
117 -0.267016 5 Cl pz 118 0.228147 5 Cl px
106 -0.215949 5 Cl px 119 0.210393 5 Cl py
107 -0.209132 5 Cl py 120 -0.171308 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.378408D-01
MO Center= -1.2D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.284144 5 Cl pz 72 0.239834 3 Cl pz
36 -0.210644 2 C pz 120 0.197636 5 Cl pz
9 -0.188117 1 C pz 40 -0.179298 2 C pz
75 0.174462 3 Cl pz 108 -0.171600 5 Cl pz
13 -0.153471 1 C pz 115 0.144422 5 Cl px
Vector 24 Occ=1.000000D+00 E=-2.285680D-01
MO Center= 7.0D-01, -5.9D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.305333 3 Cl py 37 -0.293434 2 C s
35 0.285694 2 C py 39 0.249477 2 C py
74 -0.230973 3 Cl py 31 0.185340 2 C py
62 0.183163 3 Cl py 34 -0.171466 2 C px
33 -0.170353 2 C s 115 -0.162143 5 Cl px
Vector 25 Occ=0.000000D+00 E=-5.677808D-02
MO Center= 2.0D-03, -6.8D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.446366 1 C pz 44 -0.430273 2 C pz
40 -0.399724 2 C pz 13 0.393644 1 C pz
36 -0.271681 2 C pz 9 0.264177 1 C pz
15 0.217302 1 C px 42 -0.208077 2 C px
38 -0.196797 2 C px 11 0.194631 1 C px
Vector 26 Occ=0.000000D+00 E=-3.796689D-02
MO Center= 4.3D-01, 1.8D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.442210 2 C s 76 -1.866105 3 Cl s
121 -1.056018 5 Cl s 37 0.577859 2 C s
78 0.546645 3 Cl py 14 0.518996 1 C s
77 0.474323 3 Cl px 43 0.469050 2 C py
15 -0.428770 1 C px 16 0.430757 1 C py
Vector 27 Occ=0.000000D+00 E=-1.450716D-02
MO Center= -9.1D-01, -1.7D+00, 9.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.436254 4 H s 14 -1.590450 1 C s
10 -0.814201 1 C s 15 0.769503 1 C px
121 0.715492 5 Cl s 76 -0.627465 3 Cl s
16 0.581304 1 C py 92 0.555016 4 H s
17 -0.543491 1 C pz 123 -0.383084 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.428080D-03
MO Center= -8.6D-02, 6.5D-02, 2.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.481863 1 C s 41 -7.478835 2 C s
121 -3.168610 5 Cl s 16 2.399168 1 C py
76 1.810751 3 Cl s 42 1.514170 2 C px
43 -1.369968 2 C py 93 1.333408 4 H s
17 -1.058318 1 C pz 123 1.005169 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.988665D-02
MO Center= 8.9D-01, -9.3D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.515099 1 C s 76 -4.562009 3 Cl s
42 3.138810 2 C px 121 2.433263 5 Cl s
43 2.370777 2 C py 16 -2.352581 1 C py
44 -2.203466 2 C pz 93 -1.875175 4 H s
15 1.687100 1 C px 78 1.293839 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.240311D-02
MO Center= -2.0D-01, -6.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.673400 2 C s 14 -6.079409 1 C s
15 -3.275084 1 C px 42 -2.159698 2 C px
17 1.622530 1 C pz 121 -1.309184 5 Cl s
93 -1.124070 4 H s 44 0.899146 2 C pz
123 0.858707 5 Cl py 43 0.697259 2 C py
Vector 31 Occ=0.000000D+00 E= 4.687634D-02
MO Center= 1.8D-01, -3.0D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.510138 3 Cl pz 17 0.361254 1 C pz
124 0.338763 5 Cl pz 75 -0.264853 3 Cl pz
77 0.262406 3 Cl px 44 0.221112 2 C pz
120 -0.216863 5 Cl pz 15 0.175754 1 C px
122 0.172645 5 Cl px 13 -0.158005 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.128410D-02
MO Center= 1.1D-01, 8.9D-02, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.101602 2 C s 14 -1.903750 1 C s
121 -1.368168 5 Cl s 15 -1.123220 1 C px
16 1.126730 1 C py 42 -1.103342 2 C px
78 -1.002619 3 Cl py 77 0.864039 3 Cl px
122 -0.695377 5 Cl px 76 -0.572209 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.770948D-02
MO Center= 6.4D-02, 6.9D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.922640 1 C s 93 -2.028673 4 H s
76 -1.982763 3 Cl s 41 -1.567865 2 C s
42 1.318195 2 C px 16 -1.256925 1 C py
43 1.203465 2 C py 44 -0.967444 2 C pz
92 -0.830415 4 H s 77 -0.668425 3 Cl px
Vector 34 Occ=0.000000D+00 E= 7.790016D-02
MO Center= 2.6D-01, -7.0D-02, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.022028 3 Cl pz 17 -0.763882 1 C pz
124 -0.560470 5 Cl pz 77 0.544012 3 Cl px
15 -0.376774 1 C px 75 -0.358202 3 Cl pz
44 0.346775 2 C pz 122 -0.320772 5 Cl px
78 0.279073 3 Cl py 120 0.277502 5 Cl pz
Vector 35 Occ=0.000000D+00 E= 8.274131D-02
MO Center= -7.3D-01, -2.8D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.898232 2 C s 14 -8.997756 1 C s
76 -5.145883 3 Cl s 43 3.621128 2 C py
16 -2.312955 1 C py 121 1.657970 5 Cl s
123 -1.264565 5 Cl py 10 1.177716 1 C s
93 1.167285 4 H s 17 1.028246 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.912792D-02
MO Center= -5.3D-01, -2.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.380363 5 Cl pz 44 -0.963056 2 C pz
79 0.904826 3 Cl pz 17 -0.818775 1 C pz
122 0.678216 5 Cl px 77 0.447668 3 Cl px
42 -0.425532 2 C px 120 -0.397421 5 Cl pz
123 0.359792 5 Cl py 15 -0.349079 1 C px
Vector 37 Occ=0.000000D+00 E= 9.843088D-02
MO Center= -8.7D-02, -8.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.842050 1 C s 41 -10.152182 2 C s
15 4.442992 1 C px 121 -3.559100 5 Cl s
16 3.500435 1 C py 93 3.412590 4 H s
17 -3.150609 1 C pz 122 -1.553506 5 Cl px
77 0.926949 3 Cl px 76 -0.798442 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.090661D-01
MO Center= -3.3D-01, 2.4D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.069396 1 C s 41 -5.345705 2 C s
42 3.201650 2 C px 15 2.669032 1 C px
121 2.363126 5 Cl s 123 -1.700167 5 Cl py
78 1.673943 3 Cl py 44 -1.584069 2 C pz
93 -1.544836 4 H s 76 -1.389230 3 Cl s
Vector 39 Occ=0.000000D+00 E= 1.126890D-01
MO Center= -2.4D-01, -1.4D+00, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.876365 2 C s 16 -8.287070 1 C py
14 -6.956029 1 C s 121 6.315545 5 Cl s
43 6.202711 2 C py 76 -5.535701 3 Cl s
93 -4.865689 4 H s 17 1.920565 1 C pz
42 -1.116548 2 C px 44 -1.101052 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311608D-01
MO Center= 1.0D-01, -6.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.798848 2 C pz 17 3.502342 1 C pz
42 -1.871314 2 C px 79 1.804370 3 Cl pz
15 1.725642 1 C px 124 -1.439979 5 Cl pz
43 -0.997761 2 C py 16 0.897501 1 C py
77 0.900015 3 Cl px 122 -0.716661 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.364470D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.153607 2 C s 93 -6.811366 4 H s
15 -5.840820 1 C px 14 -3.691038 1 C s
17 3.515677 1 C pz 42 -2.894634 2 C px
16 -2.197457 1 C py 44 1.802583 2 C pz
43 -1.265855 2 C py 92 -1.269347 4 H s
Vector 42 Occ=0.000000D+00 E= 1.546929D-01
MO Center= 3.2D-01, -5.2D-01, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.526343 1 C s 76 -15.665740 3 Cl s
42 12.252987 2 C px 41 -11.838089 2 C s
44 -7.652774 2 C pz 121 -6.315906 5 Cl s
43 5.820726 2 C py 15 3.557804 1 C px
78 3.227028 3 Cl py 123 2.177940 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.662154D-01
MO Center= -5.0D-02, -1.2D+00, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -67.980652 2 C s 14 63.628490 1 C s
15 16.617061 1 C px 42 16.170698 2 C px
17 -8.542026 1 C pz 44 -8.083067 2 C pz
76 2.537018 3 Cl s 77 -1.951902 3 Cl px
93 1.211466 4 H s 122 -1.073290 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.127277D-01
MO Center= 1.6D-01, -1.2D-02, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.864381 3 Cl s 121 -21.121151 5 Cl s
41 -18.322159 2 C s 43 -13.761969 2 C py
16 12.850725 1 C py 14 10.819018 1 C s
42 -8.504528 2 C px 44 7.912336 2 C pz
15 -7.364906 1 C px 123 4.689483 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.209315D-01
MO Center= -5.4D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -26.195904 2 C s 14 25.351987 1 C s
121 14.531529 5 Cl s 16 -13.352414 1 C py
42 10.128669 2 C px 15 9.699803 1 C px
44 -6.902296 2 C pz 43 6.761081 2 C py
93 -5.693188 4 H s 76 -4.697635 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.691550D-01
MO Center= 4.3D-02, -3.2D-01, 6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.165735 2 C s 14 34.231519 1 C s
15 8.806937 1 C px 42 8.412878 2 C px
17 -5.749017 1 C pz 10 -5.362360 1 C s
16 4.939814 1 C py 121 -4.650901 5 Cl s
37 4.370193 2 C s 44 -3.660643 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.293758D-01
MO Center= 2.1D-01, -6.2D-03, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.470567 2 C s 14 -0.390981 1 C s
87 0.321562 3 Cl d 0 88 0.312219 3 Cl d 1
133 -0.245483 5 Cl d 1 51 0.225496 2 C d -1
89 -0.216810 3 Cl d 2 75 -0.212635 3 Cl pz
134 0.196227 5 Cl d 2 131 -0.191879 5 Cl d -1
Vector 48 Occ=0.000000D+00 E= 3.317097D-01
MO Center= 1.4D-01, -2.0D-01, -1.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.821660 1 C s 76 -4.628551 3 Cl s
16 -4.578978 1 C py 42 4.514909 2 C px
93 -3.588719 4 H s 41 -3.445564 2 C s
44 -3.067066 2 C pz 43 3.004484 2 C py
92 -2.367131 4 H s 78 1.353811 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.534144D-01
MO Center= 8.1D-01, 2.0D-01, -4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.543509 3 Cl d -1 79 0.499861 3 Cl pz
75 -0.447132 3 Cl pz 44 -0.394832 2 C pz
120 -0.289099 5 Cl pz 124 0.289683 5 Cl pz
131 -0.257145 5 Cl d -1 77 0.252518 3 Cl px
89 0.241679 3 Cl d 2 73 -0.232702 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.576534D-01
MO Center= 2.2D-01, 2.1D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.633127 2 C s 14 -3.038613 1 C s
42 -1.757529 2 C px 77 1.248545 3 Cl px
16 -1.153406 1 C py 73 -1.111102 3 Cl px
118 1.073665 5 Cl px 37 -1.026616 2 C s
119 -0.885470 5 Cl py 43 0.830877 2 C py
Vector 51 Occ=0.000000D+00 E= 3.745542D-01
MO Center= 5.8D-01, 2.8D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.280025 2 C s 76 -5.057723 3 Cl s
14 -3.067106 1 C s 43 2.338317 2 C py
92 1.413482 4 H s 74 1.259261 3 Cl py
15 1.024737 1 C px 93 0.998957 4 H s
44 -0.898704 2 C pz 123 -0.902839 5 Cl py
Vector 52 Occ=0.000000D+00 E= 3.844147D-01
MO Center= -7.5D-02, 2.1D-01, -1.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.838612 3 Cl pz 79 -0.691029 3 Cl pz
73 0.400499 3 Cl px 132 -0.383132 5 Cl d 0
120 -0.352591 5 Cl pz 77 -0.334267 3 Cl px
72 -0.321757 3 Cl pz 133 -0.318882 5 Cl d 1
124 0.313177 5 Cl pz 87 -0.298398 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.872873D-01
MO Center= -1.6D-02, 2.1D-01, -4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.659619 1 C s 41 -7.075104 2 C s
121 -3.653166 5 Cl s 76 3.465695 3 Cl s
16 2.136725 1 C py 43 -2.053858 2 C py
37 1.844889 2 C s 11 -1.260401 1 C px
78 -1.128171 3 Cl py 119 1.030443 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.007532D-01
MO Center= -6.0D-01, 4.1D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.845758 3 Cl pz 79 0.849273 3 Cl pz
17 0.806158 1 C pz 44 -0.782370 2 C pz
124 -0.587905 5 Cl pz 120 0.466592 5 Cl pz
42 -0.461247 2 C px 73 -0.441849 3 Cl px
131 0.430109 5 Cl d -1 77 0.421434 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.039322D-01
MO Center= -7.1D-01, 5.0D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.733871 3 Cl s 10 3.371545 1 C s
121 -2.573097 5 Cl s 37 -2.451085 2 C s
119 2.180106 5 Cl py 43 -2.081149 2 C py
42 -1.867238 2 C px 15 -1.671663 1 C px
44 1.506638 2 C pz 92 -1.476270 4 H s
Vector 56 Occ=0.000000D+00 E= 4.181414D-01
MO Center= -3.6D-01, -1.6D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.741048 2 C s 73 1.267716 3 Cl px
76 -1.166779 3 Cl s 118 -1.134319 5 Cl px
92 -1.014445 4 H s 11 -0.978074 1 C px
14 0.880853 1 C s 10 -0.743884 1 C s
39 0.711690 2 C py 120 0.659900 5 Cl pz
Vector 57 Occ=0.000000D+00 E= 4.185626D-01
MO Center= -1.7D-01, 3.0D-01, 7.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.348731 5 Cl pz 75 1.117835 3 Cl pz
124 -0.899507 5 Cl pz 118 0.702311 5 Cl px
117 -0.620257 5 Cl pz 79 -0.572129 3 Cl pz
72 -0.544817 3 Cl pz 73 0.519719 3 Cl px
122 -0.463069 5 Cl px 119 0.375574 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.518818D-01
MO Center= 1.2D-02, -2.4D-01, 5.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.404294 2 C s 76 -6.507951 3 Cl s
14 -4.788436 1 C s 16 -4.454451 1 C py
43 3.208744 2 C py 93 -2.660998 4 H s
121 2.445087 5 Cl s 37 2.042317 2 C s
17 1.942759 1 C pz 74 1.807635 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.643767D-01
MO Center= -2.6D-01, 1.4D-01, 9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.329783 5 Cl pz 75 -0.998842 3 Cl pz
124 -0.877920 5 Cl pz 118 0.666813 5 Cl px
117 -0.611022 5 Cl pz 79 0.572971 3 Cl pz
73 -0.501196 3 Cl px 72 0.453487 3 Cl pz
122 -0.438938 5 Cl px 119 0.355955 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.833571D-01
MO Center= -1.8D-01, 2.0D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.487970 1 C s 76 -6.148053 3 Cl s
41 -5.391050 2 C s 42 4.787837 2 C px
16 -3.829515 1 C py 121 3.558357 5 Cl s
15 3.207505 1 C px 44 -3.116204 2 C pz
43 2.679491 2 C py 93 -2.121855 4 H s
Vector 61 Occ=0.000000D+00 E= 4.953713D-01
MO Center= -1.9D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.014956 1 C pz 17 -0.817011 1 C pz
75 -0.589052 3 Cl pz 9 -0.543881 1 C pz
124 0.529925 5 Cl pz 11 0.519537 1 C px
40 0.517467 2 C pz 79 0.502478 3 Cl pz
15 -0.429924 1 C px 120 -0.392549 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.054513D-01
MO Center= -4.9D-01, -1.2D+00, 5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.114127 1 C s 16 -8.426239 1 C py
121 8.225103 5 Cl s 76 -6.759123 3 Cl s
41 -6.273094 2 C s 43 5.765065 2 C py
92 -5.291232 4 H s 42 4.901063 2 C px
44 -4.002979 2 C pz 15 3.798632 1 C px
Vector 63 Occ=0.000000D+00 E= 5.411005D-01
MO Center= 5.9D-01, -1.1D+00, 1.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.852303 1 C s 41 -12.932254 2 C s
76 -4.709169 3 Cl s 42 4.565594 2 C px
10 4.249645 1 C s 38 4.150199 2 C px
15 4.083815 1 C px 92 2.869901 4 H s
11 2.649884 1 C px 17 -2.645968 1 C pz
Vector 64 Occ=0.000000D+00 E= 5.670010D-01
MO Center= 6.8D-02, -5.4D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.498407 3 Cl s 41 -9.844070 2 C s
121 -8.903265 5 Cl s 16 5.452476 1 C py
14 5.165314 1 C s 43 -4.419860 2 C py
11 -4.269120 1 C px 10 -4.023911 1 C s
37 3.337911 2 C s 38 -3.220771 2 C px
Vector 65 Occ=0.000000D+00 E= 5.736610D-01
MO Center= 2.2D-01, -1.1D+00, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.811052 2 C pz 44 -1.785660 2 C pz
17 1.383190 1 C pz 13 -1.011573 1 C pz
79 0.969973 3 Cl pz 38 0.929567 2 C px
42 -0.916396 2 C px 75 -0.903304 3 Cl pz
15 0.661183 1 C px 36 -0.600264 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.933143D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.439131 3 Cl s 10 3.349911 1 C s
92 -3.175462 4 H s 42 2.921266 2 C px
37 2.853407 2 C s 41 -2.849624 2 C s
14 2.692407 1 C s 43 2.070809 2 C py
44 -2.022863 2 C pz 12 -2.012174 1 C py
Vector 67 Occ=0.000000D+00 E= 6.336260D-01
MO Center= -1.5D-01, -5.2D-01, 2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.597704 2 C s 14 -1.855130 1 C s
76 -1.410920 3 Cl s 11 1.144518 1 C px
13 1.115472 1 C pz 10 1.067044 1 C s
40 -0.987833 2 C pz 16 -0.766380 1 C py
121 0.745040 5 Cl s 43 0.709205 2 C py
Vector 68 Occ=0.000000D+00 E= 6.348718D-01
MO Center= 1.2D-01, -2.7D-01, 2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.807410 2 C s 14 -5.471383 1 C s
76 -4.373148 3 Cl s 10 3.307855 1 C s
38 2.484778 2 C px 121 2.173099 5 Cl s
37 -2.028983 2 C s 43 1.629886 2 C py
16 -1.514055 1 C py 40 -1.302561 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.898128D-01
MO Center= -7.8D-01, -2.8D-01, 4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.500280 5 Cl s 16 -5.407402 1 C py
41 -4.993538 2 C s 15 4.349605 1 C px
76 -3.889480 3 Cl s 43 3.254605 2 C py
42 2.787980 2 C px 44 -2.275331 2 C pz
92 -2.140452 4 H s 10 1.878125 1 C s
Vector 70 Occ=0.000000D+00 E= 7.266900D-01
MO Center= 3.5D-02, -5.7D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.663314 2 C s 14 -11.391938 1 C s
76 -9.714937 3 Cl s 121 4.343070 5 Cl s
43 3.640188 2 C py 10 2.703104 1 C s
12 -2.542596 1 C py 91 -2.130644 4 H s
16 -1.923945 1 C py 77 1.550147 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.503150D-01
MO Center= 1.9D-01, -4.9D-01, 3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.948249 1 C s 41 -14.831286 2 C s
10 -9.326052 1 C s 37 9.166061 2 C s
42 6.853014 2 C px 76 -5.629000 3 Cl s
15 5.029532 1 C px 38 -4.733830 2 C px
44 -4.073810 2 C pz 11 -3.689469 1 C px
Vector 72 Occ=0.000000D+00 E= 7.776605D-01
MO Center= 7.7D-02, -6.3D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -21.389773 2 C s 14 19.965635 1 C s
10 -8.926370 1 C s 37 6.763970 2 C s
15 6.600209 1 C px 42 6.057425 2 C px
44 -3.382025 2 C pz 121 3.296835 5 Cl s
38 -3.017287 2 C px 17 -2.990991 1 C pz
Vector 73 Occ=0.000000D+00 E= 8.287741D-01
MO Center= -1.9D-01, -6.3D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.146747 1 C s 41 -15.236422 2 C s
37 9.171071 2 C s 10 -6.567779 1 C s
42 3.944129 2 C px 15 3.410396 1 C px
121 -3.379877 5 Cl s 11 -3.348372 1 C px
16 2.791753 1 C py 17 -2.478678 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.468755D-01
MO Center= 1.8D-01, -8.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.241179 2 C pz 13 -0.841499 1 C pz
75 -0.775948 3 Cl pz 99 0.652086 4 H pz
44 -0.583730 2 C pz 11 -0.565735 1 C px
14 0.552770 1 C s 38 0.526885 2 C px
41 -0.499097 2 C s 51 0.452190 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.791090D-01
MO Center= -6.0D-01, -8.1D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.326771 1 C pz 99 -0.711357 4 H pz
40 -0.660794 2 C pz 11 0.657054 1 C px
120 -0.650864 5 Cl pz 131 0.442385 5 Cl d -1
17 -0.432220 1 C pz 53 -0.426623 2 C d 1
52 -0.363216 2 C d 0 97 -0.356300 4 H px
Vector 76 Occ=0.000000D+00 E= 9.780594D-01
MO Center= -6.3D-01, -6.0D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.910493 5 Cl s 76 -2.722046 3 Cl s
37 -2.383041 2 C s 11 2.195115 1 C px
14 -1.973260 1 C s 16 -1.856978 1 C py
12 -1.479218 1 C py 10 1.337068 1 C s
60 1.336420 3 Cl s 104 1.307761 5 Cl s
Vector 77 Occ=0.000000D+00 E= 1.072520D+00
MO Center= 1.1D+00, -5.6D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.829778 3 Cl s 60 -4.917873 3 Cl s
14 -4.245184 1 C s 37 3.882579 2 C s
43 -2.930296 2 C py 42 -2.901656 2 C px
59 2.558009 3 Cl s 16 2.502996 1 C py
41 -2.512535 2 C s 44 2.230548 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.128317D+00
MO Center= -4.0D-01, -9.5D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.291058 1 C d 0 99 -1.019734 4 H pz
40 0.933350 2 C pz 24 -0.856744 1 C d -1
23 -0.740668 1 C d -2 13 -0.688990 1 C pz
53 0.627425 2 C d 1 26 0.589686 1 C d 1
51 0.582208 2 C d -1 38 0.568935 2 C px
Vector 79 Occ=0.000000D+00 E= 1.134936D+00
MO Center= -1.1D+00, -2.2D-01, 6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.909076 2 C s 11 -5.479253 1 C px
41 -4.876502 2 C s 105 -4.839506 5 Cl s
121 4.215950 5 Cl s 10 -4.191353 1 C s
15 2.757743 1 C px 38 -2.298957 2 C px
13 2.148260 1 C pz 104 2.117894 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.192185D+00
MO Center= 3.8D-01, -7.9D-01, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.552564 1 C s 14 -9.671020 1 C s
37 -7.342747 2 C s 41 6.741935 2 C s
38 6.400771 2 C px 11 4.576771 1 C px
60 -4.150818 3 Cl s 40 -3.485940 2 C pz
42 -2.929321 2 C px 13 -2.505060 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.206117D+00
MO Center= 1.3D-01, -8.0D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.344339 2 C d 0 26 0.888308 1 C d 1
53 0.871861 2 C d 1 13 -0.841978 1 C pz
40 0.836738 2 C pz 24 0.760421 1 C d -1
27 -0.713239 1 C d 2 25 0.685533 1 C d 0
50 -0.676215 2 C d -2 11 -0.635477 1 C px
Vector 82 Occ=0.000000D+00 E= 1.243032D+00
MO Center= -3.0D-01, -8.0D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.360503 2 C s 14 7.725429 1 C s
10 -6.934322 1 C s 41 -6.065381 2 C s
92 -3.188616 4 H s 60 -3.040264 3 Cl s
12 -2.943187 1 C py 105 2.713309 5 Cl s
39 2.498233 2 C py 16 -2.223460 1 C py
Vector 83 Occ=0.000000D+00 E= 1.312922D+00
MO Center= -4.8D-01, -6.9D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.808471 5 Cl s 16 2.146302 1 C py
10 -2.114701 1 C s 14 -1.952397 1 C s
121 -1.940384 5 Cl s 37 -1.658477 2 C s
33 1.637503 2 C s 6 1.604477 1 C s
92 1.382875 4 H s 38 1.352713 2 C px
Vector 84 Occ=0.000000D+00 E= 1.426725D+00
MO Center= -6.2D-01, -1.0D+00, 5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.730259 1 C s 91 -4.685201 4 H s
14 -2.942269 1 C s 92 -2.823348 4 H s
121 2.646766 5 Cl s 98 -2.130395 4 H py
16 -1.771078 1 C py 27 -1.679226 1 C d 2
8 -1.485836 1 C py 12 -1.429050 1 C py
Vector 85 Occ=0.000000D+00 E= 1.434796D+00
MO Center= -1.5D-01, -1.2D+00, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.011800 1 C s 41 7.012050 2 C s
37 -6.515773 2 C s 14 -6.074678 1 C s
38 2.832141 2 C px 121 2.443189 5 Cl s
11 2.272441 1 C px 92 -2.220459 4 H s
16 -2.151829 1 C py 91 -2.027570 4 H s
Vector 86 Occ=0.000000D+00 E= 1.672768D+00
MO Center= 2.4D-01, -9.0D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.957791 1 C s 41 -10.414632 2 C s
37 9.818823 2 C s 10 -5.524623 1 C s
42 3.630057 2 C px 60 -3.349497 3 Cl s
23 3.249618 1 C d -2 15 2.948369 1 C px
50 2.765839 2 C d -2 44 -2.135042 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141626D+00
MO Center= 4.8D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.498256 3 Cl pz 69 1.376136 3 Cl pz
117 -1.038524 5 Cl pz 114 0.978885 5 Cl pz
75 0.873291 3 Cl pz 70 -0.752003 3 Cl px
67 0.689114 3 Cl px 120 0.578938 5 Cl pz
63 -0.539353 3 Cl pz 115 -0.519491 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.183735D+00
MO Center= 8.5D-01, 3.3D-01, -5.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.474429 2 C s 14 -1.893897 1 C s
37 -1.712314 2 C s 71 -1.469267 3 Cl py
10 1.338237 1 C s 70 1.239727 3 Cl px
68 1.205843 3 Cl py 67 -1.180956 3 Cl px
38 0.902269 2 C px 73 -0.838642 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200741D+00
MO Center= -5.1D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.530926 5 Cl pz 114 -1.383517 5 Cl pz
72 -1.100798 3 Cl pz 69 0.967139 3 Cl pz
120 -0.928952 5 Cl pz 115 0.760037 5 Cl px
112 -0.687122 5 Cl px 75 0.673278 3 Cl pz
70 -0.545743 3 Cl px 108 0.538351 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.218589D+00
MO Center= -9.1D-02, 3.5D-01, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.781208 1 C s 41 -1.563662 2 C s
76 -1.384719 3 Cl s 15 1.190012 1 C px
91 -1.165487 4 H s 42 1.077985 2 C px
115 -1.052421 5 Cl px 37 0.926809 2 C s
112 0.911562 5 Cl px 121 0.875009 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237424D+00
MO Center= 1.3D+00, 2.1D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.696792 3 Cl d -1 83 0.540151 3 Cl d 1
84 -0.475684 3 Cl d 2 86 -0.468705 3 Cl d -1
88 -0.354463 3 Cl d 1 89 0.314457 3 Cl d 2
127 -0.224682 5 Cl d 0 82 0.219180 3 Cl d 0
117 -0.217660 5 Cl pz 114 0.195603 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250164D+00
MO Center= 8.3D-02, 3.2D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.943630 1 C s 116 -0.941405 5 Cl py
113 0.845575 5 Cl py 42 0.788729 2 C px
76 -0.763268 3 Cl s 41 -0.718989 2 C s
119 0.563275 5 Cl py 70 -0.551547 3 Cl px
91 -0.548573 4 H s 82 -0.469961 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275176D+00
MO Center= -1.3D+00, 4.2D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.765270 5 Cl d 0 132 -0.507711 5 Cl d 0
125 -0.409858 5 Cl d -2 128 0.400038 5 Cl d 1
126 -0.364031 5 Cl d -1 130 0.272069 5 Cl d -2
133 -0.264650 5 Cl d 1 44 -0.245346 2 C pz
72 0.244252 3 Cl pz 131 0.242800 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.298741D+00
MO Center= -3.3D-01, 2.9D-01, 8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.126407 2 C s 14 -6.289078 1 C s
15 -1.568293 1 C px 42 -1.321553 2 C px
37 -1.243702 2 C s 71 -1.173120 3 Cl py
76 -1.009252 3 Cl s 17 0.941058 1 C pz
68 0.827702 3 Cl py 10 0.771089 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308692D+00
MO Center= -6.6D-01, 4.5D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.057757 5 Cl s 16 -1.570105 1 C py
115 -1.071872 5 Cl px 14 -0.955664 1 C s
112 0.880590 5 Cl px 116 0.846347 5 Cl py
93 -0.756359 4 H s 71 0.698817 3 Cl py
76 0.673304 3 Cl s 113 -0.673357 5 Cl py
Vector 96 Occ=0.000000D+00 E= 2.366862D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.621393 3 Cl d 0 87 -0.548184 3 Cl d 0
126 -0.473030 5 Cl d -1 81 -0.383208 3 Cl d -1
131 0.382047 5 Cl d -1 80 -0.362255 3 Cl d -2
86 0.341542 3 Cl d -1 128 -0.341382 5 Cl d 1
85 0.320614 3 Cl d -2 129 0.311280 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414288D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642385 5 Cl d -1 131 -0.583395 5 Cl d -1
82 0.477309 3 Cl d 0 87 -0.473189 3 Cl d 0
128 0.400560 5 Cl d 1 129 -0.384083 5 Cl d 2
133 -0.368989 5 Cl d 1 134 0.351227 5 Cl d 2
13 -0.327893 1 C pz 40 0.311496 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.421478D+00
MO Center= 4.5D-01, 2.2D-01, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.889128 3 Cl s 121 -2.605627 5 Cl s
16 2.203991 1 C py 43 -2.095109 2 C py
10 -1.972300 1 C s 14 -1.971715 1 C s
42 -1.866207 2 C px 37 1.550520 2 C s
44 1.490619 2 C pz 15 -1.228682 1 C px
Vector 99 Occ=0.000000D+00 E= 2.423056D+00
MO Center= 4.2D-01, 2.5D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.752805 2 C s 76 -4.361343 3 Cl s
14 -4.284882 1 C s 121 3.726748 5 Cl s
37 -3.025109 2 C s 16 -2.455423 1 C py
43 2.111820 2 C py 10 2.083056 1 C s
71 -1.107891 3 Cl py 60 1.101933 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.448845D+00
MO Center= -7.2D-01, 2.1D-01, 3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.768748 1 C s 37 -3.525328 2 C s
11 1.874450 1 C px 38 1.735633 2 C px
14 -1.593767 1 C s 91 -1.404559 4 H s
13 -0.935048 1 C pz 16 0.877440 1 C py
76 0.805842 3 Cl s 129 0.792418 5 Cl d 2
Vector 101 Occ=0.000000D+00 E= 2.547254D+00
MO Center= -4.2D-01, -3.8D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.488515 1 C s 41 -4.162188 2 C s
91 2.306301 4 H s 12 1.925090 1 C py
37 1.579455 2 C s 60 -1.472769 3 Cl s
105 -1.439162 5 Cl s 121 -0.866119 5 Cl s
71 0.860880 3 Cl py 42 0.838739 2 C px
Vector 102 Occ=0.000000D+00 E= 2.587393D+00
MO Center= 1.1D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.029257 2 C pz 9 0.883371 1 C pz
32 -0.845011 2 C pz 5 -0.731543 1 C pz
34 0.510784 2 C px 40 -0.503361 2 C pz
7 0.437932 1 C px 30 -0.420282 2 C px
3 -0.369101 1 C px 72 -0.350701 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.713258D+00
MO Center= 1.2D-01, -9.4D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.966905 1 C s 41 -7.765704 2 C s
10 -4.899677 1 C s 91 3.793357 4 H s
60 2.052925 3 Cl s 39 -1.725393 2 C py
38 -1.629439 2 C px 12 1.594685 1 C py
42 1.491522 2 C px 40 1.278414 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734803D+00
MO Center= -3.0D-01, -1.9D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.077358 1 C s 41 -6.626219 2 C s
10 -5.982331 1 C s 37 5.468735 2 C s
60 -3.424516 3 Cl s 105 2.997333 5 Cl s
42 2.027879 2 C px 116 -1.997535 5 Cl py
71 1.672391 3 Cl py 39 1.558782 2 C py
Vector 105 Occ=0.000000D+00 E= 2.759675D+00
MO Center= -1.2D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.240024 1 C pz 36 -1.116415 2 C pz
5 -0.857220 1 C pz 32 0.751324 2 C pz
7 0.620780 1 C px 34 -0.558439 2 C px
17 0.509490 1 C pz 13 -0.483197 1 C pz
44 -0.481374 2 C pz 40 0.457610 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.919614D+00
MO Center= 1.7D-02, -8.5D-01, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.309374 2 C s 41 -5.112075 2 C s
14 3.857445 1 C s 10 -3.350884 1 C s
91 -1.751671 4 H s 11 -1.655989 1 C px
15 1.632774 1 C px 12 -1.587136 1 C py
60 -1.398485 3 Cl s 35 1.301127 2 C py
Vector 107 Occ=0.000000D+00 E= 2.972471D+00
MO Center= 7.6D-02, -8.7D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.103125 2 C s 14 -3.266116 1 C s
37 -2.115037 2 C s 10 1.917561 1 C s
15 -1.326382 1 C px 42 -1.093346 2 C px
26 0.912766 1 C d 1 60 0.888468 3 Cl s
11 0.860157 1 C px 35 -0.845346 2 C py
Vector 108 Occ=0.000000D+00 E= 2.978874D+00
MO Center= 8.1D-02, -9.1D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.542085 1 C d 0 48 -0.476767 2 C d 1
47 -0.394750 2 C d 0 21 0.388044 1 C d 1
49 0.384936 2 C d 2 52 0.370864 2 C d 0
46 -0.341287 2 C d -1 53 0.333448 2 C d 1
25 -0.314911 1 C d 0 40 -0.263515 2 C pz
Vector 109 Occ=0.000000D+00 E= 3.102666D+00
MO Center= -8.8D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.443158 2 C s 14 4.951714 1 C s
37 3.739372 2 C s 10 -2.950836 1 C s
91 1.757275 4 H s 8 1.086874 1 C py
42 1.083548 2 C px 60 -1.070713 3 Cl s
15 0.965701 1 C px 11 -0.888851 1 C px
Vector 110 Occ=0.000000D+00 E= 3.104073D+00
MO Center= 3.3D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.576138 1 C d -1 46 0.573363 2 C d -1
47 -0.453727 2 C d 0 45 0.365639 2 C d -2
22 -0.311890 1 C d 2 24 -0.310905 1 C d -1
52 0.310456 2 C d 0 21 0.306830 1 C d 1
51 -0.272544 2 C d -1 13 -0.221706 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.212020D+00
MO Center= -3.8D-01, -8.8D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.331054 2 C s 105 -2.049260 5 Cl s
41 -1.591361 2 C s 8 1.578769 1 C py
11 -1.555641 1 C px 116 1.287543 5 Cl py
14 1.255686 1 C s 7 -1.100103 1 C px
23 -1.076622 1 C d -2 115 -0.993478 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273402D+00
MO Center= 1.3D-01, -9.3D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.230436 3 Cl s 91 1.634738 4 H s
37 -1.611365 2 C s 10 -1.579770 1 C s
8 1.122452 1 C py 92 1.045284 4 H s
98 0.992307 4 H py 70 -0.973278 3 Cl px
39 -0.925590 2 C py 71 -0.927533 3 Cl py
Vector 113 Occ=0.000000D+00 E= 3.286834D+00
MO Center= 3.9D-02, -8.0D-01, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.657420 1 C s 14 -4.152038 1 C s
37 -2.513120 2 C s 41 2.439182 2 C s
91 -1.639893 4 H s 105 -1.578088 5 Cl s
34 1.420129 2 C px 38 0.947030 2 C px
116 0.901533 5 Cl py 42 -0.890050 2 C px
Vector 114 Occ=0.000000D+00 E= 3.300485D+00
MO Center= -3.8D-02, -9.3D-01, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.626026 1 C d -1 46 -0.623133 2 C d -1
19 0.610516 1 C d -1 51 0.542323 2 C d -1
40 0.346296 2 C pz 18 0.340316 1 C d -2
13 -0.332093 1 C pz 50 0.328372 2 C d -2
9 0.319346 1 C pz 23 -0.320395 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.361426D+00
MO Center= -3.7D-02, -8.8D-01, 2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -6.008505 2 C s 10 5.471927 1 C s
14 -5.000443 1 C s 41 4.556748 2 C s
38 2.506430 2 C px 11 1.974773 1 C px
42 -1.528632 2 C px 7 1.412695 1 C px
13 -1.199498 1 C pz 40 -1.121319 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.541580D+00
MO Center= 1.2D-02, -9.1D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.709428 2 C pz 52 0.644125 2 C d 0
13 -0.623544 1 C pz 47 -0.614104 2 C d 0
53 0.502497 2 C d 1 21 -0.497285 1 C d 1
20 -0.494353 1 C d 0 25 0.488153 1 C d 0
48 -0.486745 2 C d 1 26 0.477516 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.544509D+00
MO Center= -1.7D-01, -8.4D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.062572 2 C s 14 -4.494868 1 C s
38 2.789952 2 C px 37 -2.697023 2 C s
11 2.581805 1 C px 10 2.481935 1 C s
60 -2.479475 3 Cl s 91 2.192788 4 H s
7 2.009600 1 C px 27 1.793030 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.711511D+00
MO Center= -9.0D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403322 2 C s 14 -2.729973 1 C s
23 -1.997455 1 C d -2 121 1.836482 5 Cl s
76 -1.510807 3 Cl s 50 -1.429276 2 C d -2
37 -1.312763 2 C s 16 -1.224013 1 C py
12 -1.135959 1 C py 10 1.124080 1 C s
Vector 119 Occ=0.000000D+00 E= 3.841746D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018870 4 H pz 99 -0.852889 4 H pz
94 0.510971 4 H px 97 -0.428124 4 H px
13 0.356883 1 C pz 19 0.322397 1 C d -1
20 -0.303287 1 C d 0 24 -0.304773 1 C d -1
25 0.291447 1 C d 0 95 0.274154 4 H py
Vector 120 Occ=0.000000D+00 E= 3.948110D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.201755 1 C s 37 -2.737527 2 C s
11 2.509582 1 C px 38 1.834299 2 C px
121 1.227392 5 Cl s 97 -1.062009 4 H px
94 1.051361 4 H px 40 -1.044416 2 C pz
13 -1.017033 1 C pz 12 -0.900412 1 C py
Vector 121 Occ=0.000000D+00 E= 4.338302D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.686199 1 C s 7 -1.356690 1 C px
37 -1.359747 2 C s 91 -1.322129 4 H s
34 -1.275688 2 C px 60 1.123035 3 Cl s
76 -1.110580 3 Cl s 121 1.038174 5 Cl s
105 -0.931305 5 Cl s 92 -0.912059 4 H s
Vector 122 Occ=0.000000D+00 E= 4.794422D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.911793 1 C s 41 1.448841 2 C s
92 -1.378566 4 H s 16 -1.280340 1 C py
7 1.211257 1 C px 14 -1.205026 1 C s
34 1.113094 2 C px 60 -1.050736 3 Cl s
121 0.997587 5 Cl s 8 0.967674 1 C py
Vector 123 Occ=0.000000D+00 E= 9.582323D+00
MO Center= 2.8D-01, 3.3D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.536937 1 C s 58 2.467237 3 Cl s
57 -2.062516 3 Cl s 103 2.035461 5 Cl s
76 -1.999037 3 Cl s 102 -1.705779 5 Cl s
59 -1.607206 3 Cl s 60 1.410888 3 Cl s
104 -1.326453 5 Cl s 121 -1.248120 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.684293D+00
MO Center= -3.2D-01, 3.7D-01, 5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.488567 5 Cl s 76 2.465915 3 Cl s
121 -2.089462 5 Cl s 58 -2.070010 3 Cl s
102 -2.068427 5 Cl s 57 1.715448 3 Cl s
104 -1.647464 5 Cl s 14 -1.500321 1 C s
59 1.371059 3 Cl s 42 -1.353826 2 C px
Vector 125 Occ=0.000000D+00 E= 2.315865D+01
MO Center= 1.2D-01, -8.9D-01, 1.7D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.689039 2 C s 28 -1.564313 2 C s
14 1.450983 1 C s 2 1.383352 1 C s
1 -1.281926 1 C s 41 -1.205146 2 C s
42 0.564025 2 C px 33 -0.532000 2 C s
91 0.524327 4 H s 37 0.447546 2 C s
Vector 126 Occ=0.000000D+00 E= 2.375419D+01
MO Center= -9.5D-02, -8.9D-01, 2.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.737622 1 C s 1 -1.573449 1 C s
29 -1.425074 2 C s 28 1.290124 2 C s
6 -0.674435 1 C s 33 0.536444 2 C s
10 -0.475004 1 C s 14 -0.451450 1 C s
34 -0.428510 2 C px 7 -0.376823 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558110D+01
MO Center= -8.5D-04, 3.6D-01, -9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.128820 3 Cl pz 63 2.108183 3 Cl pz
111 2.103717 5 Cl pz 108 2.082585 5 Cl pz
69 -1.497442 3 Cl pz 114 -1.475153 5 Cl pz
64 1.063851 3 Cl px 61 1.053541 3 Cl px
109 1.052055 5 Cl px 106 1.041489 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.568850D+01
MO Center= 7.7D-01, 2.9D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.206564 3 Cl py 62 2.187616 3 Cl py
64 -1.972390 3 Cl px 61 -1.955076 3 Cl px
68 -1.569875 3 Cl py 67 1.395688 3 Cl px
109 1.167860 5 Cl px 106 1.157133 5 Cl px
110 1.032676 5 Cl py 107 1.023314 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569581D+01
MO Center= -3.1D-02, 3.6D-01, -8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.154723 5 Cl pz 108 -2.135378 5 Cl pz
66 2.124572 3 Cl pz 63 2.106240 3 Cl pz
114 1.524769 5 Cl pz 69 -1.508160 3 Cl pz
109 -1.031990 5 Cl px 106 -1.022729 5 Cl px
64 1.000321 3 Cl px 61 0.991696 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584692D+01
MO Center= -8.0D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.576107 1 C s 41 -2.347612 2 C s
109 -1.905947 5 Cl px 106 -1.891530 5 Cl px
110 -1.794963 5 Cl py 107 -1.781536 5 Cl py
111 1.436067 5 Cl pz 108 1.425245 5 Cl pz
112 1.364833 5 Cl px 65 1.332394 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664734D+01
MO Center= -3.5D-01, 3.6D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.127003 5 Cl py 110 2.126649 5 Cl py
106 -1.717761 5 Cl px 109 -1.717729 5 Cl px
113 -1.630956 5 Cl py 62 1.397053 3 Cl py
65 1.395856 3 Cl py 61 1.364344 3 Cl px
64 1.363604 3 Cl px 112 1.313958 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.719135D+01
MO Center= 3.2D-01, 3.0D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.949876 2 C s 14 -2.622230 1 C s
37 -2.542014 2 C s 10 1.971296 1 C s
60 1.962183 3 Cl s 61 -1.775198 3 Cl px
64 -1.765303 3 Cl px 62 -1.721268 3 Cl py
65 -1.711509 3 Cl py 107 1.714424 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148802D+02
MO Center= 2.6D-01, 3.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.471120 3 Cl s 101 1.232117 5 Cl s
55 -1.182345 3 Cl s 57 -1.118291 3 Cl s
100 -0.990419 5 Cl s 102 -0.935428 5 Cl s
58 0.766529 3 Cl s 103 0.639594 5 Cl s
14 0.558417 1 C s 76 -0.448963 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149913D+02
MO Center= -3.0D-01, 3.8D-01, 4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.471760 5 Cl s 56 -1.233202 3 Cl s
100 -1.182482 5 Cl s 102 -1.121634 5 Cl s
55 0.990651 3 Cl s 57 0.941045 3 Cl s
103 0.773041 5 Cl s 58 -0.650319 3 Cl s
76 0.573682 3 Cl s 121 -0.485812 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007456D+02
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007082D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.962852D+00
MO Center= 6.0D-01, -8.8D-01, -6.3D-02, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.560812 2 C s 29 0.460334 2 C s
1 0.054515 1 C s 2 0.045211 1 C s
14 -0.034544 1 C s 41 0.029409 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959256D+00
MO Center= -5.6D-01, -9.0D-01, 5.2D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560620 1 C s 2 0.460051 1 C s
28 -0.054743 2 C s 29 -0.044488 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237512D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610026 3 Cl s 57 0.496262 3 Cl s
56 -0.326373 3 Cl s 55 -0.121763 3 Cl s
59 0.062951 3 Cl s 76 0.051768 3 Cl s
14 -0.041158 1 C s 60 -0.029763 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200545D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610089 5 Cl s 102 0.496231 5 Cl s
101 -0.326370 5 Cl s 100 -0.121764 5 Cl s
104 0.062937 5 Cl s 121 0.040186 5 Cl s
105 -0.029886 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064088D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.811368 3 Cl py 61 0.725768 3 Cl px
63 -0.576267 3 Cl pz 65 0.218905 3 Cl py
64 0.195806 3 Cl px 66 -0.155474 3 Cl pz
68 0.035990 3 Cl py 67 0.032181 3 Cl px
69 -0.025556 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.052973D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.866327 3 Cl px 62 -0.866529 3 Cl py
64 0.233656 3 Cl px 65 -0.233712 3 Cl py
63 -0.128951 3 Cl pz 67 0.038086 3 Cl px
68 -0.038123 3 Cl py 66 -0.034779 3 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.052871D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.081246 3 Cl pz 61 0.490347 3 Cl px
62 0.329331 3 Cl py 66 0.291617 3 Cl pz
64 0.132249 3 Cl px 65 0.088822 3 Cl py
69 0.047552 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.027211D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.977905 5 Cl py 106 -0.741191 5 Cl px
110 0.263831 5 Cl py 109 -0.199969 5 Cl px
108 0.107269 5 Cl pz 113 0.043433 5 Cl py
112 -0.032912 5 Cl px 111 0.028941 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.016366D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.070863 5 Cl pz 106 0.536296 5 Cl px
107 0.289013 5 Cl py 111 0.288815 5 Cl pz
109 0.144641 5 Cl px 110 0.077948 5 Cl py
114 0.047154 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015615D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.825033 5 Cl px 107 0.691092 5 Cl py
108 -0.599700 5 Cl pz 109 0.222515 5 Cl px
110 0.186388 5 Cl py 111 -0.161741 5 Cl pz
112 0.036294 5 Cl px 113 0.030410 5 Cl py
114 -0.026384 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.429208D-01
MO Center= 9.7D-01, -1.1D-01, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.494107 3 Cl s 60 0.449026 3 Cl s
58 -0.326421 3 Cl s 14 0.274852 1 C s
33 0.226779 2 C s 76 -0.206876 3 Cl s
57 -0.176695 3 Cl s 104 0.145244 5 Cl s
6 0.135772 1 C s 105 0.129647 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.986487D-01
MO Center= -8.8D-01, 6.6D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.482790 5 Cl s 105 0.444564 5 Cl s
103 -0.320205 5 Cl s 59 -0.240199 3 Cl s
6 0.224263 1 C s 60 -0.210392 3 Cl s
102 -0.173953 5 Cl s 58 0.156719 3 Cl s
41 0.149511 2 C s 121 -0.147731 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.718108D-01
MO Center= -2.9D-01, -5.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.320960 1 C s 104 -0.319766 5 Cl s
105 -0.317211 5 Cl s 33 0.275074 2 C s
103 0.206739 5 Cl s 59 -0.196697 3 Cl s
60 -0.195457 3 Cl s 10 0.194044 1 C s
37 0.145053 2 C s 58 0.125723 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.163028D-01
MO Center= 2.7D-01, -4.2D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.276038 3 Cl s 41 -0.269096 2 C s
33 0.261608 2 C s 14 0.235541 1 C s
59 -0.221618 3 Cl s 37 0.219638 2 C s
6 -0.197125 1 C s 10 -0.170921 1 C s
91 -0.165531 4 H s 71 -0.161715 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.428632D-01
MO Center= 2.6D-01, -3.3D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.247229 3 Cl py 7 0.197169 1 C px
34 -0.187520 2 C px 116 0.177231 5 Cl py
60 0.168572 3 Cl s 62 -0.164305 3 Cl py
70 0.141454 3 Cl px 3 0.139395 1 C px
72 -0.135898 3 Cl pz 30 -0.130100 2 C px
Vector 18 Occ=1.000000D+00 E=-4.230732D-01
MO Center= -9.7D-01, -2.6D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.281368 2 C s 115 0.261300 5 Cl px
8 0.242563 1 C py 14 -0.231270 1 C s
116 -0.231869 5 Cl py 105 -0.196011 5 Cl s
106 -0.170015 5 Cl px 4 0.161388 1 C py
107 0.151850 5 Cl py 37 -0.143629 2 C s
Vector 19 Occ=1.000000D+00 E=-3.671158D-01
MO Center= 6.8D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.351706 3 Cl pz 63 -0.216607 3 Cl pz
75 0.181161 3 Cl pz 70 0.174471 3 Cl px
36 0.168021 2 C pz 69 0.159186 3 Cl pz
117 0.153417 5 Cl pz 9 0.138725 1 C pz
61 -0.107546 3 Cl px 32 0.106599 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.372115D-01
MO Center= 1.3D+00, -1.2D-02, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.481219 1 C s 41 -0.468762 2 C s
70 0.404372 3 Cl px 71 -0.315665 3 Cl py
61 -0.248882 3 Cl px 73 0.228798 3 Cl px
62 0.197181 3 Cl py 67 0.185912 3 Cl px
74 -0.185679 3 Cl py 37 0.183545 2 C s
Vector 21 Occ=1.000000D+00 E=-3.211551D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371444 5 Cl pz 72 -0.276006 3 Cl pz
108 -0.229451 5 Cl pz 120 0.211836 5 Cl pz
115 0.186454 5 Cl px 63 0.170343 3 Cl pz
114 0.169410 5 Cl pz 75 -0.160766 3 Cl pz
70 -0.135845 3 Cl px 9 0.127704 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.857303D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.481360 2 C s 14 0.460183 1 C s
115 0.357135 5 Cl px 116 0.329009 5 Cl py
117 -0.268119 5 Cl pz 118 0.232585 5 Cl px
106 -0.219393 5 Cl px 119 0.208998 5 Cl py
107 -0.205268 5 Cl py 120 -0.173160 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.315607D-01
MO Center= -2.4D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.290135 5 Cl pz 72 0.219284 3 Cl pz
9 -0.209913 1 C pz 120 0.206794 5 Cl pz
36 -0.191328 2 C pz 13 -0.179743 1 C pz
108 -0.175409 5 Cl pz 40 -0.161759 2 C pz
75 0.159833 3 Cl pz 115 0.145840 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.614696D-01
MO Center= 5.5D-01, -7.2D-01, -8.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.359088 2 C s 76 -0.326496 3 Cl s
121 0.319591 5 Cl s 35 -0.262493 2 C py
71 0.259583 3 Cl py 16 -0.255060 1 C py
39 -0.253562 2 C py 74 0.224149 3 Cl py
42 0.206295 2 C px 38 0.192651 2 C px
Vector 25 Occ=0.000000D+00 E=-4.574974D-02
MO Center= 1.0D-01, -6.7D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.473323 1 C pz 44 -0.470734 2 C pz
40 -0.421791 2 C pz 13 0.381881 1 C pz
36 -0.277178 2 C pz 9 0.249578 1 C pz
15 0.228927 1 C px 42 -0.226100 2 C px
38 -0.207657 2 C px 11 0.187609 1 C px
Vector 26 Occ=0.000000D+00 E=-2.906937D-02
MO Center= 4.2D-01, 2.1D-01, -2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.425108 2 C s 76 -1.998715 3 Cl s
121 -1.173682 5 Cl s 14 0.773830 1 C s
78 0.599135 3 Cl py 37 0.590031 2 C s
16 0.531877 1 C py 77 0.520896 3 Cl px
42 0.507976 2 C px 43 0.500817 2 C py
Vector 27 Occ=0.000000D+00 E=-1.051266D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.523462 4 H s 14 -1.797339 1 C s
10 -0.772219 1 C s 15 0.720154 1 C px
121 0.663237 5 Cl s 16 0.594392 1 C py
92 0.575513 4 H s 17 -0.521321 1 C pz
76 -0.461418 3 Cl s 123 -0.380946 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.363214D-03
MO Center= -7.5D-02, 2.2D-01, -2.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.750394 1 C s 41 -7.681407 2 C s
121 -3.175662 5 Cl s 16 2.314455 1 C py
76 1.854908 3 Cl s 42 1.503737 2 C px
43 -1.263501 2 C py 93 1.240444 4 H s
123 1.041254 5 Cl py 17 -1.029067 1 C pz
Vector 29 Occ=0.000000D+00 E= 2.401967D-02
MO Center= 1.0D+00, -1.8D-02, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.819168 1 C s 76 -4.372582 3 Cl s
42 2.923601 2 C px 121 2.519182 5 Cl s
43 2.369291 2 C py 16 -2.287456 1 C py
44 -2.096010 2 C pz 93 -1.663745 4 H s
15 1.644313 1 C px 78 1.208540 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.908578D-02
MO Center= -1.3D-01, -7.2D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.340034 2 C s 14 -8.051437 1 C s
15 -3.968359 1 C px 42 -2.842854 2 C px
17 1.926316 1 C pz 93 -1.490462 4 H s
44 1.379693 2 C pz 121 -1.358193 5 Cl s
123 0.885900 5 Cl py 119 -0.407597 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.831027D-02
MO Center= 6.6D-02, -2.5D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.536853 3 Cl pz 17 0.434767 1 C pz
124 0.363721 5 Cl pz 77 0.273569 3 Cl px
75 -0.260311 3 Cl pz 120 -0.233108 5 Cl pz
15 0.212126 1 C px 122 0.184285 5 Cl px
13 -0.158324 1 C pz 78 0.146605 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.453332D-02
MO Center= -1.5D-01, 1.2D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.795387 2 C s 14 -2.107900 1 C s
121 -1.719148 5 Cl s 16 1.617043 1 C py
42 -1.389939 2 C px 15 -1.269243 1 C px
78 -0.994457 3 Cl py 122 -0.844072 5 Cl px
77 0.784775 3 Cl px 44 0.716915 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.877018D-02
MO Center= 4.1D-01, -8.0D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093318 3 Cl pz 17 -0.774832 1 C pz
77 0.539685 3 Cl px 124 -0.506944 5 Cl pz
75 -0.391025 3 Cl pz 15 -0.361941 1 C px
78 0.290989 3 Cl py 120 0.261955 5 Cl pz
44 0.258733 2 C pz 122 -0.254519 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.990274D-02
MO Center= -1.3D-01, 9.7D-02, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.867111 1 C s 76 -2.250299 3 Cl s
93 -1.830458 4 H s 43 1.331416 2 C py
41 -1.301909 2 C s 42 1.280334 2 C px
16 -1.083234 1 C py 44 -1.001904 2 C pz
92 -0.848552 4 H s 122 0.604841 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.913157D-02
MO Center= -6.6D-01, -1.6D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.327913 2 C s 14 -11.477479 1 C s
76 -4.618199 3 Cl s 43 2.979171 2 C py
15 -1.752285 1 C px 16 -1.641962 1 C py
17 1.331860 1 C pz 10 1.236908 1 C s
93 1.227589 4 H s 123 -1.226323 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.192982D-02
MO Center= -7.6D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.485911 5 Cl pz 17 -1.012113 1 C pz
122 0.733027 5 Cl px 44 -0.729346 2 C pz
79 0.723685 3 Cl pz 15 -0.469722 1 C px
120 -0.417408 5 Cl pz 123 0.381157 5 Cl py
77 0.365671 3 Cl px 42 -0.322909 2 C px
Vector 37 Occ=0.000000D+00 E= 1.014323D-01
MO Center= -5.2D-02, -9.1D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.749757 1 C s 41 -11.583897 2 C s
15 4.540425 1 C px 16 4.141626 1 C py
121 -4.046891 5 Cl s 93 3.893291 4 H s
17 -3.370905 1 C pz 122 -1.543561 5 Cl px
43 -1.055893 2 C py 77 0.898917 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.129078D-01
MO Center= -8.8D-01, -1.5D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.969911 1 C s 121 4.936536 5 Cl s
16 -4.283559 1 C py 15 3.952762 1 C px
41 -3.867013 2 C s 76 -3.439488 3 Cl s
42 3.187136 2 C px 93 -3.106553 4 H s
43 2.575426 2 C py 44 -2.282295 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.192346D-01
MO Center= 5.3D-01, -1.2D+00, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.236130 2 C s 14 -12.435427 1 C s
16 -6.918915 1 C py 43 5.863094 2 C py
76 -5.144482 3 Cl s 93 -3.864911 4 H s
121 3.826162 5 Cl s 42 -3.434922 2 C px
17 2.879047 1 C pz 15 -2.053653 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355046D-01
MO Center= 2.8D-01, -7.2D-01, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.862650 2 C pz 17 -3.446993 1 C pz
42 1.905627 2 C px 79 -1.848946 3 Cl pz
15 -1.676670 1 C px 124 1.354376 5 Cl pz
43 1.019787 2 C py 77 -0.924933 3 Cl px
16 -0.873908 1 C py 122 0.670854 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.390678D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.748802 4 H s 41 -5.257421 2 C s
15 4.118071 1 C px 14 -3.740207 1 C s
17 -2.622709 1 C pz 16 2.158422 1 C py
92 1.308247 4 H s 43 1.165511 2 C py
121 1.069584 5 Cl s 37 0.950773 2 C s
Vector 42 Occ=0.000000D+00 E= 1.604970D-01
MO Center= 3.4D-01, -5.3D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.935862 1 C s 76 -15.043446 3 Cl s
41 -13.743727 2 C s 42 12.463178 2 C px
44 -7.627852 2 C pz 121 -7.166222 5 Cl s
43 5.334027 2 C py 15 3.841415 1 C px
78 3.198421 3 Cl py 123 2.266778 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.747975D-01
MO Center= 1.3D-01, -1.2D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -67.338542 2 C s 14 62.233664 1 C s
15 16.450612 1 C px 42 15.740735 2 C px
17 -8.445959 1 C pz 44 -7.925950 2 C pz
76 2.903927 3 Cl s 77 -1.965403 3 Cl px
93 1.550052 4 H s 122 -1.078171 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.151796D-01
MO Center= 1.3D-01, -7.1D-02, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.348584 3 Cl s 121 -21.806315 5 Cl s
41 -15.639217 2 C s 43 -14.282291 2 C py
16 13.625394 1 C py 42 -9.499388 2 C px
44 8.550635 2 C pz 15 -8.205768 1 C px
14 7.853162 1 C s 123 4.817183 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.248972D-01
MO Center= -4.7D-01, -1.1D+00, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -27.396579 2 C s 14 26.970763 1 C s
121 13.102213 5 Cl s 16 -12.658783 1 C py
42 10.022098 2 C px 15 9.441307 1 C px
44 -6.703174 2 C pz 43 6.213110 2 C py
93 -5.665950 4 H s 92 -4.755988 4 H s
Vector 46 Occ=0.000000D+00 E= 2.811349D-01
MO Center= -2.0D-01, -3.8D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -34.121839 2 C s 14 31.656288 1 C s
15 8.552405 1 C px 42 7.340617 2 C px
17 -5.846358 1 C pz 16 5.779770 1 C py
10 -5.398710 1 C s 121 -4.979100 5 Cl s
37 4.357571 2 C s 93 3.761965 4 H s
Vector 47 Occ=0.000000D+00 E= 3.352669D-01
MO Center= 7.2D-02, 1.3D-02, -3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.374828 2 C s 87 0.312606 3 Cl d 0
88 0.303829 3 Cl d 1 133 -0.253708 5 Cl d 1
76 -0.221187 3 Cl s 131 -0.216265 5 Cl d -1
16 -0.213571 1 C py 75 -0.213731 3 Cl pz
134 0.212319 5 Cl d 2 89 -0.200727 3 Cl d 2
Vector 48 Occ=0.000000D+00 E= 3.392903D-01
MO Center= 3.5D-01, -6.1D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.129385 1 C s 41 -6.528577 2 C s
42 4.769231 2 C px 76 -3.851977 3 Cl s
16 -3.690324 1 C py 44 -3.055916 2 C pz
93 -3.049769 4 H s 43 2.481378 2 C py
92 -2.051807 4 H s 78 1.365209 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.591068D-01
MO Center= 7.4D-01, 2.1D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.536016 3 Cl d -1 79 -0.490886 3 Cl pz
75 0.452422 3 Cl pz 44 0.350506 2 C pz
124 -0.297126 5 Cl pz 120 0.289088 5 Cl pz
131 0.261496 5 Cl d -1 89 -0.243081 3 Cl d 2
77 -0.241530 3 Cl px 14 -0.236927 1 C s
Vector 50 Occ=0.000000D+00 E= 3.650791D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.340650 2 C s 14 5.132976 1 C s
42 2.351734 2 C px 77 -1.291573 3 Cl px
16 1.176106 1 C py 73 1.093599 3 Cl px
118 -1.075843 5 Cl px 119 1.007862 5 Cl py
37 0.993565 2 C s 44 -0.988326 2 C pz
Vector 51 Occ=0.000000D+00 E= 3.794444D-01
MO Center= 5.4D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.879057 2 C s 76 -5.069096 3 Cl s
14 -3.508377 1 C s 43 2.335443 2 C py
92 1.327687 4 H s 74 1.269503 3 Cl py
15 0.912572 1 C px 93 0.894875 4 H s
123 -0.858827 5 Cl py 44 -0.807328 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.865587D-01
MO Center= -1.7D-02, 2.0D-01, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.813113 3 Cl pz 79 -0.645573 3 Cl pz
73 0.389002 3 Cl px 132 -0.386225 5 Cl d 0
72 -0.317243 3 Cl pz 77 -0.312776 3 Cl px
120 -0.311709 5 Cl pz 133 -0.312162 5 Cl d 1
87 -0.294919 3 Cl d 0 88 -0.289734 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.906435D-01
MO Center= -2.2D-01, 2.8D-01, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.039717 1 C s 41 -8.820352 2 C s
76 4.174602 3 Cl s 121 -4.009768 5 Cl s
16 2.419500 1 C py 43 -2.380837 2 C py
37 1.636120 2 C s 119 1.299596 5 Cl py
11 -1.272693 1 C px 78 -1.119475 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.033544D-01
MO Center= -3.7D-01, 3.9D-01, 8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.017046 3 Cl pz 79 -0.951084 3 Cl pz
44 0.792948 2 C pz 17 -0.763854 1 C pz
124 0.513804 5 Cl pz 73 0.507949 3 Cl px
77 -0.476792 3 Cl px 42 0.438830 2 C px
131 -0.407218 5 Cl d -1 72 -0.404985 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.107441D-01
MO Center= -5.2D-01, 3.7D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.769748 3 Cl s 10 3.668561 1 C s
37 -2.695517 2 C s 42 -2.338165 2 C px
14 -2.313045 1 C s 41 2.116128 2 C s
15 -2.059611 1 C px 119 2.040056 5 Cl py
121 -1.667346 5 Cl s 92 -1.620420 4 H s
Vector 56 Occ=0.000000D+00 E= 4.211060D-01
MO Center= -4.0D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.481229 5 Cl pz 124 -1.000060 5 Cl pz
75 0.944252 3 Cl pz 118 0.686691 5 Cl px
117 -0.676558 5 Cl pz 73 0.511892 3 Cl px
72 -0.477718 3 Cl pz 122 -0.470921 5 Cl px
79 -0.454537 3 Cl pz 119 0.393386 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.214539D-01
MO Center= -4.3D-01, -1.2D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.545778 2 C s 14 1.506055 1 C s
118 -1.214196 5 Cl px 73 1.143024 3 Cl px
92 -0.969828 4 H s 11 -0.891610 1 C px
76 -0.775236 3 Cl s 15 0.636363 1 C px
10 -0.621321 1 C s 120 0.611997 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.588123D-01
MO Center= 8.0D-02, -2.1D-01, 1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.406480 2 C s 76 -6.062208 3 Cl s
16 -3.766867 1 C py 14 -3.207094 1 C s
43 2.913309 2 C py 37 2.563223 2 C s
93 -2.218785 4 H s 74 1.868299 3 Cl py
121 1.756036 5 Cl s 17 1.589559 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.665995D-01
MO Center= -1.1D-01, 1.3D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.245556 5 Cl pz 75 -1.074736 3 Cl pz
124 -0.817652 5 Cl pz 79 0.620590 3 Cl pz
118 0.622469 5 Cl px 117 -0.574080 5 Cl pz
73 -0.536278 3 Cl px 72 0.481364 3 Cl pz
122 -0.406012 5 Cl px 119 0.333312 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.924621D-01
MO Center= -1.2D-01, 2.2D-01, -2.8D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.831043 1 C s 41 -7.947291 2 C s
76 -7.603336 3 Cl s 42 6.053914 2 C px
16 -4.475837 1 C py 15 4.208051 1 C px
121 4.144628 5 Cl s 44 -3.960069 2 C pz
43 3.467160 2 C py 93 -2.164899 4 H s
Vector 61 Occ=0.000000D+00 E= 4.997417D-01
MO Center= -3.5D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.149989 1 C pz 17 -0.966222 1 C pz
124 0.633831 5 Cl pz 11 0.591782 1 C px
9 -0.578924 1 C pz 15 -0.546979 1 C px
120 -0.509959 5 Cl pz 75 -0.472890 3 Cl pz
79 0.391651 3 Cl pz 40 0.373969 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.123227D-01
MO Center= -6.9D-01, -1.1D+00, 6.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.857018 1 C py 121 -8.881275 5 Cl s
14 -7.907177 1 C s 76 6.449250 3 Cl s
43 -5.675638 2 C py 92 5.575736 4 H s
42 -4.136791 2 C px 93 3.889000 4 H s
44 3.595398 2 C pz 41 3.295112 2 C s
Vector 63 Occ=0.000000D+00 E= 5.634479D-01
MO Center= 3.6D-01, -7.4D-01, 1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.677836 3 Cl s 14 -7.236579 1 C s
10 -6.043487 1 C s 38 -5.595573 2 C px
37 5.156415 2 C s 11 -5.128679 1 C px
42 -4.512753 2 C px 43 -3.320298 2 C py
44 3.143388 2 C pz 121 -3.013281 5 Cl s
Vector 64 Occ=0.000000D+00 E= 5.842302D-01
MO Center= 3.1D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.878038 2 C pz 44 -1.631020 2 C pz
17 1.147632 1 C pz 42 -1.023229 2 C px
79 1.016466 3 Cl pz 38 0.907162 2 C px
13 -0.869497 1 C pz 75 -0.849976 3 Cl pz
16 0.712336 1 C py 41 -0.713536 2 C s
Vector 65 Occ=0.000000D+00 E= 5.849206D-01
MO Center= 4.8D-01, -1.0D+00, 2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.072312 2 C s 14 -9.306927 1 C s
76 -8.160784 3 Cl s 121 8.181530 5 Cl s
16 -5.417192 1 C py 43 3.284044 2 C py
12 -3.067463 1 C py 39 2.438552 2 C py
92 -2.438019 4 H s 17 1.887736 1 C pz
Vector 66 Occ=0.000000D+00 E= 5.984436D-01
MO Center= -5.5D-01, -1.1D+00, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.925663 2 C s 14 4.568559 1 C s
10 4.503091 1 C s 42 2.709626 2 C px
76 -2.593796 3 Cl s 92 -2.443146 4 H s
93 2.049055 4 H s 44 -1.816929 2 C pz
43 1.709051 2 C py 37 1.699539 2 C s
Vector 67 Occ=0.000000D+00 E= 6.493810D-01
MO Center= -1.0D-01, -5.1D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.521658 2 C s 14 -2.449232 1 C s
76 -2.132677 3 Cl s 121 1.438924 5 Cl s
40 -1.326781 2 C pz 10 1.319148 1 C s
16 -1.280840 1 C py 11 1.193085 1 C px
43 1.055324 2 C py 13 1.031038 1 C pz
Vector 68 Occ=0.000000D+00 E= 6.501343D-01
MO Center= 4.9D-02, -3.7D-01, 8.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.041672 2 C s 14 -4.130354 1 C s
76 -3.785217 3 Cl s 121 2.467263 5 Cl s
10 2.352271 1 C s 38 2.112358 2 C px
16 -1.719695 1 C py 43 1.463761 2 C py
37 -1.186904 2 C s 17 1.077384 1 C pz
Vector 69 Occ=0.000000D+00 E= 6.976932D-01
MO Center= -8.9D-01, -2.7D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.627422 5 Cl s 16 -5.335840 1 C py
76 -4.813004 3 Cl s 15 4.035214 1 C px
43 3.557433 2 C py 10 2.974446 1 C s
42 2.468772 2 C px 41 -2.326573 2 C s
44 -2.193659 2 C pz 92 -1.927498 4 H s
Vector 70 Occ=0.000000D+00 E= 7.359760D-01
MO Center= 1.7D-01, -5.6D-01, 6.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.974636 2 C s 14 -10.208711 1 C s
76 -9.173712 3 Cl s 121 3.241718 5 Cl s
43 3.204649 2 C py 12 -2.494230 1 C py
10 1.999501 1 C s 91 -1.984279 4 H s
77 1.509898 3 Cl px 16 -1.263691 1 C py
Vector 71 Occ=0.000000D+00 E= 7.590477D-01
MO Center= 2.0D-01, -4.8D-01, 2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.988293 1 C s 41 -13.871590 2 C s
37 8.697192 2 C s 10 -8.632545 1 C s
42 6.584881 2 C px 76 -5.669591 3 Cl s
15 4.821529 1 C px 38 -4.516208 2 C px
44 -3.947722 2 C pz 11 -3.629389 1 C px
Vector 72 Occ=0.000000D+00 E= 7.972881D-01
MO Center= 5.9D-02, -7.1D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.366824 2 C s 14 -19.328528 1 C s
10 8.470308 1 C s 15 -6.593860 1 C px
37 -6.302357 2 C s 42 -5.887632 2 C px
121 -3.741378 5 Cl s 44 3.305618 2 C pz
17 2.919204 1 C pz 38 2.821421 2 C px
Vector 73 Occ=0.000000D+00 E= 8.348785D-01
MO Center= -1.4D-01, -6.5D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.431074 1 C s 41 -18.029388 2 C s
37 9.854260 2 C s 10 -7.329431 1 C s
42 4.553967 2 C px 15 4.119107 1 C px
11 -3.595775 1 C px 121 -3.111744 5 Cl s
17 -2.813817 1 C pz 16 2.716670 1 C py
Vector 74 Occ=0.000000D+00 E= 8.521686D-01
MO Center= 1.5D-01, -8.1D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.201147 2 C pz 75 -0.757166 3 Cl pz
13 -0.743917 1 C pz 14 0.677752 1 C s
41 -0.638989 2 C s 99 0.617220 4 H pz
44 -0.569651 2 C pz 11 -0.540056 1 C px
38 0.487788 2 C px 51 0.437654 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.876254D-01
MO Center= -5.8D-01, -8.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.301517 1 C pz 99 -0.765161 4 H pz
40 -0.664656 2 C pz 11 0.647955 1 C px
120 -0.615486 5 Cl pz 131 0.423987 5 Cl d -1
53 -0.413453 2 C d 1 17 -0.407380 1 C pz
97 -0.383425 4 H px 12 0.344714 1 C py
Vector 76 Occ=0.000000D+00 E= 9.886520D-01
MO Center= -6.1D-01, -6.0D-01, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.847980 5 Cl s 76 -3.105908 3 Cl s
37 -2.830487 2 C s 11 2.360392 1 C px
14 -2.092430 1 C s 10 1.911367 1 C s
16 -1.904003 1 C py 60 1.446068 3 Cl s
12 -1.333900 1 C py 42 1.325694 2 C px
Vector 77 Occ=0.000000D+00 E= 1.082725D+00
MO Center= 1.1D+00, -2.8D-02, -5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.631623 3 Cl s 14 -5.068931 1 C s
60 -5.067947 3 Cl s 37 3.463511 2 C s
42 -3.030641 2 C px 43 -2.831929 2 C py
59 2.572912 3 Cl s 16 2.331780 1 C py
44 2.269360 2 C pz 78 -1.834085 3 Cl py
Vector 78 Occ=0.000000D+00 E= 1.136193D+00
MO Center= -3.6D-01, -9.4D-01, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.269977 1 C d 0 99 -0.992916 4 H pz
24 -0.875812 1 C d -1 40 0.873321 2 C pz
13 -0.775126 1 C pz 23 -0.708710 1 C d -2
38 0.659251 2 C px 53 0.633652 2 C d 1
51 0.613618 2 C d -1 26 0.593476 1 C d 1
Vector 79 Occ=0.000000D+00 E= 1.140024D+00
MO Center= -1.1D+00, -1.9D-01, 6.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.832166 2 C s 11 -5.532725 1 C px
105 -4.960074 5 Cl s 41 -4.817609 2 C s
121 4.242780 5 Cl s 10 -4.119751 1 C s
15 2.784193 1 C px 38 -2.406746 2 C px
12 2.156158 1 C py 104 2.151744 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.207560D+00
MO Center= 3.6D-01, -8.2D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.278066 1 C s 14 -9.315315 1 C s
37 -7.048981 2 C s 41 6.731051 2 C s
38 6.176148 2 C px 11 4.358716 1 C px
60 -4.042442 3 Cl s 40 -3.366687 2 C pz
42 -2.807403 2 C px 13 -2.425263 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.216217D+00
MO Center= 1.7D-01, -8.0D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.350338 2 C d 0 40 0.931909 2 C pz
53 0.886862 2 C d 1 26 0.869693 1 C d 1
10 -0.786861 1 C s 13 -0.784753 1 C pz
11 -0.756144 1 C px 24 0.739368 1 C d -1
25 0.712064 1 C d 0 50 -0.707001 2 C d -2
Vector 82 Occ=0.000000D+00 E= 1.254264D+00
MO Center= -3.5D-01, -8.1D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.814597 2 C s 14 8.426270 1 C s
10 -7.607091 1 C s 41 -6.785953 2 C s
92 -3.181653 4 H s 12 -3.058964 1 C py
105 2.823041 5 Cl s 60 -2.801060 3 Cl s
39 2.391766 2 C py 38 -2.338908 2 C px
Vector 83 Occ=0.000000D+00 E= 1.327244D+00
MO Center= -4.6D-01, -7.4D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.744454 1 C s 105 -2.389817 5 Cl s
16 -2.265754 1 C py 37 2.011544 2 C s
121 1.930895 5 Cl s 33 -1.780715 2 C s
10 1.651861 1 C s 41 -1.603398 2 C s
92 -1.602705 4 H s 42 1.579688 2 C px
Vector 84 Occ=0.000000D+00 E= 1.431610D+00
MO Center= -7.3D-01, -1.3D+00, 7.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.345823 1 C s 14 -5.257202 1 C s
91 -5.114881 4 H s 37 -3.553680 2 C s
41 3.537512 2 C s 92 -3.341593 4 H s
121 3.285530 5 Cl s 98 -2.535866 4 H py
16 -2.341314 1 C py 12 -1.865346 1 C py
Vector 85 Occ=0.000000D+00 E= 1.449919D+00
MO Center= 8.2D-02, -9.5D-01, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.132714 2 C s 37 -5.663778 2 C s
10 5.376303 1 C s 14 -4.608473 1 C s
38 2.841600 2 C px 11 2.531400 1 C px
6 1.716393 1 C s 76 -1.685649 3 Cl s
40 -1.576307 2 C pz 54 -1.501438 2 C d 2
Vector 86 Occ=0.000000D+00 E= 1.695868D+00
MO Center= 2.8D-01, -9.0D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.472076 1 C s 41 -9.983273 2 C s
37 9.495486 2 C s 10 -5.147974 1 C s
42 3.485916 2 C px 60 -3.365669 3 Cl s
23 3.235511 1 C d -2 15 2.835752 1 C px
50 2.802289 2 C d -2 44 -2.054778 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.143635D+00
MO Center= 4.2D-01, 3.0D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.478859 3 Cl pz 69 1.359153 3 Cl pz
117 -1.065550 5 Cl pz 114 1.003293 5 Cl pz
75 0.861261 3 Cl pz 70 -0.741542 3 Cl px
67 0.679652 3 Cl px 120 0.595343 5 Cl pz
63 -0.532737 3 Cl pz 115 -0.533596 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.191585D+00
MO Center= 6.7D-01, 3.4D-01, -4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.031475 2 C s 37 -1.538674 2 C s
14 -1.491509 1 C s 71 -1.374129 3 Cl py
10 1.243250 1 C s 70 1.222461 3 Cl px
67 -1.153689 3 Cl px 68 1.140450 3 Cl py
38 0.871601 2 C px 73 -0.804148 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.202350D+00
MO Center= -4.7D-01, 4.5D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.517061 5 Cl pz 114 -1.370213 5 Cl pz
72 -1.130565 3 Cl pz 69 0.993682 3 Cl pz
120 -0.922786 5 Cl pz 115 0.751509 5 Cl px
75 0.689342 3 Cl pz 112 -0.678978 5 Cl px
70 -0.558349 3 Cl px 108 0.533027 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.223646D+00
MO Center= -9.3D-02, 3.6D-01, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.763084 1 C s 41 -1.554707 2 C s
76 -1.469248 3 Cl s 91 -1.257548 4 H s
15 1.200992 1 C px 42 1.140093 2 C px
115 -1.002451 5 Cl px 37 0.976460 2 C s
116 -0.907560 5 Cl py 121 0.880953 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.243383D+00
MO Center= 1.2D+00, 2.2D-01, -6.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.684792 3 Cl d -1 83 0.538823 3 Cl d 1
84 -0.472322 3 Cl d 2 86 -0.457291 3 Cl d -1
88 -0.355521 3 Cl d 1 89 0.312822 3 Cl d 2
127 -0.256244 5 Cl d 0 82 0.223851 3 Cl d 0
117 -0.180114 5 Cl pz 80 0.168501 3 Cl d -2
Vector 92 Occ=0.000000D+00 E= 2.254144D+00
MO Center= 1.9D-01, 3.1D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.874739 5 Cl py 113 -0.787960 5 Cl py
14 -0.727778 1 C s 42 -0.694737 2 C px
76 0.673437 3 Cl s 119 -0.521562 5 Cl py
41 0.505562 2 C s 70 0.502693 3 Cl px
82 0.492982 3 Cl d 0 91 0.448907 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276514D+00
MO Center= -1.2D+00, 4.1D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.754766 5 Cl d 0 132 -0.501154 5 Cl d 0
125 -0.406700 5 Cl d -2 128 0.391538 5 Cl d 1
126 -0.366158 5 Cl d -1 130 0.270847 5 Cl d -2
133 -0.258299 5 Cl d 1 44 -0.246695 2 C pz
72 0.246764 3 Cl pz 131 0.246140 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.302821D+00
MO Center= -6.8D-01, 3.1D-01, 2.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.844293 2 C s 14 6.341237 1 C s
15 1.487047 1 C px 42 1.369186 2 C px
37 1.080124 2 C s 71 1.001944 3 Cl py
17 -0.986481 1 C pz 16 0.892729 1 C py
116 -0.822011 5 Cl py 10 -0.804283 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313731D+00
MO Center= -2.6D-01, 4.2D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.988613 2 C s 121 -1.921828 5 Cl s
16 1.395363 1 C py 115 1.170198 5 Cl px
71 -0.998855 3 Cl py 112 -0.979916 5 Cl px
76 -0.871189 3 Cl s 37 -0.816843 2 C s
68 0.696820 3 Cl py 118 -0.696240 5 Cl px
Vector 96 Occ=0.000000D+00 E= 2.369574D+00
MO Center= 3.8D-01, 2.9D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.623699 3 Cl d 0 87 -0.551920 3 Cl d 0
126 -0.462698 5 Cl d -1 81 -0.396501 3 Cl d -1
131 0.372758 5 Cl d -1 80 -0.367826 3 Cl d -2
86 0.351554 3 Cl d -1 128 -0.338523 5 Cl d 1
85 0.325585 3 Cl d -2 129 0.307609 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417486D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647189 5 Cl d -1 131 -0.587438 5 Cl d -1
82 0.469480 3 Cl d 0 87 -0.467221 3 Cl d 0
128 0.407720 5 Cl d 1 129 -0.387202 5 Cl d 2
133 -0.374283 5 Cl d 1 134 0.353537 5 Cl d 2
13 -0.325733 1 C pz 40 0.309012 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.427299D+00
MO Center= 4.7D-01, 2.3D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.793186 2 C s 14 -4.618927 1 C s
76 -3.797387 3 Cl s 121 3.343631 5 Cl s
37 -2.954664 2 C s 16 -2.127021 1 C py
10 1.940110 1 C s 43 1.814537 2 C py
71 -1.122840 3 Cl py 60 1.063817 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.430161D+00
MO Center= 2.5D-01, 2.5D-01, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.451513 3 Cl s 121 -3.073774 5 Cl s
16 2.553900 1 C py 43 -2.364343 2 C py
10 -2.003856 1 C s 42 -1.921916 2 C px
37 1.719646 2 C s 44 1.590489 2 C pz
14 -1.431934 1 C s 15 -1.246139 1 C px
Vector 100 Occ=0.000000D+00 E= 2.455901D+00
MO Center= -5.7D-01, 1.9D-01, 2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.987512 1 C s 37 -3.663386 2 C s
11 1.935379 1 C px 14 -1.861488 1 C s
38 1.820371 2 C px 91 -1.566251 4 H s
13 -0.936678 1 C pz 40 -0.830488 2 C pz
16 0.793964 1 C py 93 0.777634 4 H s
Vector 101 Occ=0.000000D+00 E= 2.556376D+00
MO Center= -4.1D-01, -3.3D-01, 3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.973396 1 C s 41 -3.708353 2 C s
91 2.129336 4 H s 12 1.879247 1 C py
60 -1.537122 3 Cl s 105 -1.417508 5 Cl s
37 1.305797 2 C s 71 0.895689 3 Cl py
121 -0.859701 5 Cl s 38 0.814552 2 C px
Vector 102 Occ=0.000000D+00 E= 2.595658D+00
MO Center= 5.6D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.962128 1 C pz 36 0.954772 2 C pz
32 -0.796745 2 C pz 5 -0.784064 1 C pz
7 0.477486 1 C px 34 0.473772 2 C px
40 -0.470639 2 C pz 3 -0.395493 1 C px
30 -0.396215 2 C px 72 -0.349165 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.727899D+00
MO Center= -6.2D-01, -1.0D+00, 5.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.157364 1 C s 41 -9.392915 2 C s
10 -6.493176 1 C s 91 4.162699 4 H s
42 2.081967 2 C px 37 1.821198 2 C s
15 1.561967 1 C px 105 1.473587 5 Cl s
98 1.327063 4 H py 38 -1.227326 2 C px
Vector 104 Occ=0.000000D+00 E= 2.744627D+00
MO Center= 3.8D-01, -1.3D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.440844 2 C s 60 -4.035464 3 Cl s
14 4.005070 1 C s 10 -3.879633 1 C s
41 -3.245129 2 C s 105 2.672700 5 Cl s
39 2.198083 2 C py 71 1.879150 3 Cl py
12 -1.864420 1 C py 116 -1.671054 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.766472D+00
MO Center= -5.8D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.180004 1 C pz 36 -1.177922 2 C pz
5 -0.807454 1 C pz 32 0.802476 2 C pz
7 0.591645 1 C px 34 -0.589617 2 C px
17 0.501637 1 C pz 44 -0.492217 2 C pz
40 0.487882 2 C pz 13 -0.463237 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950011D+00
MO Center= -2.4D-02, -9.1D-01, 2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.120676 2 C s 41 -4.063131 2 C s
14 3.096786 1 C s 10 -2.589560 1 C s
91 -1.717715 4 H s 12 -1.356907 1 C py
11 -1.273361 1 C px 15 1.257759 1 C px
35 1.115305 2 C py 38 -1.065687 2 C px
Vector 107 Occ=0.000000D+00 E= 2.995921D+00
MO Center= 1.3D-01, -8.5D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.340483 2 C s 14 -4.254832 1 C s
37 -3.116333 2 C s 10 2.678762 1 C s
15 -1.682038 1 C px 42 -1.340109 2 C px
11 1.231358 1 C px 35 -1.137563 2 C py
60 0.979354 3 Cl s 26 0.863223 1 C d 1
Vector 108 Occ=0.000000D+00 E= 3.000673D+00
MO Center= 3.1D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.564048 1 C d 0 48 -0.448630 2 C d 1
47 -0.441195 2 C d 0 21 0.435538 1 C d 1
52 0.405666 2 C d 0 49 0.354315 2 C d 2
25 -0.336562 1 C d 0 53 0.323387 2 C d 1
40 -0.312553 2 C pz 26 -0.256091 1 C d 1
Vector 109 Occ=0.000000D+00 E= 3.122154D+00
MO Center= -1.2D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.665174 1 C d -1 46 0.515974 2 C d -1
24 -0.412477 1 C d -1 47 -0.370775 2 C d 0
45 0.321724 2 C d -2 22 -0.301549 1 C d 2
18 0.277431 1 C d -2 21 0.270514 1 C d 1
13 -0.266865 1 C pz 96 -0.234400 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.136415D+00
MO Center= -2.0D-01, -8.4D-01, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.035111 2 C s 14 5.578628 1 C s
37 4.898922 2 C s 10 -3.655610 1 C s
91 1.758297 4 H s 60 -1.509815 3 Cl s
42 1.284555 2 C px 8 1.223503 1 C py
11 -1.208410 1 C px 15 1.157242 1 C px
Vector 111 Occ=0.000000D+00 E= 3.219508D+00
MO Center= -5.3D-01, -9.0D-01, 5.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.244715 5 Cl s 8 -1.590475 1 C py
37 -1.485295 2 C s 11 1.402143 1 C px
116 -1.372994 5 Cl py 115 1.118581 5 Cl px
23 1.033330 1 C d -2 7 1.018312 1 C px
41 0.997133 2 C s 4 0.908536 1 C py
Vector 112 Occ=0.000000D+00 E= 3.288400D+00
MO Center= 2.5D-01, -8.4D-01, 9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.848108 1 C s 14 -2.991720 1 C s
91 -2.374520 4 H s 60 -2.068664 3 Cl s
41 1.993124 2 C s 34 1.392697 2 C px
71 1.004116 3 Cl py 8 -0.946774 1 C py
70 0.944012 3 Cl px 98 -0.931687 4 H py
Vector 113 Occ=0.000000D+00 E= 3.310992D+00
MO Center= 8.8D-02, -8.7D-01, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.199692 1 C s 14 -3.200793 1 C s
37 -3.011545 2 C s 41 1.905391 2 C s
105 -1.073357 5 Cl s 34 1.013510 2 C px
92 0.996903 4 H s 11 0.957133 1 C px
16 0.892337 1 C py 42 -0.820202 2 C px
Vector 114 Occ=0.000000D+00 E= 3.332645D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.711985 2 C d -1 24 0.577433 1 C d -1
51 -0.577696 2 C d -1 19 -0.532765 1 C d -1
45 0.358721 2 C d -2 52 0.359485 2 C d 0
50 -0.347545 2 C d -2 40 -0.306545 2 C pz
9 -0.290170 1 C pz 18 -0.288141 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.393721D+00
MO Center= -2.6D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.872334 2 C s 10 -5.302037 1 C s
14 5.003051 1 C s 41 -4.554261 2 C s
38 -2.537890 2 C px 11 -1.985679 1 C px
42 1.510430 2 C px 7 -1.496920 1 C px
13 1.188958 1 C pz 40 1.177418 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.554147D+00
MO Center= 4.5D-02, -9.1D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.668912 1 C pz 40 -0.672121 2 C pz
52 -0.633309 2 C d 0 47 0.611854 2 C d 0
48 0.506629 2 C d 1 53 -0.506685 2 C d 1
25 -0.498397 1 C d 0 20 0.493930 1 C d 0
21 0.484497 1 C d 1 26 -0.479073 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.562787D+00
MO Center= -1.2D-01, -8.5D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.922174 2 C s 14 -4.298468 1 C s
38 2.697493 2 C px 60 -2.518395 3 Cl s
11 2.482807 1 C px 37 -2.422205 2 C s
10 2.296648 1 C s 91 2.107634 4 H s
7 1.948593 1 C px 27 1.757455 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.734766D+00
MO Center= -9.6D-03, -9.4D-01, 2.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.303866 2 C s 14 -2.567824 1 C s
23 -1.946188 1 C d -2 121 1.853308 5 Cl s
76 -1.567716 3 Cl s 50 -1.455569 2 C d -2
16 -1.262230 1 C py 12 -1.221248 1 C py
39 1.157701 2 C py 37 -1.126606 2 C s
Vector 119 Occ=0.000000D+00 E= 3.844079D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.019276 4 H pz 99 -0.852484 4 H pz
94 0.511203 4 H px 97 -0.427953 4 H px
13 0.354081 1 C pz 19 0.319886 1 C d -1
20 -0.303683 1 C d 0 24 -0.303311 1 C d -1
25 0.292515 1 C d 0 95 0.274249 4 H py
Vector 120 Occ=0.000000D+00 E= 3.952593D+00
MO Center= -8.8D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.184328 1 C s 37 -2.716028 2 C s
11 2.526155 1 C px 38 1.858741 2 C px
121 1.200648 5 Cl s 40 -1.059554 2 C pz
94 1.051285 4 H px 97 -1.053724 4 H px
13 -1.027607 1 C pz 12 -0.892040 1 C py
Vector 121 Occ=0.000000D+00 E= 4.354066D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.723289 1 C s 37 -1.370451 2 C s
7 -1.335604 1 C px 91 -1.306577 4 H s
34 -1.262551 2 C px 76 -1.105732 3 Cl s
60 1.075693 3 Cl s 121 1.045793 5 Cl s
92 -0.916216 4 H s 105 -0.914381 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.799712D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.895262 1 C s 41 1.468043 2 C s
92 -1.367174 4 H s 16 -1.268345 1 C py
14 -1.228414 1 C s 7 1.219867 1 C px
34 1.127048 2 C px 60 -1.055955 3 Cl s
121 0.981965 5 Cl s 8 0.967257 1 C py
Vector 123 Occ=0.000000D+00 E= 9.584276D+00
MO Center= 2.6D-01, 3.3D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.529984 1 C s 58 2.454464 3 Cl s
57 -2.051769 3 Cl s 103 2.050927 5 Cl s
76 -1.982978 3 Cl s 102 -1.718585 5 Cl s
59 -1.599129 3 Cl s 60 1.404947 3 Cl s
104 -1.336760 5 Cl s 121 -1.261730 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.686195D+00
MO Center= -3.0D-01, 3.7D-01, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.477492 3 Cl s 103 2.475942 5 Cl s
58 -2.085456 3 Cl s 121 -2.081250 5 Cl s
102 -2.057756 5 Cl s 57 1.728194 3 Cl s
104 -1.639412 5 Cl s 14 -1.518053 1 C s
59 1.381481 3 Cl s 42 -1.359539 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316797D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.669804 2 C s 28 -1.546647 2 C s
14 1.450092 1 C s 2 1.406623 1 C s
1 -1.303009 1 C s 41 -1.205917 2 C s
42 0.563181 2 C px 91 0.528244 4 H s
33 -0.525226 2 C s 37 0.454206 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376070D+01
MO Center= -8.0D-02, -8.9D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718848 1 C s 1 -1.556075 1 C s
29 -1.447771 2 C s 28 1.310918 2 C s
6 -0.668889 1 C s 33 0.544009 2 C s
10 -0.472376 1 C s 14 -0.473340 1 C s
34 -0.429481 2 C px 7 -0.379360 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558185D+01
MO Center= -1.2D-02, 3.6D-01, -9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.121688 3 Cl pz 63 2.101129 3 Cl pz
111 2.110863 5 Cl pz 108 2.089672 5 Cl pz
69 -1.492422 3 Cl pz 114 -1.480227 5 Cl pz
64 1.060072 3 Cl px 109 1.055755 5 Cl px
61 1.049802 3 Cl px 106 1.045159 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569214D+01
MO Center= 7.3D-01, 2.9D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.177722 3 Cl py 62 2.159034 3 Cl py
64 -1.979958 3 Cl px 61 -1.962624 3 Cl px
68 -1.549146 3 Cl py 67 1.401245 3 Cl px
109 1.206784 5 Cl px 106 1.195740 5 Cl px
110 1.061561 5 Cl py 107 1.051978 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569657D+01
MO Center= -1.9D-02, 3.6D-01, -8.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.161682 5 Cl pz 66 2.137059 3 Cl pz
108 -2.142288 5 Cl pz 63 2.118626 3 Cl pz
114 1.529738 5 Cl pz 69 -1.516975 3 Cl pz
109 -1.006796 5 Cl px 106 -0.997772 5 Cl px
64 0.969537 3 Cl px 61 0.961185 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584872D+01
MO Center= -7.7D-01, 4.2D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.581768 1 C s 41 -2.356128 2 C s
109 -1.891545 5 Cl px 106 -1.877261 5 Cl px
110 -1.785556 5 Cl py 107 -1.772233 5 Cl py
111 1.426353 5 Cl pz 108 1.415625 5 Cl pz
65 1.354837 3 Cl py 112 1.354632 5 Cl px
Vector 131 Occ=0.000000D+00 E= 2.664998D+01
MO Center= -3.5D-01, 3.6D-01, 7.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.123542 5 Cl py 110 2.123161 5 Cl py
106 -1.717253 5 Cl px 109 -1.717206 5 Cl px
113 -1.628313 5 Cl py 62 1.402545 3 Cl py
65 1.401331 3 Cl py 61 1.363828 3 Cl px
64 1.363050 3 Cl px 112 1.313500 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.719361D+01
MO Center= 3.2D-01, 3.0D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.952409 2 C s 14 -2.625768 1 C s
37 -2.542511 2 C s 10 1.973252 1 C s
60 1.961215 3 Cl s 61 -1.771516 3 Cl px
64 -1.761601 3 Cl px 62 -1.721680 3 Cl py
65 -1.711907 3 Cl py 107 1.716873 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148812D+02
MO Center= 2.6D-01, 3.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.468375 3 Cl s 101 1.235387 5 Cl s
55 -1.180139 3 Cl s 57 -1.116196 3 Cl s
100 -0.993046 5 Cl s 102 -0.937920 5 Cl s
58 0.765084 3 Cl s 103 0.641312 5 Cl s
14 0.557715 1 C s 76 -0.447678 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149922D+02
MO Center= -2.9D-01, 3.8D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.469017 5 Cl s 56 -1.236472 3 Cl s
100 -1.180276 5 Cl s 102 -1.119552 5 Cl s
55 0.993277 3 Cl s 57 0.943529 3 Cl s
103 0.771618 5 Cl s 58 -0.652025 3 Cl s
76 0.574672 3 Cl s 121 -0.485166 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.994 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.986 0.978 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 0.999 0.997 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.991 0.997 0.981 0.996 0.996 0.879 0.878 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.996 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.990 0.994 0.986 0.996 0.993 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.981 0.818 0.818 0.993 0.951 0.973 0.970 0.985 0.986
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.996 0.992 0.995 0.998 0.997 0.997 0.998 0.999 0.998 0.995
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.999 0.996 0.994 0.942 0.939 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.970 0.971 1.000 1.000 0.989 0.990 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 110 109
overlap 0.998 0.998 0.910 0.912 0.998 0.968 0.972 0.991 0.984 0.984
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.981 0.868 0.859 0.988 0.991 0.998 0.995 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
center of mass
--------------
x = -0.03346066 y = 0.02909673 z = 0.00838170
moments of inertia (a.u.)
------------------
278.896941420322 52.873946741263 322.379976384817
52.873946741263 836.378513067909 4.790656010344
322.379976384817 4.790656010344 790.897291047884
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.160248 0.580096 2.042656 -2.462504
1 0 1 0 -0.209157 1.140869 -0.380022 -0.970004
1 0 0 1 -0.022274 -0.580800 -0.907785 1.466311
2 2 0 0 -27.095990 -181.123999 -175.883888 329.911897
2 1 1 0 1.292789 13.359864 10.502941 -22.570016
2 1 0 1 -0.916058 79.620017 78.109007 -158.645081
2 0 2 0 -25.913506 -47.748120 -41.903584 63.738197
2 0 1 1 -1.274476 2.222954 2.279131 -5.776561
2 0 0 2 -27.441302 -54.802965 -53.372962 80.734625
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.076268 -1.709957 0.996110 -0.004843 0.001918 0.002014
2 C 1.145802 -1.670086 -0.130354 0.002875 0.000551 -0.001809
3 Cl 2.996866 0.400051 -1.602606 -0.000095 -0.000599 0.000314
4 H -1.822576 -3.433297 1.834163 0.000970 -0.001095 -0.000134
5 Cl -3.059050 0.937805 1.275406 0.001092 -0.000775 -0.000385
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.21 |
----------------------------------------
| WALL | 0.01 | 4.22 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -996.68630139 -7.0D-04 0.00316 0.00117 0.02455 0.04631 158.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.31850 0.00316
2 Stretch 1 4 1.08826 0.00051
3 Stretch 1 5 1.75668 -0.00130
4 Stretch 2 3 1.66329 -0.00060
5 Bend 1 2 3 138.37555 0.00053
6 Bend 2 1 4 121.41890 -0.00071
7 Bend 2 1 5 123.91397 -0.00008
8 Bend 4 1 5 114.66709 0.00079
9 Torsion 3 2 1 4 -179.67196 0.00005
10 Torsion 3 2 1 5 0.40847 0.00006
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=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 159.1
Time prior to 1st pass: 159.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863209390 -1.17D+03 1.75D-04 2.85D-05 161.6
1.79D-04 2.63D-05
d= 0,ls=0.0,diis 2 -996.6863367628 -1.58D-05 4.04D-05 2.59D-06 164.1
3.65D-05 2.24D-06
d= 0,ls=0.0,diis 3 -996.6863353060 1.46D-06 1.81D-05 5.39D-06 166.6
1.64D-05 4.95D-06
d= 0,ls=0.0,diis 4 -996.6863376513 -2.35D-06 9.94D-06 6.92D-07 169.0
9.80D-06 5.96D-07
d= 0,ls=0.0,diis 5 -996.6863379978 -3.46D-07 2.19D-06 2.63D-08 171.6
2.07D-06 2.77D-08
Total DFT energy = -996.686337997791
One electron energy = -1711.549455170735
Coulomb energy = 611.675445469465
Exchange-Corr. energy = -67.126038633901
Nuclear repulsion energy = 170.313710337380
Numeric. integr. density = 46.999998108827
Total iterative time = 12.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007470D+02
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007084D+02
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.975681D+00
MO Center= 6.1D-01, -8.8D-01, -6.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562929 2 C s 29 0.462412 2 C s
14 -0.037051 1 C s 41 0.030976 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958704D+00
MO Center= -5.7D-01, -9.1D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563239 1 C s 2 0.462088 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238841D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609821 3 Cl s 57 0.496362 3 Cl s
56 -0.326385 3 Cl s 55 -0.121767 3 Cl s
59 0.063202 3 Cl s 76 0.052048 3 Cl s
14 -0.041716 1 C s 60 -0.029933 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200686D+00
MO Center= -1.6D+00, 4.9D-01, 6.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609973 5 Cl s 102 0.496289 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063071 5 Cl s 121 0.040182 5 Cl s
105 -0.029992 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065560D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.898421 3 Cl py 61 0.634124 3 Cl px
63 -0.554759 3 Cl pz 65 0.242380 3 Cl py
64 0.171082 3 Cl px 66 -0.149668 3 Cl pz
68 0.039891 3 Cl py 67 0.028129 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055579D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.913201 3 Cl px 62 -0.791824 3 Cl py
64 0.246296 3 Cl px 63 -0.238471 3 Cl pz
65 -0.213556 3 Cl py 66 -0.064318 3 Cl pz
67 0.040240 3 Cl px 68 -0.034906 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053901D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.073824 3 Cl pz 61 0.530613 3 Cl px
62 0.288550 3 Cl py 66 0.289603 3 Cl pz
64 0.143103 3 Cl px 65 0.077820 3 Cl py
69 0.047249 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028480D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.958102 5 Cl py 106 -0.763869 5 Cl px
110 0.258486 5 Cl py 109 -0.206084 5 Cl px
108 0.124612 5 Cl pz 113 0.042629 5 Cl py
112 -0.033983 5 Cl px 111 0.033619 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.016174D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071831 5 Cl pz 106 0.535233 5 Cl px
111 0.289068 5 Cl pz 107 0.287324 5 Cl py
109 0.144350 5 Cl px 110 0.077490 5 Cl py
114 0.047204 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015617D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.804714 5 Cl px 107 0.718896 5 Cl py
108 -0.594557 5 Cl pz 109 0.217028 5 Cl px
110 0.193882 5 Cl py 111 -0.160349 5 Cl pz
112 0.035411 5 Cl px 113 0.031647 5 Cl py
114 -0.026167 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.519552D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.492326 3 Cl s 60 0.440973 3 Cl s
58 -0.324394 3 Cl s 14 0.285161 1 C s
33 0.251747 2 C s 76 -0.217384 3 Cl s
57 -0.174795 3 Cl s 6 0.135537 1 C s
104 0.131180 5 Cl s 42 0.127612 2 C px
Vector 14 Occ=1.000000D+00 E=-8.014338D-01
MO Center= -8.9D-01, 6.4D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485762 5 Cl s 105 0.448853 5 Cl s
103 -0.322180 5 Cl s 59 -0.234803 3 Cl s
6 0.225039 1 C s 60 -0.204086 3 Cl s
102 -0.174494 5 Cl s 58 0.152735 3 Cl s
121 -0.150504 5 Cl s 41 0.134463 2 C s
Vector 15 Occ=1.000000D+00 E=-6.832182D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.317780 5 Cl s 105 -0.312754 5 Cl s
6 0.300510 1 C s 33 0.300094 2 C s
59 -0.220245 3 Cl s 60 -0.216059 3 Cl s
103 0.205898 5 Cl s 10 0.169754 1 C s
37 0.170182 2 C s 58 0.140729 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.256218D-01
MO Center= 2.8D-01, -4.1D-01, -3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.276510 3 Cl s 33 0.266806 2 C s
41 -0.267085 2 C s 14 0.231140 1 C s
37 0.223870 2 C s 59 -0.222769 3 Cl s
6 -0.218693 1 C s 10 -0.182853 1 C s
71 -0.174272 3 Cl py 91 -0.160379 4 H s
Vector 17 Occ=1.000000D+00 E=-4.515055D-01
MO Center= 2.3D-01, -4.5D-01, 7.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.255351 3 Cl py 34 -0.203917 2 C px
7 0.188411 1 C px 62 -0.169459 3 Cl py
60 0.157013 3 Cl s 91 -0.155046 4 H s
116 0.146783 5 Cl py 30 -0.138099 2 C px
3 0.136257 1 C px 68 0.125665 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.342473D-01
MO Center= -8.3D-01, -2.4D-01, 4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.316966 2 C s 14 -0.260578 1 C s
115 0.248531 5 Cl px 116 -0.235356 5 Cl py
8 0.223108 1 C py 105 -0.203909 5 Cl s
37 -0.170130 2 C s 106 -0.161959 5 Cl px
107 0.153638 5 Cl py 104 -0.152039 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.732481D-01
MO Center= 7.4D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.350172 3 Cl pz 63 -0.216082 3 Cl pz
36 0.188158 2 C pz 75 0.176459 3 Cl pz
70 0.173864 3 Cl px 69 0.158857 3 Cl pz
117 0.135386 5 Cl pz 9 0.132263 1 C pz
32 0.116988 2 C pz 40 0.113475 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.516740D-01
MO Center= 1.0D+00, -1.2D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.394674 1 C s 70 0.388457 3 Cl px
41 -0.383506 2 C s 71 -0.268209 3 Cl py
61 -0.242894 3 Cl px 73 0.210596 3 Cl px
67 0.181828 3 Cl px 37 0.177374 2 C s
62 0.163476 3 Cl py 74 -0.153973 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.215323D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378870 5 Cl pz 72 -0.264399 3 Cl pz
108 -0.233896 5 Cl pz 120 0.215767 5 Cl pz
115 0.190020 5 Cl px 114 0.172694 5 Cl pz
63 0.163334 3 Cl pz 75 -0.154194 3 Cl pz
70 -0.130890 3 Cl px 9 0.127836 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.876771D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.479132 2 C s 14 0.453804 1 C s
115 0.351643 5 Cl px 116 0.335698 5 Cl py
117 -0.266933 5 Cl pz 118 0.228112 5 Cl px
106 -0.215764 5 Cl px 119 0.211119 5 Cl py
107 -0.209809 5 Cl py 120 -0.171342 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.382517D-01
MO Center= -1.2D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.285489 5 Cl pz 72 0.239722 3 Cl pz
36 -0.210146 2 C pz 120 0.198266 5 Cl pz
9 -0.187883 1 C pz 40 -0.178605 2 C pz
75 0.174258 3 Cl pz 108 -0.172464 5 Cl pz
13 -0.152839 1 C pz 115 0.144607 5 Cl px
Vector 24 Occ=1.000000D+00 E=-2.286706D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304801 3 Cl py 37 -0.293061 2 C s
35 0.285425 2 C py 39 0.249025 2 C py
74 -0.230664 3 Cl py 31 0.185189 2 C py
62 0.182842 3 Cl py 34 -0.171527 2 C px
33 -0.169785 2 C s 115 -0.163203 5 Cl px
Vector 25 Occ=0.000000D+00 E=-5.644741D-02
MO Center= 4.7D-03, -6.8D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.448590 1 C pz 44 -0.432434 2 C pz
40 -0.400176 2 C pz 13 0.393987 1 C pz
36 -0.271416 2 C pz 9 0.263923 1 C pz
15 0.219157 1 C px 42 -0.210090 2 C px
38 -0.197387 2 C px 11 0.195060 1 C px
Vector 26 Occ=0.000000D+00 E=-3.856519D-02
MO Center= 4.2D-01, 1.8D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.418718 2 C s 76 -1.844415 3 Cl s
121 -1.048398 5 Cl s 37 0.577385 2 C s
78 0.541229 3 Cl py 14 0.515394 1 C s
77 0.467478 3 Cl px 43 0.459782 2 C py
16 0.428476 1 C py 15 -0.425514 1 C px
Vector 27 Occ=0.000000D+00 E=-1.453942D-02
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.437635 4 H s 14 -1.546248 1 C s
10 -0.813759 1 C s 15 0.787668 1 C px
121 0.719206 5 Cl s 76 -0.650163 3 Cl s
16 0.573432 1 C py 92 0.555250 4 H s
17 -0.550114 1 C pz 123 -0.380332 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.416033D-03
MO Center= -7.1D-02, 5.3D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.559232 1 C s 41 -7.597247 2 C s
121 -3.122647 5 Cl s 16 2.385886 1 C py
76 1.803275 3 Cl s 42 1.548023 2 C px
43 -1.363467 2 C py 93 1.339478 4 H s
17 -1.074578 1 C pz 123 0.993573 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.981470D-02
MO Center= 8.9D-01, -9.3D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.519783 1 C s 76 -4.591513 3 Cl s
42 3.133051 2 C px 121 2.416171 5 Cl s
43 2.395212 2 C py 16 -2.358486 1 C py
44 -2.207263 2 C pz 93 -1.895403 4 H s
15 1.663720 1 C px 78 1.298432 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.235127D-02
MO Center= -2.0D-01, -6.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.725329 2 C s 14 -6.099969 1 C s
15 -3.289796 1 C px 42 -2.160709 2 C px
17 1.628551 1 C pz 121 -1.327280 5 Cl s
93 -1.126715 4 H s 44 0.899286 2 C pz
123 0.867906 5 Cl py 76 -0.703133 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.688104D-02
MO Center= 1.9D-01, -3.0D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.511757 3 Cl pz 17 0.358748 1 C pz
124 0.337129 5 Cl pz 75 -0.265511 3 Cl pz
77 0.261863 3 Cl px 44 0.223641 2 C pz
120 -0.216406 5 Cl pz 15 0.175396 1 C px
122 0.171155 5 Cl px 13 -0.158307 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.133805D-02
MO Center= 1.1D-01, 8.6D-02, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.140736 2 C s 14 -1.968108 1 C s
121 -1.348983 5 Cl s 15 -1.130200 1 C px
16 1.116337 1 C py 42 -1.115221 2 C px
78 -1.003671 3 Cl py 77 0.868299 3 Cl px
122 -0.697524 5 Cl px 76 -0.565308 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.769035D-02
MO Center= 6.3D-02, 6.8D-02, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.757028 1 C s 76 -2.086168 3 Cl s
93 -2.065081 4 H s 16 -1.312310 1 C py
41 -1.296440 2 C s 42 1.299969 2 C px
43 1.280863 2 C py 44 -0.982873 2 C pz
92 -0.838421 4 H s 77 -0.656207 3 Cl px
Vector 34 Occ=0.000000D+00 E= 7.790655D-02
MO Center= 2.6D-01, -7.3D-02, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.028656 3 Cl pz 17 -0.765850 1 C pz
124 -0.561159 5 Cl pz 77 0.537505 3 Cl px
15 -0.375073 1 C px 75 -0.361945 3 Cl pz
44 0.333955 2 C pz 122 -0.311311 5 Cl px
78 0.278758 3 Cl py 120 0.278840 5 Cl pz
Vector 35 Occ=0.000000D+00 E= 8.273964D-02
MO Center= -7.2D-01, -2.9D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.956948 2 C s 14 -9.108527 1 C s
76 -5.109333 3 Cl s 43 3.603194 2 C py
16 -2.296927 1 C py 121 1.646487 5 Cl s
123 -1.262282 5 Cl py 93 1.188339 4 H s
10 1.174411 1 C s 17 1.028335 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.911652D-02
MO Center= -5.3D-01, -2.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.378580 5 Cl pz 44 -0.962718 2 C pz
79 0.903049 3 Cl pz 17 -0.805814 1 C pz
122 0.679630 5 Cl px 77 0.447628 3 Cl px
42 -0.435460 2 C px 120 -0.398144 5 Cl pz
123 0.361144 5 Cl py 15 -0.353526 1 C px
Vector 37 Occ=0.000000D+00 E= 9.821193D-02
MO Center= -8.6D-02, -8.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.863737 1 C s 41 -10.201516 2 C s
15 4.473591 1 C px 121 -3.490076 5 Cl s
16 3.456909 1 C py 93 3.406900 4 H s
17 -3.156085 1 C pz 122 -1.538250 5 Cl px
77 0.929929 3 Cl px 76 -0.827203 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.091591D-01
MO Center= -3.1D-01, 2.4D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.176139 1 C s 41 -5.549869 2 C s
42 3.208865 2 C px 15 2.645025 1 C px
121 2.231545 5 Cl s 123 -1.693712 5 Cl py
78 1.673275 3 Cl py 44 -1.556855 2 C pz
93 -1.442220 4 H s 76 -1.278846 3 Cl s
Vector 39 Occ=0.000000D+00 E= 1.128721D-01
MO Center= -2.7D-01, -1.4D+00, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.122547 2 C s 16 -8.327952 1 C py
14 -7.098349 1 C s 121 6.331045 5 Cl s
43 6.221255 2 C py 76 -5.582352 3 Cl s
93 -4.934049 4 H s 17 1.958537 1 C pz
42 -1.123933 2 C px 44 -1.102844 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311841D-01
MO Center= 1.0D-01, -6.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.802287 2 C pz 17 3.501495 1 C pz
42 -1.877680 2 C px 79 1.805488 3 Cl pz
15 1.729315 1 C px 124 -1.436319 5 Cl pz
43 -1.002396 2 C py 16 0.904862 1 C py
77 0.900949 3 Cl px 122 -0.715550 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.364021D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.503190 2 C s 93 -6.825693 4 H s
15 -5.953029 1 C px 14 -3.964013 1 C s
17 3.567179 1 C pz 42 -2.951362 2 C px
16 -2.184711 1 C py 44 1.827876 2 C pz
92 -1.275679 4 H s 43 -1.264388 2 C py
Vector 42 Occ=0.000000D+00 E= 1.546112D-01
MO Center= 3.2D-01, -5.2D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.529780 1 C s 76 -15.697492 3 Cl s
42 12.246032 2 C px 41 -11.803532 2 C s
44 -7.662905 2 C pz 121 -6.322415 5 Cl s
43 5.850898 2 C py 15 3.522011 1 C px
78 3.233370 3 Cl py 123 2.173676 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.664083D-01
MO Center= -5.2D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.640215 2 C s 14 64.297194 1 C s
15 16.773167 1 C px 42 16.331264 2 C px
17 -8.602671 1 C pz 44 -8.178130 2 C pz
76 2.488428 3 Cl s 77 -1.961270 3 Cl px
93 1.180424 4 H s 122 -1.069276 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.126892D-01
MO Center= 1.6D-01, -1.2D-02, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.888137 3 Cl s 121 -21.008083 5 Cl s
41 -18.280317 2 C s 43 -13.797979 2 C py
16 12.830316 1 C py 14 10.644145 1 C s
42 -8.499599 2 C px 44 7.924805 2 C pz
15 -7.374507 1 C px 123 4.677488 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.215746D-01
MO Center= -5.3D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -25.255055 2 C s 14 24.702468 1 C s
121 14.379460 5 Cl s 16 -13.329448 1 C py
42 9.940596 2 C px 15 9.357498 1 C px
43 6.822821 2 C py 44 -6.819461 2 C pz
93 -5.764174 4 H s 76 -4.769138 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.695211D-01
MO Center= 3.4D-02, -3.1D-01, 6.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.703515 2 C s 14 34.635113 1 C s
15 8.955819 1 C px 42 8.509291 2 C px
17 -5.791970 1 C pz 10 -5.412556 1 C s
16 4.837037 1 C py 121 -4.484528 5 Cl s
37 4.434369 2 C s 44 -3.716954 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.292691D-01
MO Center= 2.2D-01, -5.6D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.376967 2 C s 87 0.321740 3 Cl d 0
88 0.314005 3 Cl d 1 14 -0.280236 1 C s
133 -0.244193 5 Cl d 1 51 0.225586 2 C d -1
89 -0.216722 3 Cl d 2 75 -0.211150 3 Cl pz
134 0.195999 5 Cl d 2 131 -0.191578 5 Cl d -1
Vector 48 Occ=0.000000D+00 E= 3.311877D-01
MO Center= 1.4D-01, -2.0D-01, -1.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.819468 1 C s 76 -4.641678 3 Cl s
42 4.520135 2 C px 16 -4.496270 1 C py
93 -3.586939 4 H s 41 -3.344326 2 C s
44 -3.065840 2 C pz 43 2.994576 2 C py
92 -2.334717 4 H s 78 1.360876 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.533594D-01
MO Center= 8.1D-01, 2.0D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.544062 3 Cl d -1 79 0.501877 3 Cl pz
75 -0.448405 3 Cl pz 44 -0.391911 2 C pz
120 -0.285113 5 Cl pz 124 0.286388 5 Cl pz
131 -0.255859 5 Cl d -1 77 0.252391 3 Cl px
89 0.243307 3 Cl d 2 73 -0.230977 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.577727D-01
MO Center= 2.2D-01, 2.1D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.605150 2 C s 14 -2.878403 1 C s
42 -1.684297 2 C px 16 -1.285438 1 C py
77 1.246336 3 Cl px 73 -1.112081 3 Cl px
118 1.080750 5 Cl px 37 -1.038313 2 C s
43 0.910809 2 C py 92 -0.896617 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744812D-01
MO Center= 5.8D-01, 2.8D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.204941 2 C s 76 -5.055168 3 Cl s
14 -3.025078 1 C s 43 2.334400 2 C py
92 1.425601 4 H s 74 1.258060 3 Cl py
15 1.063774 1 C px 93 1.017253 4 H s
44 -0.903713 2 C pz 123 -0.904844 5 Cl py
Vector 52 Occ=0.000000D+00 E= 3.845330D-01
MO Center= -6.0D-02, 2.1D-01, -2.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.852946 3 Cl pz 79 -0.704894 3 Cl pz
73 0.410809 3 Cl px 132 -0.378444 5 Cl d 0
120 -0.352160 5 Cl pz 77 -0.343044 3 Cl px
72 -0.327822 3 Cl pz 133 -0.318644 5 Cl d 1
124 0.316790 5 Cl pz 87 -0.299397 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.874191D-01
MO Center= 5.4D-03, 2.1D-01, -6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.547042 1 C s 41 -6.981425 2 C s
121 -3.632660 5 Cl s 76 3.462638 3 Cl s
16 2.138052 1 C py 43 -2.052536 2 C py
37 1.841387 2 C s 11 -1.256722 1 C px
78 -1.131125 3 Cl py 119 1.025924 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.010094D-01
MO Center= -6.2D-01, 4.1D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.839808 3 Cl pz 79 0.840746 3 Cl pz
17 0.802871 1 C pz 44 -0.783616 2 C pz
124 -0.577836 5 Cl pz 42 -0.452872 2 C px
120 0.453821 5 Cl pz 73 -0.436876 3 Cl px
131 0.430489 5 Cl d -1 77 0.417448 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.040221D-01
MO Center= -7.2D-01, 5.0D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.725362 3 Cl s 10 3.362122 1 C s
121 -2.571989 5 Cl s 37 -2.437507 2 C s
119 2.181729 5 Cl py 43 -2.086751 2 C py
42 -1.877009 2 C px 15 -1.689277 1 C px
44 1.511485 2 C pz 92 -1.470996 4 H s
Vector 56 Occ=0.000000D+00 E= 4.181824D-01
MO Center= -3.8D-01, -1.6D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.778466 2 C s 73 1.262622 3 Cl px
76 -1.221538 3 Cl s 118 -1.128788 5 Cl px
92 -1.052060 4 H s 11 -0.983705 1 C px
14 0.957384 1 C s 10 -0.787351 1 C s
39 0.720212 2 C py 120 0.657675 5 Cl pz
Vector 57 Occ=0.000000D+00 E= 4.185798D-01
MO Center= -1.7D-01, 3.1D-01, 1.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.350682 5 Cl pz 75 1.111498 3 Cl pz
124 -0.901864 5 Cl pz 118 0.701362 5 Cl px
117 -0.620579 5 Cl pz 79 -0.566186 3 Cl pz
72 -0.542451 3 Cl pz 73 0.520203 3 Cl px
122 -0.463757 5 Cl px 119 0.374704 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.520376D-01
MO Center= 8.7D-03, -2.4D-01, 6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.517311 2 C s 76 -6.583088 3 Cl s
14 -4.781924 1 C s 16 -4.562333 1 C py
43 3.281460 2 C py 93 -2.737804 4 H s
121 2.512560 5 Cl s 37 2.034017 2 C s
17 1.984978 1 C pz 74 1.808769 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.644194D-01
MO Center= -2.7D-01, 1.4D-01, 9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.333568 5 Cl pz 75 -0.996975 3 Cl pz
124 -0.879833 5 Cl pz 118 0.668429 5 Cl px
117 -0.613139 5 Cl pz 79 0.572686 3 Cl pz
73 -0.499940 3 Cl px 72 0.452482 3 Cl pz
122 -0.439929 5 Cl px 119 0.357054 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.838298D-01
MO Center= -1.9D-01, 1.9D-01, 3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.491339 1 C s 76 -6.254814 3 Cl s
41 -5.243731 2 C s 42 4.798162 2 C px
16 -3.863855 1 C py 121 3.563641 5 Cl s
15 3.162262 1 C px 44 -3.136872 2 C pz
43 2.740450 2 C py 93 -2.167753 4 H s
Vector 61 Occ=0.000000D+00 E= 4.952391D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.014447 1 C pz 17 -0.816398 1 C pz
75 -0.589508 3 Cl pz 9 -0.542546 1 C pz
124 0.529206 5 Cl pz 11 0.517098 1 C px
40 0.518077 2 C pz 79 0.504064 3 Cl pz
15 -0.427254 1 C px 120 -0.392738 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.046558D-01
MO Center= -4.8D-01, -1.2D+00, 5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.004807 1 C s 16 -8.284412 1 C py
121 7.980615 5 Cl s 76 -6.660574 3 Cl s
41 -6.039547 2 C s 43 5.718147 2 C py
92 -5.264297 4 H s 42 4.801899 2 C px
44 -3.939567 2 C pz 15 3.630422 1 C px
Vector 63 Occ=0.000000D+00 E= 5.413357D-01
MO Center= 6.0D-01, -1.1D+00, -3.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.076719 1 C s 41 -13.246382 2 C s
76 -4.732841 3 Cl s 42 4.635414 2 C px
10 4.317013 1 C s 15 4.194772 1 C px
38 4.157687 2 C px 92 2.840635 4 H s
17 -2.691509 1 C pz 44 -2.655094 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.676328D-01
MO Center= 6.3D-02, -5.4D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.553413 3 Cl s 41 -9.908334 2 C s
121 -8.795685 5 Cl s 16 5.404317 1 C py
14 5.099378 1 C s 43 -4.436691 2 C py
11 -4.286881 1 C px 10 -4.058688 1 C s
37 3.368602 2 C s 38 -3.242946 2 C px
Vector 65 Occ=0.000000D+00 E= 5.733920D-01
MO Center= 2.2D-01, -1.1D+00, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.815692 2 C pz 44 -1.788975 2 C pz
17 1.381510 1 C pz 13 -1.010590 1 C pz
79 0.972334 3 Cl pz 38 0.926336 2 C px
42 -0.915331 2 C px 75 -0.902057 3 Cl pz
15 0.665877 1 C px 36 -0.599309 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.935198D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.466671 3 Cl s 10 3.283490 1 C s
92 -3.237601 4 H s 37 2.924527 2 C s
42 2.904516 2 C px 41 -2.635968 2 C s
14 2.576761 1 C s 43 2.108850 2 C py
12 -2.033667 1 C py 44 -2.023356 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.338739D-01
MO Center= -1.6D-01, -5.4D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.624266 2 C s 13 1.238753 1 C pz
14 -1.176856 1 C s 11 0.964891 1 C px
76 -0.846407 3 Cl s 40 -0.817159 2 C pz
120 -0.719051 5 Cl pz 17 -0.701244 1 C pz
10 0.655817 1 C s 15 -0.591980 1 C px
Vector 68 Occ=0.000000D+00 E= 6.355221D-01
MO Center= 1.4D-01, -2.6D-01, 5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.291969 2 C s 14 -5.870221 1 C s
76 -4.492466 3 Cl s 10 3.479084 1 C s
38 2.508020 2 C px 121 2.215446 5 Cl s
37 -2.086039 2 C s 43 1.708948 2 C py
16 -1.608819 1 C py 40 -1.403487 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.891825D-01
MO Center= -7.9D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.493539 5 Cl s 16 -5.478842 1 C py
41 -4.955777 2 C s 15 4.341386 1 C px
76 -4.024264 3 Cl s 43 3.339402 2 C py
42 2.853444 2 C px 44 -2.329057 2 C pz
92 -2.182297 4 H s 37 1.870810 2 C s
Vector 70 Occ=0.000000D+00 E= 7.268052D-01
MO Center= 4.4D-02, -5.7D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.602991 2 C s 14 -11.206602 1 C s
76 -9.779602 3 Cl s 121 4.270494 5 Cl s
43 3.663279 2 C py 10 2.575129 1 C s
12 -2.481045 1 C py 91 -2.121261 4 H s
16 -1.934561 1 C py 77 1.538172 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.507059D-01
MO Center= 1.8D-01, -5.0D-01, 4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.356016 1 C s 41 -15.280520 2 C s
10 -9.447793 1 C s 37 9.201745 2 C s
42 6.864812 2 C px 76 -5.414946 3 Cl s
15 5.035856 1 C px 38 -4.779474 2 C px
44 -4.061223 2 C pz 11 -3.668415 1 C px
Vector 72 Occ=0.000000D+00 E= 7.778459D-01
MO Center= 7.7D-02, -6.2D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -21.154533 2 C s 14 19.762141 1 C s
10 -8.837296 1 C s 37 6.692783 2 C s
15 6.582777 1 C px 42 6.028444 2 C px
44 -3.383641 2 C pz 121 3.380213 5 Cl s
17 -2.969369 1 C pz 38 -2.973835 2 C px
Vector 73 Occ=0.000000D+00 E= 8.284662D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.443070 1 C s 41 -15.590342 2 C s
37 9.317890 2 C s 10 -6.701353 1 C s
42 4.032238 2 C px 15 3.514836 1 C px
11 -3.417336 1 C px 121 -3.297393 5 Cl s
16 2.760240 1 C py 17 -2.518754 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.457069D-01
MO Center= 1.7D-01, -8.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.238153 2 C pz 13 -0.848398 1 C pz
75 -0.774432 3 Cl pz 99 0.651844 4 H pz
44 -0.572140 2 C pz 11 -0.551716 1 C px
38 0.536616 2 C px 14 0.484860 1 C s
79 0.451125 3 Cl pz 51 0.447807 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.803076D-01
MO Center= -6.0D-01, -8.1D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.329141 1 C pz 99 -0.710258 4 H pz
40 -0.672835 2 C pz 11 0.660490 1 C px
120 -0.648316 5 Cl pz 131 0.440736 5 Cl d -1
17 -0.431467 1 C pz 53 -0.429495 2 C d 1
52 -0.362491 2 C d 0 97 -0.355689 4 H px
Vector 76 Occ=0.000000D+00 E= 9.794826D-01
MO Center= -6.3D-01, -6.0D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.913857 5 Cl s 76 -2.824160 3 Cl s
37 -2.403166 2 C s 11 2.196686 1 C px
14 -1.919745 1 C s 16 -1.881027 1 C py
12 -1.469448 1 C py 60 1.360872 3 Cl s
10 1.347381 1 C s 42 1.324454 2 C px
Vector 77 Occ=0.000000D+00 E= 1.072021D+00
MO Center= 1.1D+00, -6.4D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.823112 3 Cl s 60 -4.891251 3 Cl s
14 -4.189909 1 C s 37 4.040509 2 C s
43 -2.932500 2 C py 42 -2.859274 2 C px
41 -2.667150 2 C s 59 2.549018 3 Cl s
16 2.477646 1 C py 44 2.210918 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.129944D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.292385 1 C d 0 99 -1.025869 4 H pz
40 0.912310 2 C pz 24 -0.864539 1 C d -1
23 -0.735139 1 C d -2 13 -0.705390 1 C pz
53 0.621042 2 C d 1 26 0.598683 1 C d 1
38 0.600950 2 C px 51 0.587199 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.134391D+00
MO Center= -1.1D+00, -2.3D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.925418 2 C s 11 -5.526767 1 C px
41 -4.857567 2 C s 105 -4.810428 5 Cl s
10 -4.285920 1 C s 121 4.231915 5 Cl s
15 2.783898 1 C px 38 -2.351725 2 C px
13 2.166771 1 C pz 104 2.105866 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.191368D+00
MO Center= 3.9D-01, -7.8D-01, 1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.519003 1 C s 14 -9.572476 1 C s
37 -7.235928 2 C s 41 6.622449 2 C s
38 6.378498 2 C px 11 4.530637 1 C px
60 -4.213899 3 Cl s 40 -3.492672 2 C pz
42 -2.891209 2 C px 13 -2.467412 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.205510D+00
MO Center= 1.4D-01, -8.0D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.354851 2 C d 0 26 0.897432 1 C d 1
53 0.876340 2 C d 1 13 -0.869453 1 C pz
40 0.822077 2 C pz 24 0.742889 1 C d -1
27 -0.714658 1 C d 2 25 0.694760 1 C d 0
50 -0.669598 2 C d -2 11 -0.607981 1 C px
Vector 82 Occ=0.000000D+00 E= 1.243532D+00
MO Center= -2.9D-01, -8.0D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.468663 2 C s 14 7.766741 1 C s
10 -7.012847 1 C s 41 -5.986154 2 C s
92 -3.230283 4 H s 60 -3.016773 3 Cl s
12 -2.941349 1 C py 105 2.677416 5 Cl s
39 2.497036 2 C py 16 -2.252068 1 C py
Vector 83 Occ=0.000000D+00 E= 1.314719D+00
MO Center= -4.9D-01, -6.8D-01, 4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.858358 5 Cl s 16 2.073095 1 C py
10 -2.056988 1 C s 121 -1.856836 5 Cl s
14 -1.843256 1 C s 37 -1.667002 2 C s
6 1.630642 1 C s 33 1.628502 2 C s
38 1.406725 2 C px 12 -1.343769 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427242D+00
MO Center= -5.9D-01, -1.0D+00, 5.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.380431 1 C s 91 -4.600146 4 H s
92 -2.758893 4 H s 14 -2.679009 1 C s
121 2.542271 5 Cl s 98 -2.056988 4 H py
16 -1.712273 1 C py 27 -1.688608 1 C d 2
8 -1.457323 1 C py 11 -1.419422 1 C px
Vector 85 Occ=0.000000D+00 E= 1.437810D+00
MO Center= -1.8D-01, -1.2D+00, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.362922 1 C s 41 7.284887 2 C s
37 -6.644767 2 C s 14 -6.398848 1 C s
38 2.827915 2 C px 121 2.485598 5 Cl s
92 -2.313516 4 H s 11 2.234510 1 C px
91 -2.244040 4 H s 16 -2.188466 1 C py
Vector 86 Occ=0.000000D+00 E= 1.672892D+00
MO Center= 2.5D-01, -9.0D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.874361 1 C s 41 -10.371991 2 C s
37 9.830216 2 C s 10 -5.421548 1 C s
42 3.616025 2 C px 60 -3.347179 3 Cl s
23 3.250173 1 C d -2 15 2.939082 1 C px
50 2.772736 2 C d -2 44 -2.129172 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141666D+00
MO Center= 4.8D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.500788 3 Cl pz 69 1.377979 3 Cl pz
117 -1.035213 5 Cl pz 114 0.976003 5 Cl pz
75 0.874661 3 Cl pz 70 -0.752670 3 Cl px
67 0.689797 3 Cl px 120 0.576943 5 Cl pz
63 -0.540015 3 Cl pz 115 -0.517700 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.183936D+00
MO Center= 8.6D-01, 3.3D-01, -5.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.532769 2 C s 14 -1.935097 1 C s
37 -1.736495 2 C s 71 -1.471332 3 Cl py
10 1.335627 1 C s 70 1.248280 3 Cl px
68 1.205196 3 Cl py 67 -1.189046 3 Cl px
38 0.909977 2 C px 73 -0.845502 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200625D+00
MO Center= -5.1D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.531733 5 Cl pz 114 -1.385036 5 Cl pz
72 -1.097303 3 Cl pz 69 0.963975 3 Cl pz
120 -0.929601 5 Cl pz 115 0.761498 5 Cl px
112 -0.688782 5 Cl px 75 0.671350 3 Cl pz
70 -0.544324 3 Cl px 108 0.539052 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.218511D+00
MO Center= -9.1D-02, 3.5D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.799341 1 C s 41 -1.561462 2 C s
76 -1.377134 3 Cl s 15 1.186285 1 C px
91 -1.143538 4 H s 42 1.068973 2 C px
115 -1.058445 5 Cl px 37 0.913008 2 C s
112 0.917115 5 Cl px 121 0.875832 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237252D+00
MO Center= 1.3D+00, 2.1D-01, -7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.696658 3 Cl d -1 83 0.541209 3 Cl d 1
84 -0.476848 3 Cl d 2 86 -0.468791 3 Cl d -1
88 -0.355204 3 Cl d 1 89 0.315278 3 Cl d 2
127 -0.222598 5 Cl d 0 82 0.219163 3 Cl d 0
117 -0.217624 5 Cl pz 114 0.195735 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250179D+00
MO Center= 6.0D-02, 3.2D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.968988 1 C s 116 -0.952933 5 Cl py
113 0.855981 5 Cl py 42 0.796236 2 C px
76 -0.769867 3 Cl s 41 -0.745272 2 C s
119 0.570178 5 Cl py 91 -0.557249 4 H s
70 -0.552244 3 Cl px 82 -0.465873 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275333D+00
MO Center= -1.3D+00, 4.2D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.765449 5 Cl d 0 132 -0.507470 5 Cl d 0
125 -0.409915 5 Cl d -2 128 0.400672 5 Cl d 1
126 -0.364563 5 Cl d -1 130 0.271967 5 Cl d -2
133 -0.264900 5 Cl d 1 44 -0.246192 2 C pz
72 0.244719 3 Cl pz 131 0.242970 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.298843D+00
MO Center= -3.0D-01, 2.9D-01, 7.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.174975 2 C s 14 -6.305729 1 C s
15 -1.578581 1 C px 42 -1.322407 2 C px
37 -1.252864 2 C s 71 -1.186407 3 Cl py
76 -1.030132 3 Cl s 17 0.939697 1 C pz
68 0.836294 3 Cl py 10 0.758339 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308541D+00
MO Center= -7.0D-01, 4.5D-01, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.040798 5 Cl s 16 -1.570705 1 C py
14 -1.115051 1 C s 115 -1.063718 5 Cl px
112 0.872443 5 Cl px 116 0.868998 5 Cl py
93 -0.760458 4 H s 113 -0.690239 5 Cl py
71 0.675134 3 Cl py 76 0.647930 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366713D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.621284 3 Cl d 0 87 -0.548210 3 Cl d 0
126 -0.472842 5 Cl d -1 81 -0.383446 3 Cl d -1
131 0.381291 5 Cl d -1 80 -0.362481 3 Cl d -2
86 0.341748 3 Cl d -1 128 -0.341807 5 Cl d 1
85 0.320891 3 Cl d -2 129 0.311080 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414167D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642571 5 Cl d -1 131 -0.582207 5 Cl d -1
82 0.478056 3 Cl d 0 87 -0.474118 3 Cl d 0
128 0.400958 5 Cl d 1 129 -0.383745 5 Cl d 2
133 -0.368455 5 Cl d 1 134 0.350217 5 Cl d 2
13 -0.326883 1 C pz 40 0.312901 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.421305D+00
MO Center= 3.9D-01, 2.3D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.193566 3 Cl s 121 -2.828331 5 Cl s
16 2.358778 1 C py 43 -2.245312 2 C py
10 -2.116237 1 C s 42 -1.893241 2 C px
37 1.772635 2 C s 14 -1.698994 1 C s
44 1.544857 2 C pz 15 -1.241617 1 C px
Vector 99 Occ=0.000000D+00 E= 2.422510D+00
MO Center= 4.9D-01, 2.4D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.666539 2 C s 14 -4.254774 1 C s
76 -4.083990 3 Cl s 121 3.481876 5 Cl s
37 -2.881713 2 C s 16 -2.293371 1 C py
43 1.964935 2 C py 10 1.875603 1 C s
71 -1.103696 3 Cl py 60 1.064489 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.449104D+00
MO Center= -7.3D-01, 2.2D-01, 3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.750857 1 C s 37 -3.532153 2 C s
11 1.876110 1 C px 38 1.741036 2 C px
14 -1.462400 1 C s 91 -1.360427 4 H s
13 -0.942281 1 C pz 16 0.875548 1 C py
76 0.812535 3 Cl s 129 0.794113 5 Cl d 2
Vector 101 Occ=0.000000D+00 E= 2.546526D+00
MO Center= -4.4D-01, -3.7D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.485643 1 C s 41 -4.149449 2 C s
91 2.288680 4 H s 12 1.914674 1 C py
37 1.576052 2 C s 60 -1.467559 3 Cl s
105 -1.427404 5 Cl s 121 -0.884745 5 Cl s
71 0.863781 3 Cl py 42 0.833350 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588187D+00
MO Center= 1.2D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028903 2 C pz 9 0.884061 1 C pz
32 -0.844661 2 C pz 5 -0.732598 1 C pz
34 0.511340 2 C px 40 -0.503424 2 C pz
7 0.438905 1 C px 30 -0.420509 2 C px
3 -0.368969 1 C px 72 -0.349998 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.711374D+00
MO Center= 8.1D-02, -9.5D-01, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.270908 1 C s 41 -8.045509 2 C s
10 -5.106510 1 C s 91 3.838625 4 H s
60 1.956233 3 Cl s 39 -1.693590 2 C py
38 -1.630773 2 C px 12 1.565013 1 C py
42 1.545622 2 C px 15 1.272295 1 C px
Vector 104 Occ=0.000000D+00 E= 2.734475D+00
MO Center= -2.4D-01, -1.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.965564 1 C s 41 -6.565093 2 C s
10 -5.888504 1 C s 37 5.551978 2 C s
60 -3.509808 3 Cl s 105 2.966415 5 Cl s
42 2.007893 2 C px 116 -1.974404 5 Cl py
71 1.713329 3 Cl py 39 1.603372 2 C py
Vector 105 Occ=0.000000D+00 E= 2.760633D+00
MO Center= -1.2D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.241286 1 C pz 36 -1.119831 2 C pz
5 -0.856818 1 C pz 32 0.751957 2 C pz
7 0.621368 1 C px 34 -0.560085 2 C px
17 0.506559 1 C pz 13 -0.481865 1 C pz
44 -0.481766 2 C pz 40 0.455426 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.920495D+00
MO Center= 3.8D-03, -8.5D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.249200 2 C s 41 -4.966402 2 C s
14 3.724936 1 C s 10 -3.295178 1 C s
91 -1.779294 4 H s 11 -1.671265 1 C px
15 1.595587 1 C px 12 -1.571568 1 C py
60 -1.327863 3 Cl s 35 1.280019 2 C py
Vector 107 Occ=0.000000D+00 E= 2.973563D+00
MO Center= 8.9D-02, -8.6D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.368678 2 C s 14 -3.489821 1 C s
37 -2.325470 2 C s 10 2.034187 1 C s
15 -1.398202 1 C px 42 -1.152785 2 C px
60 0.953533 3 Cl s 11 0.918820 1 C px
26 0.914234 1 C d 1 35 -0.900577 2 C py
Vector 108 Occ=0.000000D+00 E= 2.976124D+00
MO Center= 8.3D-02, -9.2D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.534736 1 C d 0 48 -0.463448 2 C d 1
21 0.402033 1 C d 1 47 -0.401750 2 C d 0
49 0.395404 2 C d 2 52 0.374909 2 C d 0
46 -0.336759 2 C d -1 53 0.322924 2 C d 1
25 -0.311807 1 C d 0 40 -0.267640 2 C pz
Vector 109 Occ=0.000000D+00 E= 3.102075D+00
MO Center= -8.9D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.460469 2 C s 14 5.002174 1 C s
37 3.759354 2 C s 10 -2.986495 1 C s
91 1.772575 4 H s 8 1.109765 1 C py
42 1.089673 2 C px 60 -1.046036 3 Cl s
15 0.963249 1 C px 11 -0.902064 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103442D+00
MO Center= 3.5D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.578706 1 C d -1 46 0.575466 2 C d -1
47 -0.449329 2 C d 0 45 0.367419 2 C d -2
24 -0.313261 1 C d -1 22 -0.309519 1 C d 2
52 0.310279 2 C d 0 21 0.305283 1 C d 1
51 -0.272605 2 C d -1 13 -0.223729 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.210260D+00
MO Center= -3.6D-01, -8.8D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.376576 2 C s 105 -2.031168 5 Cl s
41 -1.596937 2 C s 11 -1.573383 1 C px
8 1.538047 1 C py 14 1.274643 1 C s
116 1.272376 5 Cl py 7 -1.098046 1 C px
23 -1.065444 1 C d -2 115 -0.984798 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273910D+00
MO Center= 7.3D-02, -9.4D-01, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.142981 3 Cl s 37 -1.613475 2 C s
91 1.450433 4 H s 10 -1.272279 1 C s
8 1.170422 1 C py 92 1.096930 4 H s
98 0.964105 4 H py 16 0.923917 1 C py
39 -0.923881 2 C py 70 -0.920590 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.287991D+00
MO Center= 9.0D-02, -7.9D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.829466 1 C s 14 -4.282488 1 C s
41 2.556759 2 C s 37 -2.381391 2 C s
91 -1.795932 4 H s 34 1.524230 2 C px
105 -1.526861 5 Cl s 38 1.010172 2 C px
42 -0.911184 2 C px 36 -0.878937 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.300512D+00
MO Center= -3.5D-02, -9.3D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.625805 1 C d -1 46 -0.625755 2 C d -1
19 0.612006 1 C d -1 51 0.545862 2 C d -1
40 0.344530 2 C pz 13 -0.338854 1 C pz
18 0.338233 1 C d -2 50 0.326659 2 C d -2
23 -0.319020 1 C d -2 9 0.315825 1 C pz
Vector 115 Occ=0.000000D+00 E= 3.360836D+00
MO Center= -4.1D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.043033 2 C s 10 -5.350962 1 C s
14 4.877226 1 C s 41 -4.441082 2 C s
38 -2.469605 2 C px 11 -1.949641 1 C px
42 1.505348 2 C px 7 -1.428111 1 C px
13 1.196469 1 C pz 40 1.092781 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.544272D+00
MO Center= 1.0D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.768631 2 C pz 52 0.650561 2 C d 0
47 -0.618242 2 C d 0 13 -0.587103 1 C pz
11 -0.540276 1 C px 53 0.508277 2 C d 1
21 -0.493454 1 C d 1 27 -0.494374 1 C d 2
48 -0.488944 2 C d 1 20 -0.485249 1 C d 0
Vector 117 Occ=0.000000D+00 E= 3.545683D+00
MO Center= -1.7D-01, -8.4D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.053060 2 C s 14 -4.499021 1 C s
38 2.781503 2 C px 37 -2.678217 2 C s
11 2.556794 1 C px 60 -2.470249 3 Cl s
10 2.449157 1 C s 91 2.209880 4 H s
7 2.018544 1 C px 27 1.767867 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.710022D+00
MO Center= -8.6D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.465767 2 C s 14 -2.734111 1 C s
23 -1.989608 1 C d -2 121 1.801399 5 Cl s
76 -1.520586 3 Cl s 50 -1.430667 2 C d -2
37 -1.302851 2 C s 16 -1.222605 1 C py
12 -1.145062 1 C py 39 1.117583 2 C py
Vector 119 Occ=0.000000D+00 E= 3.842547D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018149 4 H pz 99 -0.853416 4 H pz
94 0.510319 4 H px 97 -0.428040 4 H px
13 0.354021 1 C pz 19 0.321144 1 C d -1
20 -0.307455 1 C d 0 24 -0.303768 1 C d -1
25 0.296019 1 C d 0 95 0.273877 4 H py
Vector 120 Occ=0.000000D+00 E= 3.947303D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.342892 1 C s 37 -2.864460 2 C s
11 2.543239 1 C px 38 1.876584 2 C px
121 1.225483 5 Cl s 40 -1.067385 2 C pz
97 -1.065869 4 H px 94 1.046577 4 H px
13 -1.035780 1 C pz 12 -0.890284 1 C py
Vector 121 Occ=0.000000D+00 E= 4.346475D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.672151 1 C s 7 -1.359561 1 C px
37 -1.344586 2 C s 91 -1.336181 4 H s
34 -1.275340 2 C px 60 1.115266 3 Cl s
76 -1.107854 3 Cl s 121 1.015030 5 Cl s
92 -0.910751 4 H s 105 -0.910532 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.795041D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.941651 1 C s 41 1.539676 2 C s
92 -1.373642 4 H s 16 -1.274831 1 C py
14 -1.265847 1 C s 7 1.227612 1 C px
34 1.120500 2 C px 60 -1.048380 3 Cl s
121 0.976640 5 Cl s 8 0.971297 1 C py
Vector 123 Occ=0.000000D+00 E= 9.582232D+00
MO Center= 2.6D-01, 3.4D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.555025 1 C s 58 2.452833 3 Cl s
57 -2.050447 3 Cl s 103 2.052626 5 Cl s
76 -1.981545 3 Cl s 102 -1.720213 5 Cl s
59 -1.597723 3 Cl s 60 1.401481 3 Cl s
104 -1.337709 5 Cl s 121 -1.262231 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.683520D+00
MO Center= -2.9D-01, 3.7D-01, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.479417 3 Cl s 103 2.473601 5 Cl s
58 -2.087446 3 Cl s 121 -2.076547 5 Cl s
102 -2.056207 5 Cl s 57 1.729958 3 Cl s
104 -1.637131 5 Cl s 14 -1.509966 1 C s
59 1.382867 3 Cl s 42 -1.353971 2 C px
Vector 125 Occ=0.000000D+00 E= 2.315867D+01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.687880 2 C s 28 -1.563224 2 C s
14 1.459055 1 C s 2 1.384946 1 C s
1 -1.283397 1 C s 41 -1.208038 2 C s
42 0.566440 2 C px 33 -0.532080 2 C s
91 0.527562 4 H s 37 0.453676 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376348D+01
MO Center= -9.2D-02, -8.9D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.737277 1 C s 1 -1.572564 1 C s
29 -1.427214 2 C s 28 1.291584 2 C s
6 -0.678450 1 C s 33 0.542350 2 C s
10 -0.493655 1 C s 34 -0.434513 2 C px
14 -0.423435 1 C s 7 -0.380754 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558103D+01
MO Center= -7.4D-03, 3.6D-01, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.124490 3 Cl pz 63 2.103901 3 Cl pz
111 2.107828 5 Cl pz 108 2.086643 5 Cl pz
69 -1.494432 3 Cl pz 114 -1.477970 5 Cl pz
64 1.061646 3 Cl px 61 1.051359 3 Cl px
109 1.053992 5 Cl px 106 1.043400 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.568919D+01
MO Center= 7.7D-01, 2.9D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.206555 3 Cl py 62 2.187629 3 Cl py
64 -1.976900 3 Cl px 61 -1.959566 3 Cl px
68 -1.570036 3 Cl py 67 1.398997 3 Cl px
109 1.164447 5 Cl px 106 1.153754 5 Cl px
110 1.029000 5 Cl py 107 1.019670 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569536D+01
MO Center= -2.5D-02, 3.6D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.150367 5 Cl pz 66 2.128284 3 Cl pz
108 -2.131042 5 Cl pz 63 2.109916 3 Cl pz
114 1.521556 5 Cl pz 69 -1.510776 3 Cl pz
109 -1.030392 5 Cl px 106 -1.021137 5 Cl px
64 1.002561 3 Cl px 61 0.993915 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584668D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.593894 1 C s 41 -2.357242 2 C s
109 -1.908549 5 Cl px 106 -1.894099 5 Cl px
110 -1.796100 5 Cl py 107 -1.782648 5 Cl py
111 1.437339 5 Cl pz 108 1.426497 5 Cl pz
112 1.366614 5 Cl px 65 1.327307 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664576D+01
MO Center= -3.7D-01, 3.6D-01, 9.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.138412 5 Cl py 110 2.138112 5 Cl py
106 -1.726251 5 Cl px 109 -1.726260 5 Cl px
113 -1.639265 5 Cl py 62 1.387595 3 Cl py
65 1.386422 3 Cl py 61 1.351204 3 Cl px
64 1.350492 3 Cl px 112 1.320129 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718737D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.947695 2 C s 14 -2.605053 1 C s
37 -2.544739 2 C s 60 1.967763 3 Cl s
10 1.948765 1 C s 61 -1.781353 3 Cl px
64 -1.771480 3 Cl px 62 -1.732297 3 Cl py
65 -1.722529 3 Cl py 107 1.700349 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148801D+02
MO Center= 2.4D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.462212 3 Cl s 101 1.242669 5 Cl s
55 -1.175184 3 Cl s 57 -1.111526 3 Cl s
100 -0.998904 5 Cl s 102 -0.943423 5 Cl s
58 0.761902 3 Cl s 103 0.645040 5 Cl s
14 0.562297 1 C s 76 -0.444803 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149904D+02
MO Center= -2.7D-01, 3.8D-01, 3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.462835 5 Cl s 56 -1.243764 3 Cl s
100 -1.175318 5 Cl s 102 -1.114782 5 Cl s
55 0.999138 3 Cl s 57 0.949087 3 Cl s
103 0.768245 5 Cl s 58 -0.655853 3 Cl s
76 0.576936 3 Cl s 121 -0.482717 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007459D+02
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007078D+02
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.962807D+00
MO Center= 6.0D-01, -8.8D-01, -6.4D-02, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.560851 2 C s 29 0.460361 2 C s
1 0.054083 1 C s 2 0.044864 1 C s
14 -0.034483 1 C s 41 0.029263 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959092D+00
MO Center= -5.6D-01, -9.1D-01, 5.2D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560659 1 C s 2 0.460079 1 C s
28 -0.054316 2 C s 29 -0.044129 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237818D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610023 3 Cl s 57 0.496263 3 Cl s
56 -0.326373 3 Cl s 55 -0.121763 3 Cl s
59 0.062956 3 Cl s 76 0.051787 3 Cl s
14 -0.041418 1 C s 60 -0.029761 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200065D+00
MO Center= -1.6D+00, 4.9D-01, 6.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610097 5 Cl s 102 0.496230 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062922 5 Cl s 121 0.040068 5 Cl s
105 -0.029901 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064407D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.812718 3 Cl py 61 0.724061 3 Cl px
63 -0.576512 3 Cl pz 65 0.219269 3 Cl py
64 0.195346 3 Cl px 66 -0.155540 3 Cl pz
68 0.036050 3 Cl py 67 0.032105 3 Cl px
69 -0.025566 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053276D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.868614 3 Cl py 61 0.862267 3 Cl px
65 -0.234274 3 Cl py 64 0.232561 3 Cl px
63 -0.141528 3 Cl pz 66 -0.038171 3 Cl pz
68 -0.038213 3 Cl py 67 0.037906 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053170D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.079541 3 Cl pz 61 0.499936 3 Cl px
62 0.320389 3 Cl py 66 0.291157 3 Cl pz
64 0.134835 3 Cl px 65 0.086410 3 Cl py
69 0.047476 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026726D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.976554 5 Cl py 106 -0.742787 5 Cl px
110 0.263467 5 Cl py 109 -0.200400 5 Cl px
108 0.108578 5 Cl pz 113 0.043370 5 Cl py
112 -0.032981 5 Cl px 111 0.029294 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015891D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.070996 5 Cl pz 106 0.536177 5 Cl px
107 0.288749 5 Cl py 111 0.288851 5 Cl pz
109 0.144609 5 Cl px 110 0.077877 5 Cl py
114 0.047157 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015145D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.823677 5 Cl px 107 0.693117 5 Cl py
108 -0.599231 5 Cl pz 109 0.222149 5 Cl px
110 0.186934 5 Cl py 111 -0.161614 5 Cl pz
112 0.036233 5 Cl px 113 0.030498 5 Cl py
114 -0.026362 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.431697D-01
MO Center= 9.9D-01, -1.1D-01, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.495675 3 Cl s 60 0.450331 3 Cl s
58 -0.327438 3 Cl s 14 0.277221 1 C s
33 0.227119 2 C s 76 -0.207805 3 Cl s
57 -0.177252 3 Cl s 104 0.141074 5 Cl s
6 0.134333 1 C s 105 0.125805 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.978313D-01
MO Center= -8.8D-01, 6.3D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483245 5 Cl s 105 0.445208 5 Cl s
103 -0.320519 5 Cl s 59 -0.236970 3 Cl s
6 0.225964 1 C s 60 -0.207467 3 Cl s
102 -0.174128 5 Cl s 58 0.154566 3 Cl s
41 0.148980 2 C s 121 -0.147551 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.723279D-01
MO Center= -2.9D-01, -5.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.320484 1 C s 104 -0.321294 5 Cl s
105 -0.318344 5 Cl s 33 0.275235 2 C s
103 0.207763 5 Cl s 59 -0.196763 3 Cl s
60 -0.195445 3 Cl s 10 0.193197 1 C s
37 0.144544 2 C s 58 0.125767 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.166562D-01
MO Center= 2.6D-01, -4.3D-01, -1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275338 3 Cl s 41 -0.270187 2 C s
33 0.260996 2 C s 14 0.235904 1 C s
59 -0.221089 3 Cl s 37 0.218839 2 C s
6 -0.197370 1 C s 10 -0.171183 1 C s
91 -0.166459 4 H s 71 -0.161309 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.434781D-01
MO Center= 2.8D-01, -3.4D-01, -4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.248539 3 Cl py 7 0.196094 1 C px
34 -0.187998 2 C px 116 0.171771 5 Cl py
60 0.170309 3 Cl s 62 -0.165333 3 Cl py
70 0.141453 3 Cl px 3 0.138946 1 C px
72 -0.136453 3 Cl pz 30 -0.130468 2 C px
Vector 18 Occ=1.000000D+00 E=-4.223564D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.285659 2 C s 115 0.261637 5 Cl px
8 0.242026 1 C py 14 -0.234124 1 C s
116 -0.234382 5 Cl py 105 -0.196689 5 Cl s
106 -0.170147 5 Cl px 4 0.160787 1 C py
107 0.153372 5 Cl py 37 -0.145615 2 C s
Vector 19 Occ=1.000000D+00 E=-3.673204D-01
MO Center= 6.9D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.352904 3 Cl pz 63 -0.217373 3 Cl pz
75 0.181737 3 Cl pz 70 0.175288 3 Cl px
36 0.168545 2 C pz 69 0.159767 3 Cl pz
117 0.150444 5 Cl pz 9 0.138285 1 C pz
61 -0.108046 3 Cl px 32 0.106961 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.374046D-01
MO Center= 1.3D+00, -9.9D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.483305 1 C s 41 -0.470624 2 C s
70 0.404100 3 Cl px 71 -0.315421 3 Cl py
61 -0.248741 3 Cl px 73 0.228598 3 Cl px
62 0.197003 3 Cl py 67 0.185823 3 Cl px
74 -0.185464 3 Cl py 37 0.182823 2 C s
Vector 21 Occ=1.000000D+00 E=-3.207279D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371896 5 Cl pz 72 -0.274240 3 Cl pz
108 -0.229709 5 Cl pz 120 0.212312 5 Cl pz
115 0.186536 5 Cl px 63 0.169236 3 Cl pz
114 0.169581 5 Cl pz 75 -0.159974 3 Cl pz
70 -0.135359 3 Cl px 9 0.128797 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.854071D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.485209 2 C s 14 0.465487 1 C s
115 0.356759 5 Cl px 116 0.330112 5 Cl py
117 -0.267991 5 Cl pz 118 0.232483 5 Cl px
106 -0.219141 5 Cl px 119 0.209786 5 Cl py
107 -0.205987 5 Cl py 120 -0.173174 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.319957D-01
MO Center= -2.5D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291209 5 Cl pz 72 0.219321 3 Cl pz
9 -0.209490 1 C pz 120 0.207206 5 Cl pz
36 -0.191063 2 C pz 13 -0.178897 1 C pz
108 -0.176113 5 Cl pz 40 -0.161275 2 C pz
75 0.159758 3 Cl pz 115 0.146227 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.618555D-01
MO Center= 5.5D-01, -7.1D-01, -8.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.357939 2 C s 76 -0.327157 3 Cl s
121 0.317218 5 Cl s 35 -0.262299 2 C py
71 0.258899 3 Cl py 16 -0.255167 1 C py
39 -0.252777 2 C py 74 0.223569 3 Cl py
42 0.206143 2 C px 38 0.192594 2 C px
Vector 25 Occ=0.000000D+00 E=-4.545871D-02
MO Center= 1.1D-01, -6.7D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.475602 1 C pz 44 -0.472684 2 C pz
40 -0.422081 2 C pz 13 0.382303 1 C pz
36 -0.276804 2 C pz 9 0.249400 1 C pz
15 0.231180 1 C px 42 -0.228215 2 C px
38 -0.208175 2 C px 11 0.188251 1 C px
Vector 26 Occ=0.000000D+00 E=-2.957172D-02
MO Center= 4.2D-01, 2.1D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.407533 2 C s 76 -1.986467 3 Cl s
121 -1.156606 5 Cl s 14 0.769259 1 C s
78 0.595992 3 Cl py 37 0.592173 2 C s
16 0.521574 1 C py 77 0.515362 3 Cl px
42 0.504720 2 C px 43 0.496185 2 C py
Vector 27 Occ=0.000000D+00 E=-1.053381D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.529237 4 H s 14 -1.743671 1 C s
10 -0.771885 1 C s 15 0.738496 1 C px
121 0.659600 5 Cl s 16 0.592657 1 C py
92 0.575717 4 H s 17 -0.529879 1 C pz
76 -0.479815 3 Cl s 123 -0.375884 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.374537D-03
MO Center= -6.8D-02, 2.1D-01, -2.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.840538 1 C s 41 -7.789261 2 C s
121 -3.133083 5 Cl s 16 2.298535 1 C py
76 1.834748 3 Cl s 42 1.542517 2 C px
43 -1.250622 2 C py 93 1.240719 4 H s
17 -1.043570 1 C pz 123 1.031880 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.394901D-02
MO Center= 1.0D+00, -1.7D-02, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.814684 1 C s 76 -4.404600 3 Cl s
42 2.917705 2 C px 121 2.508487 5 Cl s
43 2.394697 2 C py 16 -2.297827 1 C py
44 -2.099904 2 C pz 93 -1.684378 4 H s
15 1.623278 1 C px 78 1.213811 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.904210D-02
MO Center= -1.3D-01, -7.1D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.417512 2 C s 14 -8.096644 1 C s
15 -3.986409 1 C px 42 -2.846505 2 C px
17 1.934905 1 C pz 93 -1.493956 4 H s
44 1.380549 2 C pz 121 -1.371314 5 Cl s
123 0.894539 5 Cl py 119 -0.405245 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.832349D-02
MO Center= 7.5D-02, -2.5D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.538586 3 Cl pz 17 0.432250 1 C pz
124 0.362191 5 Cl pz 77 0.273477 3 Cl px
75 -0.261130 3 Cl pz 120 -0.232648 5 Cl pz
15 0.211780 1 C px 122 0.182996 5 Cl px
13 -0.158694 1 C pz 78 0.146615 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.459900D-02
MO Center= -1.5D-01, 1.1D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.820744 2 C s 14 -2.179525 1 C s
121 -1.699676 5 Cl s 16 1.614018 1 C py
42 -1.405578 2 C px 15 -1.276121 1 C px
78 -0.997059 3 Cl py 122 -0.848437 5 Cl px
77 0.788298 3 Cl px 44 0.727501 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.877175D-02
MO Center= 4.1D-01, -8.2D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093745 3 Cl pz 17 -0.776331 1 C pz
77 0.540966 3 Cl px 124 -0.505193 5 Cl pz
75 -0.390215 3 Cl pz 15 -0.367487 1 C px
78 0.291532 3 Cl py 120 0.261847 5 Cl pz
44 0.258764 2 C pz 122 -0.253135 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.989005D-02
MO Center= -1.2D-01, 8.8D-02, 3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.742858 1 C s 76 -2.308104 3 Cl s
93 -1.876993 4 H s 43 1.378367 2 C py
42 1.257769 2 C px 16 -1.117606 1 C py
41 -1.088180 2 C s 44 -1.002299 2 C pz
92 -0.851953 4 H s 122 0.600929 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.917445D-02
MO Center= -6.6D-01, -1.6D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.367805 2 C s 14 -11.539387 1 C s
76 -4.597234 3 Cl s 43 2.967664 2 C py
15 -1.751049 1 C px 16 -1.631885 1 C py
17 1.325659 1 C pz 10 1.232771 1 C s
93 1.238821 4 H s 123 -1.226696 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.193155D-02
MO Center= -7.6D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.483019 5 Cl pz 17 -1.000777 1 C pz
44 -0.729972 2 C pz 122 0.733466 5 Cl px
79 0.723816 3 Cl pz 15 -0.470707 1 C px
120 -0.417816 5 Cl pz 123 0.383315 5 Cl py
77 0.365158 3 Cl px 42 -0.330950 2 C px
Vector 37 Occ=0.000000D+00 E= 1.012295D-01
MO Center= -5.3D-02, -9.1D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.805762 1 C s 41 -11.671922 2 C s
15 4.582591 1 C px 16 4.096511 1 C py
121 -3.972171 5 Cl s 93 3.884207 4 H s
17 -3.381837 1 C pz 122 -1.528740 5 Cl px
43 -1.027197 2 C py 77 0.900294 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.131079D-01
MO Center= -8.7D-01, -1.4D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.028102 1 C s 121 4.886669 5 Cl s
16 -4.213233 1 C py 41 -3.959370 2 C s
15 3.936718 1 C px 76 -3.389306 3 Cl s
42 3.198513 2 C px 93 -3.077030 4 H s
43 2.526371 2 C py 44 -2.274883 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.193012D-01
MO Center= 5.1D-01, -1.2D+00, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.500785 2 C s 14 -12.601760 1 C s
16 -6.991779 1 C py 43 5.905985 2 C py
76 -5.201276 3 Cl s 93 -3.934485 4 H s
121 3.860068 5 Cl s 42 -3.454901 2 C px
17 2.919824 1 C pz 15 -2.094530 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355244D-01
MO Center= 2.8D-01, -7.2D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.866219 2 C pz 17 -3.445390 1 C pz
42 1.911875 2 C px 79 -1.850176 3 Cl pz
15 -1.682909 1 C px 124 1.351012 5 Cl pz
43 1.023647 2 C py 77 -0.925550 3 Cl px
16 -0.882382 1 C py 122 0.670368 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.390260D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.768663 4 H s 41 -5.622046 2 C s
15 4.234965 1 C px 14 -3.466239 1 C s
17 -2.681028 1 C pz 16 2.149204 1 C py
92 1.316000 4 H s 43 1.153053 2 C py
121 1.101619 5 Cl s 37 0.946475 2 C s
Vector 42 Occ=0.000000D+00 E= 1.604251D-01
MO Center= 3.5D-01, -5.3D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.955707 1 C s 76 -15.078544 3 Cl s
41 -13.739855 2 C s 42 12.463473 2 C px
44 -7.642102 2 C pz 121 -7.157071 5 Cl s
43 5.366450 2 C py 15 3.819847 1 C px
78 3.205422 3 Cl py 123 2.260245 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.749416D-01
MO Center= 1.3D-01, -1.2D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.003245 2 C s 14 62.916859 1 C s
15 16.605364 1 C px 42 15.903057 2 C px
17 -8.507025 1 C pz 44 -8.020178 2 C pz
76 2.856949 3 Cl s 77 -1.974695 3 Cl px
93 1.516580 4 H s 122 -1.074392 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.151478D-01
MO Center= 1.4D-01, -6.8D-02, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.359572 3 Cl s 121 -21.641551 5 Cl s
41 -15.741986 2 C s 43 -14.299594 2 C py
16 13.558595 1 C py 42 -9.446540 2 C px
44 8.533741 2 C pz 15 -8.163317 1 C px
14 7.811566 1 C s 123 4.795625 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.255864D-01
MO Center= -4.6D-01, -1.1D+00, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.345718 1 C s 41 -26.452207 2 C s
121 13.030902 5 Cl s 16 -12.683382 1 C py
42 9.885108 2 C px 15 9.140171 1 C px
44 -6.658788 2 C pz 43 6.324008 2 C py
93 -5.739822 4 H s 92 -4.786544 4 H s
Vector 46 Occ=0.000000D+00 E= 2.814094D-01
MO Center= -2.1D-01, -3.8D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -34.661545 2 C s 14 32.038973 1 C s
15 8.712002 1 C px 42 7.430291 2 C px
17 -5.896677 1 C pz 16 5.683600 1 C py
10 -5.447591 1 C s 121 -4.809162 5 Cl s
37 4.418443 2 C s 93 3.744563 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351909D-01
MO Center= 8.2D-02, 1.3D-02, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.313703 3 Cl d 0 88 0.304807 3 Cl d 1
41 0.289239 2 C s 133 -0.253006 5 Cl d 1
131 -0.215816 5 Cl d -1 75 -0.213766 3 Cl pz
134 0.211065 5 Cl d 2 89 -0.201618 3 Cl d 2
51 0.198523 2 C d -1 76 -0.192904 3 Cl s
Vector 48 Occ=0.000000D+00 E= 3.388575D-01
MO Center= 3.6D-01, -6.4D-02, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.232262 1 C s 41 -6.552787 2 C s
42 4.799721 2 C px 76 -3.856933 3 Cl s
16 -3.608789 1 C py 44 -3.066647 2 C pz
93 -3.042965 4 H s 43 2.469766 2 C py
92 -2.021435 4 H s 78 1.375306 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.590748D-01
MO Center= 7.6D-01, 2.0D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.537159 3 Cl d -1 79 -0.492930 3 Cl pz
75 0.453602 3 Cl pz 44 0.347998 2 C pz
124 -0.293627 5 Cl pz 120 0.285331 5 Cl pz
131 0.260030 5 Cl d -1 89 -0.244850 3 Cl d 2
77 -0.242890 3 Cl px 73 0.229367 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.652185D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.332022 2 C s 14 4.992000 1 C s
42 2.287613 2 C px 16 1.307575 1 C py
77 -1.291416 3 Cl px 73 1.098103 3 Cl px
118 -1.082980 5 Cl px 37 1.010253 2 C s
119 1.010561 5 Cl py 121 -0.949317 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793580D-01
MO Center= 5.5D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.825118 2 C s 76 -5.075897 3 Cl s
14 -3.480474 1 C s 43 2.338623 2 C py
92 1.339055 4 H s 74 1.265616 3 Cl py
15 0.949467 1 C px 93 0.909872 4 H s
123 -0.860336 5 Cl py 44 -0.814287 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.866972D-01
MO Center= -4.3D-03, 2.0D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.829182 3 Cl pz 79 -0.660772 3 Cl pz
73 0.400022 3 Cl px 132 -0.382318 5 Cl d 0
72 -0.324026 3 Cl pz 77 -0.321982 3 Cl px
133 -0.312220 5 Cl d 1 120 -0.310367 5 Cl pz
87 -0.295981 3 Cl d 0 88 -0.287088 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.907953D-01
MO Center= -2.0D-01, 2.8D-01, 2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.908061 1 C s 41 -8.707485 2 C s
76 4.158513 3 Cl s 121 -3.987957 5 Cl s
16 2.427218 1 C py 43 -2.376733 2 C py
37 1.637827 2 C s 119 1.295132 5 Cl py
11 -1.270001 1 C px 78 -1.123445 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.035698D-01
MO Center= -3.9D-01, 3.9D-01, 9.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.009619 3 Cl pz 79 -0.942681 3 Cl pz
44 0.792884 2 C pz 17 -0.761054 1 C pz
73 0.504526 3 Cl px 124 0.503931 5 Cl pz
77 -0.472403 3 Cl px 42 0.432224 2 C px
131 -0.407868 5 Cl d -1 72 -0.402773 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.108468D-01
MO Center= -5.3D-01, 3.7D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.757992 3 Cl s 10 3.659656 1 C s
37 -2.675500 2 C s 14 -2.363009 1 C s
42 -2.345066 2 C px 41 2.184290 2 C s
15 -2.078223 1 C px 119 2.041799 5 Cl py
121 -1.674529 5 Cl s 92 -1.628085 4 H s
Vector 56 Occ=0.000000D+00 E= 4.211521D-01
MO Center= -4.1D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.478406 5 Cl pz 124 -0.999897 5 Cl pz
75 0.940865 3 Cl pz 118 0.693720 5 Cl px
117 -0.674868 5 Cl pz 73 0.504518 3 Cl px
72 -0.475709 3 Cl pz 122 -0.474973 5 Cl px
79 -0.448960 3 Cl pz 119 0.392263 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.215162D-01
MO Center= -4.6D-01, -1.2D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.649130 1 C s 37 1.599707 2 C s
118 -1.201322 5 Cl px 73 1.145169 3 Cl px
92 -0.995143 4 H s 11 -0.898918 1 C px
76 -0.834715 3 Cl s 10 -0.687224 1 C s
15 0.647615 1 C px 120 0.620105 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.589388D-01
MO Center= 7.9D-02, -2.2D-01, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.483469 2 C s 76 -6.144926 3 Cl s
16 -3.887042 1 C py 14 -3.171258 1 C s
43 2.991455 2 C py 37 2.560481 2 C s
93 -2.298020 4 H s 74 1.868894 3 Cl py
121 1.843487 5 Cl s 17 1.627057 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.666362D-01
MO Center= -1.2D-01, 1.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.249696 5 Cl pz 75 -1.072015 3 Cl pz
124 -0.819696 5 Cl pz 118 0.624774 5 Cl px
79 0.620417 3 Cl pz 117 -0.576400 5 Cl pz
73 -0.535143 3 Cl px 72 0.480264 3 Cl pz
122 -0.407585 5 Cl px 119 0.334501 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.928667D-01
MO Center= -1.3D-01, 2.2D-01, 2.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.917265 1 C s 41 -7.848278 2 C s
76 -7.746151 3 Cl s 42 6.093390 2 C px
16 -4.561949 1 C py 15 4.183274 1 C px
121 4.198968 5 Cl s 44 -4.005850 2 C pz
43 3.567358 2 C py 93 -2.237137 4 H s
Vector 61 Occ=0.000000D+00 E= 4.996546D-01
MO Center= -3.5D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.149663 1 C pz 17 -0.966527 1 C pz
124 0.633165 5 Cl pz 11 0.588895 1 C px
9 -0.577611 1 C pz 15 -0.539923 1 C px
120 -0.510436 5 Cl pz 75 -0.474235 3 Cl pz
79 0.393117 3 Cl pz 40 0.374355 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.116098D-01
MO Center= -6.8D-01, -1.1D+00, 6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.670184 1 C py 121 -8.582939 5 Cl s
14 -7.686639 1 C s 76 6.284320 3 Cl s
43 -5.594715 2 C py 92 5.529433 4 H s
42 -3.984897 2 C px 93 3.871654 4 H s
44 3.496839 2 C pz 41 2.983073 2 C s
Vector 63 Occ=0.000000D+00 E= 5.640024D-01
MO Center= 3.9D-01, -7.3D-01, 3.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.708314 3 Cl s 14 -7.424997 1 C s
10 -6.161590 1 C s 38 -5.620984 2 C px
37 5.179401 2 C s 11 -5.123154 1 C px
42 -4.558783 2 C px 43 -3.345148 2 C py
44 3.173683 2 C pz 41 3.071097 2 C s
Vector 64 Occ=0.000000D+00 E= 5.839176D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.853715 2 C pz 44 -1.716627 2 C pz
17 1.230973 1 C pz 79 0.989089 3 Cl pz
42 -0.949756 2 C px 38 0.913249 2 C px
75 -0.879038 3 Cl pz 13 -0.866781 1 C pz
36 -0.635736 2 C pz 15 0.630553 1 C px
Vector 65 Occ=0.000000D+00 E= 5.853462D-01
MO Center= 4.8D-01, -1.0D+00, 2.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.389656 2 C s 14 -9.428784 1 C s
76 -8.191349 3 Cl s 121 8.129722 5 Cl s
16 -5.433836 1 C py 43 3.305783 2 C py
12 -3.020300 1 C py 39 2.439480 2 C py
92 -2.393772 4 H s 93 -1.962884 4 H s
Vector 66 Occ=0.000000D+00 E= 5.983226D-01
MO Center= -5.7D-01, -1.1D+00, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.577667 2 C s 10 4.431477 1 C s
14 4.300085 1 C s 42 2.725388 2 C px
76 -2.727114 3 Cl s 92 -2.569668 4 H s
93 1.952459 4 H s 44 -1.847787 2 C pz
37 1.825360 2 C s 43 1.796000 2 C py
Vector 67 Occ=0.000000D+00 E= 6.496402D-01
MO Center= -1.5D-01, -5.6D-01, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.727698 2 C s 13 1.292406 1 C pz
14 -1.228124 1 C s 40 -1.029233 2 C pz
76 -0.993846 3 Cl s 11 0.955586 1 C px
16 -0.752413 1 C py 120 -0.701830 5 Cl pz
17 -0.688947 1 C pz 121 0.686276 5 Cl s
Vector 68 Occ=0.000000D+00 E= 6.508334D-01
MO Center= 1.1D-01, -3.4D-01, 3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.001131 2 C s 14 -4.856566 1 C s
76 -4.240481 3 Cl s 121 2.781359 5 Cl s
10 2.703678 1 C s 38 2.233886 2 C px
16 -2.047131 1 C py 43 1.725513 2 C py
37 -1.323022 2 C s 40 -1.207368 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.970839D-01
MO Center= -9.0D-01, -2.7D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.594228 5 Cl s 16 -5.391472 1 C py
76 -4.896635 3 Cl s 15 4.043956 1 C px
43 3.620335 2 C py 10 2.901604 1 C s
42 2.545827 2 C px 41 -2.416641 2 C s
44 -2.248015 2 C pz 92 -1.958024 4 H s
Vector 70 Occ=0.000000D+00 E= 7.361299D-01
MO Center= 1.7D-01, -5.6D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.899213 2 C s 14 -10.040029 1 C s
76 -9.253728 3 Cl s 43 3.237947 2 C py
121 3.208565 5 Cl s 12 -2.445765 1 C py
91 -1.984031 4 H s 10 1.882979 1 C s
77 1.501229 3 Cl px 16 -1.286950 1 C py
Vector 71 Occ=0.000000D+00 E= 7.594621D-01
MO Center= 2.0D-01, -4.9D-01, 3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.369868 1 C s 41 -14.302288 2 C s
10 -8.739350 1 C s 37 8.724326 2 C s
42 6.591830 2 C px 76 -5.453990 3 Cl s
15 4.825776 1 C px 38 -4.556822 2 C px
44 -3.933096 2 C pz 11 -3.605401 1 C px
Vector 72 Occ=0.000000D+00 E= 7.973705D-01
MO Center= 5.9D-02, -6.9D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.097503 2 C s 14 -19.106570 1 C s
10 8.375114 1 C s 15 -6.560096 1 C px
37 -6.204780 2 C s 42 -5.846683 2 C px
121 -3.811915 5 Cl s 44 3.299924 2 C pz
17 2.889643 1 C pz 38 2.774443 2 C px
Vector 73 Occ=0.000000D+00 E= 8.346381D-01
MO Center= -1.3D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.779806 1 C s 41 -18.441130 2 C s
37 10.011236 2 C s 10 -7.479831 1 C s
42 4.657658 2 C px 15 4.241653 1 C px
11 -3.666813 1 C px 121 -3.014338 5 Cl s
17 -2.861217 1 C pz 16 2.679055 1 C py
Vector 74 Occ=0.000000D+00 E= 8.509352D-01
MO Center= 1.4D-01, -8.1D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.200369 2 C pz 13 -0.757594 1 C pz
75 -0.756201 3 Cl pz 99 0.620131 4 H pz
14 0.599644 1 C s 41 -0.567667 2 C s
44 -0.557830 2 C pz 11 -0.527821 1 C px
38 0.500160 2 C px 87 -0.437728 3 Cl d 0
Vector 75 Occ=0.000000D+00 E= 8.889231D-01
MO Center= -5.8D-01, -8.5D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.300942 1 C pz 99 -0.761412 4 H pz
40 -0.671416 2 C pz 11 0.649031 1 C px
120 -0.613320 5 Cl pz 131 0.423195 5 Cl d -1
53 -0.416212 2 C d 1 17 -0.405811 1 C pz
97 -0.381427 4 H px 12 0.345840 1 C py
Vector 76 Occ=0.000000D+00 E= 9.899786D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.853037 5 Cl s 76 -3.214896 3 Cl s
37 -2.859838 2 C s 11 2.366357 1 C px
14 -2.025165 1 C s 10 1.925844 1 C s
16 -1.931108 1 C py 60 1.474874 3 Cl s
42 1.359897 2 C px 12 -1.322983 1 C py
Vector 77 Occ=0.000000D+00 E= 1.082269D+00
MO Center= 1.1D+00, -3.6D-02, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.613129 3 Cl s 60 -5.038081 3 Cl s
14 -5.011810 1 C s 37 3.622284 2 C s
42 -2.982650 2 C px 43 -2.828424 2 C py
59 2.562079 3 Cl s 16 2.299347 1 C py
44 2.245271 2 C pz 41 -1.922038 2 C s
Vector 78 Occ=0.000000D+00 E= 1.137744D+00
MO Center= -3.7D-01, -9.4D-01, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.263453 1 C d 0 99 -0.983882 4 H pz
37 -0.937416 2 C s 13 -0.891315 1 C pz
24 -0.893233 1 C d -1 38 0.808653 2 C px
40 0.783552 2 C pz 105 0.687806 5 Cl s
41 0.684238 2 C s 23 -0.666016 1 C d -2
Vector 79 Occ=0.000000D+00 E= 1.139620D+00
MO Center= -1.1D+00, -2.2D-01, 6.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.810296 2 C s 11 -5.562293 1 C px
105 -4.899524 5 Cl s 41 -4.773851 2 C s
121 4.230925 5 Cl s 10 -4.194094 1 C s
15 2.803911 1 C px 38 -2.425479 2 C px
12 2.126410 1 C py 104 2.125216 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.206605D+00
MO Center= 3.6D-01, -8.1D-01, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.254064 1 C s 14 -9.232507 1 C s
37 -6.953106 2 C s 41 6.638347 2 C s
38 6.156922 2 C px 11 4.319898 1 C px
60 -4.103917 3 Cl s 40 -3.380377 2 C pz
42 -2.772240 2 C px 13 -2.382931 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.215620D+00
MO Center= 1.7D-01, -8.0D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.362648 2 C d 0 40 0.894667 2 C pz
53 0.889385 2 C d 1 26 0.882592 1 C d 1
13 -0.828592 1 C pz 24 0.721921 1 C d -1
25 0.716562 1 C d 0 27 -0.703946 1 C d 2
11 -0.699029 1 C px 50 -0.694069 2 C d -2
Vector 82 Occ=0.000000D+00 E= 1.254891D+00
MO Center= -3.4D-01, -8.2D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.915671 2 C s 14 8.474470 1 C s
10 -7.681459 1 C s 41 -6.710975 2 C s
92 -3.222900 4 H s 12 -3.063981 1 C py
105 2.798590 5 Cl s 60 -2.780993 3 Cl s
38 -2.402425 2 C px 39 2.391588 2 C py
Vector 83 Occ=0.000000D+00 E= 1.329035D+00
MO Center= -4.7D-01, -7.3D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.633639 1 C s 105 -2.443332 5 Cl s
16 -2.184201 1 C py 37 2.026245 2 C s
121 1.835419 5 Cl s 33 -1.774480 2 C s
10 1.587337 1 C s 42 1.535895 2 C px
92 -1.528862 4 H s 38 -1.473013 2 C px
Vector 84 Occ=0.000000D+00 E= 1.432704D+00
MO Center= -7.1D-01, -1.2D+00, 6.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.057187 1 C s 91 -5.092382 4 H s
14 -5.043946 1 C s 41 3.329602 2 C s
92 -3.301224 4 H s 37 -3.245360 2 C s
121 3.185839 5 Cl s 98 -2.483395 4 H py
16 -2.285895 1 C py 12 -1.802164 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452260D+00
MO Center= 6.5D-02, -9.8D-01, 2.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.508334 2 C s 10 5.949514 1 C s
37 -5.928268 2 C s 14 -5.071963 1 C s
38 2.886137 2 C px 11 2.526263 1 C px
6 1.755270 1 C s 76 -1.705261 3 Cl s
40 -1.584061 2 C pz 54 -1.474736 2 C d 2
Vector 86 Occ=0.000000D+00 E= 1.695982D+00
MO Center= 2.8D-01, -9.0D-01, 9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.393556 1 C s 41 -9.946949 2 C s
37 9.509212 2 C s 10 -5.049406 1 C s
42 3.473292 2 C px 60 -3.363483 3 Cl s
23 3.236527 1 C d -2 15 2.828841 1 C px
50 2.809269 2 C d -2 91 -2.061048 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143686D+00
MO Center= 4.3D-01, 3.0D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.481753 3 Cl pz 69 1.361280 3 Cl pz
117 -1.061914 5 Cl pz 114 1.000137 5 Cl pz
75 0.862789 3 Cl pz 70 -0.742526 3 Cl px
67 0.680653 3 Cl px 120 0.593148 5 Cl pz
63 -0.533506 3 Cl pz 115 -0.531524 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.191837D+00
MO Center= 6.9D-01, 3.4D-01, -4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.087694 2 C s 37 -1.563703 2 C s
14 -1.529926 1 C s 71 -1.376670 3 Cl py
10 1.240137 1 C s 70 1.231893 3 Cl px
67 -1.162740 3 Cl px 68 1.140019 3 Cl py
38 0.879599 2 C px 73 -0.811815 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.202246D+00
MO Center= -4.7D-01, 4.5D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.518161 5 Cl pz 114 -1.372010 5 Cl pz
72 -1.126713 3 Cl pz 69 0.990186 3 Cl pz
120 -0.923594 5 Cl pz 115 0.753183 5 Cl px
75 0.687219 3 Cl pz 112 -0.680847 5 Cl px
70 -0.556898 3 Cl px 108 0.533838 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.223560D+00
MO Center= -9.6D-02, 3.6D-01, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.785249 1 C s 41 -1.559641 2 C s
76 -1.461347 3 Cl s 91 -1.239394 4 H s
15 1.200161 1 C px 42 1.132501 2 C px
115 -1.009924 5 Cl px 37 0.964476 2 C s
116 -0.901607 5 Cl py 121 0.882217 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.243224D+00
MO Center= 1.2D+00, 2.2D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.685015 3 Cl d -1 83 0.539950 3 Cl d 1
84 -0.473633 3 Cl d 2 86 -0.457633 3 Cl d -1
88 -0.356308 3 Cl d 1 89 0.313733 3 Cl d 2
127 -0.253361 5 Cl d 0 82 0.224057 3 Cl d 0
117 -0.180138 5 Cl pz 80 0.167245 3 Cl d -2
Vector 92 Occ=0.000000D+00 E= 2.254135D+00
MO Center= 1.7D-01, 3.2D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.886925 5 Cl py 113 -0.798847 5 Cl py
14 -0.750301 1 C s 42 -0.702737 2 C px
76 0.681443 3 Cl s 41 0.529546 2 C s
119 -0.528676 5 Cl py 70 0.504437 3 Cl px
82 0.489096 3 Cl d 0 91 0.459320 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276678D+00
MO Center= -1.2D+00, 4.1D-01, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.755311 5 Cl d 0 132 -0.501153 5 Cl d 0
125 -0.406956 5 Cl d -2 128 0.392208 5 Cl d 1
126 -0.366826 5 Cl d -1 130 0.270862 5 Cl d -2
133 -0.258581 5 Cl d 1 44 -0.247520 2 C pz
72 0.247001 3 Cl pz 131 0.246383 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303002D+00
MO Center= -6.6D-01, 3.1D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.926951 2 C s 14 6.393314 1 C s
15 1.505844 1 C px 42 1.378234 2 C px
37 1.093245 2 C s 71 1.014103 3 Cl py
17 -0.992106 1 C pz 16 0.881247 1 C py
116 -0.817023 5 Cl py 10 -0.801874 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313563D+00
MO Center= -2.8D-01, 4.2D-01, 2.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.905370 5 Cl s 41 1.854979 2 C s
16 1.392912 1 C py 115 1.167901 5 Cl px
71 -0.986067 3 Cl py 112 -0.977230 5 Cl px
76 -0.861106 3 Cl s 37 -0.788853 2 C s
68 0.687439 3 Cl py 118 -0.689540 5 Cl px
Vector 96 Occ=0.000000D+00 E= 2.369439D+00
MO Center= 3.8D-01, 2.9D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.624074 3 Cl d 0 87 -0.552428 3 Cl d 0
126 -0.461840 5 Cl d -1 81 -0.396969 3 Cl d -1
131 0.371417 5 Cl d -1 80 -0.368309 3 Cl d -2
86 0.352024 3 Cl d -1 128 -0.338592 5 Cl d 1
85 0.326123 3 Cl d -2 129 0.307018 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417405D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647696 5 Cl d -1 131 -0.586488 5 Cl d -1
82 0.469377 3 Cl d 0 87 -0.467376 3 Cl d 0
128 0.408210 5 Cl d 1 129 -0.387443 5 Cl d 2
133 -0.373806 5 Cl d 1 134 0.352970 5 Cl d 2
13 -0.325303 1 C pz 40 0.309823 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426777D+00
MO Center= 4.5D-01, 2.4D-01, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.745075 2 C s 14 -4.386932 1 C s
76 -4.002580 3 Cl s 121 3.427290 5 Cl s
37 -2.994330 2 C s 16 -2.241808 1 C py
10 1.955220 1 C s 43 1.925693 2 C py
71 -1.125194 3 Cl py 60 1.082302 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429994D+00
MO Center= 2.8D-01, 2.4D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.282657 3 Cl s 121 -2.887606 5 Cl s
16 2.442452 1 C py 43 -2.287086 2 C py
10 -1.924828 1 C s 42 -1.909032 2 C px
14 -1.664108 1 C s 37 1.603648 2 C s
44 1.564291 2 C pz 15 -1.219642 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456280D+00
MO Center= -5.9D-01, 2.0D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.979858 1 C s 37 -3.682353 2 C s
11 1.939817 1 C px 38 1.827263 2 C px
14 -1.764730 1 C s 91 -1.526415 4 H s
13 -0.945041 1 C pz 40 -0.833131 2 C pz
16 0.790840 1 C py 93 0.774880 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555611D+00
MO Center= -4.2D-01, -3.3D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.966030 1 C s 41 -3.694790 2 C s
91 2.108992 4 H s 12 1.869575 1 C py
60 -1.531444 3 Cl s 105 -1.407394 5 Cl s
37 1.296473 2 C s 71 0.898109 3 Cl py
121 -0.877044 5 Cl s 38 0.811420 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596407D+00
MO Center= 5.8D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.962523 1 C pz 36 0.954602 2 C pz
32 -0.796635 2 C pz 5 -0.784815 1 C pz
7 0.478273 1 C px 34 0.474371 2 C px
40 -0.470992 2 C pz 3 -0.395183 1 C px
30 -0.396546 2 C px 72 -0.348540 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.726073D+00
MO Center= -5.9D-01, -1.0D+00, 5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.244514 1 C s 41 -9.510192 2 C s
10 -6.499856 1 C s 91 4.173578 4 H s
42 2.073816 2 C px 37 1.816352 2 C s
15 1.555987 1 C px 105 1.441729 5 Cl s
98 1.324019 4 H py 38 -1.243262 2 C px
Vector 104 Occ=0.000000D+00 E= 2.744195D+00
MO Center= 3.7D-01, -1.3D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.518510 2 C s 14 4.216315 1 C s
60 -4.051655 3 Cl s 10 -3.967435 1 C s
41 -3.443300 2 C s 105 2.664496 5 Cl s
39 2.186476 2 C py 71 1.892617 3 Cl py
12 -1.840042 1 C py 116 -1.671038 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767416D+00
MO Center= -5.6D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.181552 1 C pz 36 -1.180951 2 C pz
5 -0.807266 1 C pz 32 0.802771 2 C pz
7 0.592259 1 C px 34 -0.590965 2 C px
17 0.498485 1 C pz 44 -0.492744 2 C pz
40 0.484995 2 C pz 13 -0.461886 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950105D+00
MO Center= -3.7D-02, -9.2D-01, 2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.016820 2 C s 41 -3.849800 2 C s
14 2.906451 1 C s 10 -2.505484 1 C s
91 -1.741835 4 H s 12 -1.337411 1 C py
11 -1.268214 1 C px 15 1.200814 1 C px
38 -1.085332 2 C px 35 1.076968 2 C py
Vector 107 Occ=0.000000D+00 E= 2.997548D+00
MO Center= 1.1D-01, -8.7D-01, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.395273 2 C s 14 -3.507868 1 C s
37 -2.600850 2 C s 10 2.184849 1 C s
15 -1.375600 1 C px 42 -1.047353 2 C px
11 0.999216 1 C px 35 -0.903631 2 C py
60 0.815419 3 Cl s 44 0.702395 2 C pz
Vector 108 Occ=0.000000D+00 E= 2.997887D+00
MO Center= 6.7D-02, -9.0D-01, 1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.435984 2 C s 14 -2.741472 1 C s
37 -2.049657 2 C s 10 1.723075 1 C s
15 -1.078553 1 C px 42 -0.928767 2 C px
11 0.821295 1 C px 35 -0.785035 2 C py
26 0.710318 1 C d 1 60 0.629083 3 Cl s
Vector 109 Occ=0.000000D+00 E= 3.121530D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.665333 1 C d -1 46 0.517067 2 C d -1
24 -0.410659 1 C d -1 47 -0.369299 2 C d 0
45 0.320895 2 C d -2 22 -0.301658 1 C d 2
18 0.277716 1 C d -2 21 0.270226 1 C d 1
13 -0.267168 1 C pz 96 -0.233680 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.135736D+00
MO Center= -2.0D-01, -8.4D-01, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.060198 2 C s 14 5.635474 1 C s
37 4.929384 2 C s 10 -3.695765 1 C s
91 1.775453 4 H s 60 -1.481183 3 Cl s
42 1.293243 2 C px 8 1.257101 1 C py
11 -1.234192 1 C px 15 1.159847 1 C px
Vector 111 Occ=0.000000D+00 E= 3.218275D+00
MO Center= -5.3D-01, -9.0D-01, 5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.230137 5 Cl s 8 -1.539049 1 C py
37 -1.476545 2 C s 11 1.412513 1 C px
116 -1.356903 5 Cl py 115 1.112201 5 Cl px
23 1.015034 1 C d -2 7 1.008589 1 C px
41 0.956165 2 C s 4 0.887829 1 C py
Vector 112 Occ=0.000000D+00 E= 3.289857D+00
MO Center= 2.5D-01, -8.5D-01, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.718674 1 C s 14 -2.874041 1 C s
91 -2.312275 4 H s 60 -2.096217 3 Cl s
41 2.005148 2 C s 34 1.359513 2 C px
8 -1.010375 1 C py 71 0.994130 3 Cl py
70 0.944293 3 Cl px 98 -0.946049 4 H py
Vector 113 Occ=0.000000D+00 E= 3.310517D+00
MO Center= 9.4D-02, -8.5D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.425516 1 C s 14 -3.392018 1 C s
37 -2.932281 2 C s 41 2.005901 2 C s
105 -1.123278 5 Cl s 34 1.111910 2 C px
11 0.956013 1 C px 92 0.952545 4 H s
16 0.859635 1 C py 42 -0.845469 2 C px
Vector 114 Occ=0.000000D+00 E= 3.332617D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.714420 2 C d -1 51 -0.580962 2 C d -1
24 0.576691 1 C d -1 19 -0.534063 1 C d -1
45 0.358336 2 C d -2 52 0.355330 2 C d 0
50 -0.345803 2 C d -2 40 -0.304807 2 C pz
9 -0.286373 1 C pz 18 -0.286298 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.393215D+00
MO Center= -2.8D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.902661 2 C s 10 -5.197804 1 C s
14 4.893317 1 C s 41 -4.451802 2 C s
38 -2.506338 2 C px 11 -1.966563 1 C px
7 -1.512187 1 C px 42 1.490388 2 C px
13 1.187235 1 C pz 40 1.153109 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.556802D+00
MO Center= 4.5D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.676292 2 C pz 13 0.672831 1 C pz
52 -0.633432 2 C d 0 47 0.612121 2 C d 0
48 0.506902 2 C d 1 53 -0.506546 2 C d 1
25 -0.497367 1 C d 0 20 0.492681 1 C d 0
21 0.484749 1 C d 1 26 -0.478794 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.563814D+00
MO Center= -1.2D-01, -8.5D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.921186 2 C s 14 -4.311149 1 C s
38 2.685339 2 C px 60 -2.513710 3 Cl s
11 2.474891 1 C px 37 -2.410991 2 C s
10 2.268984 1 C s 91 2.131751 4 H s
7 1.962209 1 C px 27 1.747686 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.733344D+00
MO Center= -5.7D-03, -9.4D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.370771 2 C s 14 -2.576592 1 C s
23 -1.939248 1 C d -2 121 1.817858 5 Cl s
76 -1.577255 3 Cl s 50 -1.456942 2 C d -2
16 -1.260541 1 C py 12 -1.230305 1 C py
39 1.169771 2 C py 37 -1.113867 2 C s
Vector 119 Occ=0.000000D+00 E= 3.844940D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018483 4 H pz 99 -0.852976 4 H pz
94 0.510507 4 H px 97 -0.427842 4 H px
13 0.351029 1 C pz 19 0.318660 1 C d -1
20 -0.307929 1 C d 0 24 -0.302349 1 C d -1
25 0.297176 1 C d 0 95 0.273954 4 H py
Vector 120 Occ=0.000000D+00 E= 3.951786D+00
MO Center= -8.8D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.326510 1 C s 37 -2.844307 2 C s
11 2.560226 1 C px 38 1.901067 2 C px
121 1.200164 5 Cl s 40 -1.082661 2 C pz
97 -1.057627 4 H px 13 -1.046443 1 C pz
94 1.046563 4 H px 12 -0.882318 1 C py
Vector 121 Occ=0.000000D+00 E= 4.362256D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.709054 1 C s 37 -1.356201 2 C s
7 -1.338524 1 C px 91 -1.319978 4 H s
34 -1.262478 2 C px 76 -1.103375 3 Cl s
60 1.068905 3 Cl s 121 1.022340 5 Cl s
92 -0.914350 4 H s 105 -0.894297 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.800328D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.925962 1 C s 41 1.558559 2 C s
92 -1.362270 4 H s 14 -1.289455 1 C s
16 -1.262983 1 C py 7 1.236034 1 C px
34 1.134375 2 C px 60 -1.053566 3 Cl s
8 0.970898 1 C py 121 0.961396 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.584185D+00
MO Center= 2.4D-01, 3.4D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548164 1 C s 58 2.440160 3 Cl s
103 2.067756 5 Cl s 57 -2.039783 3 Cl s
76 -1.965646 3 Cl s 102 -1.732740 5 Cl s
59 -1.589708 3 Cl s 60 1.395566 3 Cl s
104 -1.347795 5 Cl s 121 -1.275557 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.685445D+00
MO Center= -2.8D-01, 3.7D-01, 3.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.490682 3 Cl s 103 2.461076 5 Cl s
58 -2.102561 3 Cl s 121 -2.068385 5 Cl s
102 -2.045617 5 Cl s 57 1.742427 3 Cl s
104 -1.629147 5 Cl s 14 -1.527554 1 C s
59 1.393077 3 Cl s 42 -1.359579 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316795D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668957 2 C s 28 -1.545848 2 C s
14 1.458694 1 C s 2 1.407809 1 C s
1 -1.304102 1 C s 41 -1.209301 2 C s
42 0.565743 2 C px 91 0.531479 4 H s
33 -0.525353 2 C s 37 0.460442 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376999D+01
MO Center= -7.7D-02, -8.9D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718813 1 C s 1 -1.555477 1 C s
29 -1.449502 2 C s 28 1.311999 2 C s
6 -0.672986 1 C s 33 0.549791 2 C s
10 -0.490982 1 C s 14 -0.445104 1 C s
34 -0.435468 2 C px 7 -0.383282 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558178D+01
MO Center= -1.8D-02, 3.6D-01, -8.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.117503 3 Cl pz 111 2.114808 5 Cl pz
63 2.096989 3 Cl pz 108 2.093567 5 Cl pz
69 -1.489514 3 Cl pz 114 -1.482928 5 Cl pz
64 1.057980 3 Cl px 109 1.057584 5 Cl px
61 1.047733 3 Cl px 106 1.046964 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569284D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.173596 3 Cl py 62 2.154967 3 Cl py
64 -1.990414 3 Cl px 61 -1.973008 3 Cl px
68 -1.546385 3 Cl py 67 1.408775 3 Cl px
109 1.209589 5 Cl px 106 1.198523 5 Cl px
110 1.061132 5 Cl py 107 1.051552 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569612D+01
MO Center= -1.3D-02, 3.6D-01, -8.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.162063 5 Cl pz 66 2.142329 3 Cl pz
108 -2.142645 5 Cl pz 63 2.123846 3 Cl pz
114 1.529869 5 Cl pz 69 -1.520680 3 Cl pz
109 -0.997898 5 Cl px 106 -0.988945 5 Cl px
64 0.959371 3 Cl px 61 0.951106 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584848D+01
MO Center= -7.7D-01, 4.2D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.599669 1 C s 41 -2.365997 2 C s
109 -1.894149 5 Cl px 106 -1.879833 5 Cl px
110 -1.786725 5 Cl py 107 -1.773377 5 Cl py
111 1.427633 5 Cl pz 108 1.416885 5 Cl pz
65 1.349808 3 Cl py 112 1.356415 5 Cl px
Vector 131 Occ=0.000000D+00 E= 2.664845D+01
MO Center= -3.7D-01, 3.6D-01, 8.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.134840 5 Cl py 110 2.134512 5 Cl py
106 -1.725673 5 Cl px 109 -1.725668 5 Cl px
113 -1.636536 5 Cl py 62 1.393185 3 Cl py
65 1.391994 3 Cl py 61 1.350846 3 Cl px
64 1.350096 3 Cl px 112 1.319616 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718963D+01
MO Center= 3.3D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.950288 2 C s 14 -2.608672 1 C s
37 -2.545208 2 C s 60 1.966743 3 Cl s
10 1.950791 1 C s 61 -1.777584 3 Cl px
64 -1.767691 3 Cl px 62 -1.732630 3 Cl py
65 -1.722849 3 Cl py 107 1.702958 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148811D+02
MO Center= 2.3D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.459511 3 Cl s 101 1.245840 5 Cl s
55 -1.173014 3 Cl s 57 -1.109465 3 Cl s
100 -1.001451 5 Cl s 102 -0.945839 5 Cl s
58 0.760480 3 Cl s 103 0.646705 5 Cl s
14 0.561607 1 C s 76 -0.443542 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149913D+02
MO Center= -2.7D-01, 3.8D-01, 3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.460136 5 Cl s 56 -1.246934 3 Cl s
100 -1.173148 5 Cl s 102 -1.112733 5 Cl s
55 1.001684 3 Cl s 57 0.951496 3 Cl s
103 0.766845 5 Cl s 58 -0.657507 3 Cl s
76 0.577893 3 Cl s 121 -0.482080 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.994 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.987 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.997 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.992 0.998 0.981 0.997 0.996 0.874 0.875 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.990 0.994 0.987 0.997 0.993 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.981 0.819 0.823 0.996 0.956 0.993 0.988 0.985 0.986
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.996 0.992 0.995 0.998 0.997 0.997 0.998 0.996 0.995 0.995
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.999 0.996 0.994 0.946 0.944 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.969 0.969 1.000 1.000 0.998 0.999 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 110 109
overlap 0.998 0.998 0.925 0.927 0.998 0.967 0.797 0.812 0.984 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.980 0.854 0.848 0.988 0.991 0.997 0.994 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
center of mass
--------------
x = -0.03310304 y = 0.02878782 z = 0.00823946
moments of inertia (a.u.)
------------------
279.089758362679 52.631828721020 322.283319181615
52.631828721020 835.976549823280 4.972698444693
322.283319181615 4.972698444693 790.621986855112
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.166423 0.580641 2.033781 -2.447999
1 0 1 0 -0.214157 1.141237 -0.372498 -0.982895
1 0 0 1 -0.024302 -0.580524 -0.904072 1.460294
2 2 0 0 -27.102325 -181.036738 -175.775644 329.710057
2 1 1 0 1.306814 13.306756 10.445275 -22.445217
2 1 0 1 -0.916011 79.603993 78.084156 -158.604160
2 0 2 0 -25.910757 -47.773860 -41.939576 63.802680
2 0 1 1 -1.280832 2.262275 2.321472 -5.864580
2 0 0 2 -27.437018 -54.811818 -53.378348 80.753148
Line search:
step= 1.00 grad=-5.2D-05 hess= 1.5D-05 energy= -996.686338 mode=downhill
new step= 1.68 predicted energy= -996.686345
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 C 6.0000 -0.56373061 -0.90954853 0.52539373
2 C 6.0000 0.60796188 -0.88372927 -0.06897140
3 Cl 17.0000 1.58437496 0.21355442 -0.84828966
4 H 1.0000 -0.97037119 -1.81289780 0.97210009
5 Cl 17.0000 -1.61881142 0.49511948 0.67535660
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 170.3097465038
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.4385088370 -0.9923108493 1.4565479027
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 173.7
Time prior to 1st pass: 173.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863368217 -1.17D+03 1.27D-04 1.34D-05 176.2
1.31D-04 1.25D-05
d= 0,ls=0.0,diis 2 -996.6863441153 -7.29D-06 2.49D-05 1.58D-06 178.6
2.23D-05 1.35D-06
d= 0,ls=0.0,diis 3 -996.6863430590 1.06D-06 1.76D-05 3.53D-06 181.1
1.62D-05 3.29D-06
d= 0,ls=0.0,diis 4 -996.6863447271 -1.67D-06 6.78D-06 2.67D-07 183.5
6.68D-06 2.28D-07
d= 0,ls=0.0,diis 5 -996.6863448557 -1.29D-07 1.90D-06 2.24D-08 186.1
1.68D-06 2.33D-08
Total DFT energy = -996.686344855679
One electron energy = -1711.542370526832
Coulomb energy = 611.672805103799
Exchange-Corr. energy = -67.126525936468
Nuclear repulsion energy = 170.309746503822
Numeric. integr. density = 46.999998147654
Total iterative time = 12.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007471D+02
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007081D+02
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.975652D+00
MO Center= 6.1D-01, -8.8D-01, -6.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562924 2 C s 29 0.462405 2 C s
14 -0.036974 1 C s 41 0.030832 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958605D+00
MO Center= -5.6D-01, -9.1D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563234 1 C s 2 0.462081 1 C s
Vector 5 Occ=1.000000D+00 E=-9.239003D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609819 3 Cl s 57 0.496362 3 Cl s
56 -0.326385 3 Cl s 55 -0.121767 3 Cl s
59 0.063205 3 Cl s 76 0.052062 3 Cl s
14 -0.041892 1 C s 60 -0.029932 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200357D+00
MO Center= -1.6D+00, 4.9D-01, 6.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609977 5 Cl s 102 0.496288 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063063 5 Cl s 121 0.040104 5 Cl s
105 -0.030002 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065726D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.898916 3 Cl py 61 0.633266 3 Cl px
63 -0.554937 3 Cl pz 65 0.242514 3 Cl py
64 0.170851 3 Cl px 66 -0.149716 3 Cl pz
68 0.039913 3 Cl py 67 0.028091 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055740D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.913371 3 Cl px 62 -0.791318 3 Cl py
64 0.246342 3 Cl px 63 -0.239499 3 Cl pz
65 -0.213420 3 Cl py 66 -0.064596 3 Cl pz
67 0.040247 3 Cl px 68 -0.034884 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.054057D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.073503 3 Cl pz 61 0.531346 3 Cl px
62 0.288396 3 Cl py 66 0.289517 3 Cl pz
64 0.143300 3 Cl px 65 0.077778 3 Cl py
69 0.047235 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028162D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.957120 5 Cl py 106 -0.764967 5 Cl px
110 0.258221 5 Cl py 109 -0.206380 5 Cl px
108 0.125439 5 Cl pz 113 0.042585 5 Cl py
112 -0.034031 5 Cl px 111 0.033842 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015847D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071781 5 Cl pz 106 0.535309 5 Cl px
111 0.289055 5 Cl pz 107 0.287373 5 Cl py
109 0.144371 5 Cl px 110 0.077503 5 Cl py
114 0.047200 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015290D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.803621 5 Cl px 107 0.720187 5 Cl py
108 -0.594476 5 Cl pz 109 0.216733 5 Cl px
110 0.194231 5 Cl py 111 -0.160327 5 Cl pz
112 0.035362 5 Cl px 113 0.031703 5 Cl py
114 -0.026162 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.521301D-01
MO Center= 1.0D+00, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.492962 3 Cl s 60 0.441486 3 Cl s
58 -0.324808 3 Cl s 14 0.286621 1 C s
33 0.252007 2 C s 76 -0.217826 3 Cl s
57 -0.175023 3 Cl s 6 0.134930 1 C s
104 0.129046 5 Cl s 42 0.128064 2 C px
Vector 14 Occ=1.000000D+00 E=-8.009126D-01
MO Center= -9.0D-01, 6.2D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485760 5 Cl s 105 0.448996 5 Cl s
103 -0.322186 5 Cl s 59 -0.233449 3 Cl s
6 0.225997 1 C s 60 -0.202909 3 Cl s
102 -0.174494 5 Cl s 58 0.151831 3 Cl s
121 -0.150319 5 Cl s 41 0.134085 2 C s
Vector 15 Occ=1.000000D+00 E=-6.835838D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.318961 5 Cl s 105 -0.313720 5 Cl s
6 0.300154 1 C s 33 0.300013 2 C s
59 -0.220230 3 Cl s 60 -0.215986 3 Cl s
103 0.206691 5 Cl s 10 0.169284 1 C s
37 0.169725 2 C s 58 0.140722 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.258221D-01
MO Center= 2.8D-01, -4.1D-01, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.276119 3 Cl s 41 -0.267914 2 C s
33 0.266375 2 C s 14 0.231520 1 C s
37 0.223433 2 C s 59 -0.222466 3 Cl s
6 -0.218771 1 C s 10 -0.183019 1 C s
71 -0.173962 3 Cl py 91 -0.161045 4 H s
Vector 17 Occ=1.000000D+00 E=-4.519709D-01
MO Center= 2.4D-01, -4.6D-01, 5.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.255658 3 Cl py 34 -0.204037 2 C px
7 0.187802 1 C px 62 -0.169737 3 Cl py
60 0.157933 3 Cl s 91 -0.155456 4 H s
116 0.144408 5 Cl py 30 -0.138235 2 C px
3 0.136042 1 C px 68 0.125875 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.338670D-01
MO Center= -8.2D-01, -2.4D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.320961 2 C s 14 -0.263615 1 C s
115 0.248255 5 Cl px 116 -0.235543 5 Cl py
8 0.222484 1 C py 105 -0.203661 5 Cl s
37 -0.171735 2 C s 106 -0.161727 5 Cl px
107 0.153706 5 Cl py 104 -0.151929 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.733997D-01
MO Center= 7.5D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.350580 3 Cl pz 63 -0.216352 3 Cl pz
36 0.188462 2 C pz 75 0.176635 3 Cl pz
70 0.174222 3 Cl px 69 0.159061 3 Cl pz
117 0.133817 5 Cl pz 9 0.132140 1 C pz
32 0.117204 2 C pz 40 0.113575 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.517192D-01
MO Center= 1.0D+00, -1.1D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.395856 1 C s 70 0.388123 3 Cl px
41 -0.384302 2 C s 71 -0.268348 3 Cl py
61 -0.242692 3 Cl px 73 0.210457 3 Cl px
67 0.181687 3 Cl px 37 0.176412 2 C s
62 0.163540 3 Cl py 74 -0.154030 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.212432D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378879 5 Cl pz 72 -0.263761 3 Cl pz
108 -0.233887 5 Cl pz 120 0.215920 5 Cl pz
115 0.189929 5 Cl px 114 0.172677 5 Cl pz
63 0.162923 3 Cl pz 75 -0.153983 3 Cl pz
70 -0.130750 3 Cl px 9 0.128381 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.874568D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.481638 2 C s 14 0.457351 1 C s
115 0.351467 5 Cl px 116 0.336395 5 Cl py
117 -0.266873 5 Cl pz 118 0.228086 5 Cl px
106 -0.215636 5 Cl px 119 0.211615 5 Cl py
107 -0.210265 5 Cl py 120 -0.171364 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.385329D-01
MO Center= -1.3D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.286424 5 Cl pz 72 0.239662 3 Cl pz
36 -0.209779 2 C pz 120 0.198709 5 Cl pz
9 -0.187711 1 C pz 40 -0.178106 2 C pz
75 0.174130 3 Cl pz 108 -0.173065 5 Cl pz
13 -0.152401 1 C pz 115 0.144759 5 Cl px
Vector 24 Occ=1.000000D+00 E=-2.287431D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304460 3 Cl py 37 -0.292799 2 C s
35 0.285220 2 C py 39 0.248697 2 C py
74 -0.230460 3 Cl py 31 0.185073 2 C py
62 0.182636 3 Cl py 34 -0.171565 2 C px
33 -0.169377 2 C s 115 -0.163915 5 Cl px
Vector 25 Occ=0.000000D+00 E=-5.622698D-02
MO Center= 6.6D-03, -6.8D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.450077 1 C pz 44 -0.433856 2 C pz
40 -0.400468 2 C pz 13 0.394211 1 C pz
36 -0.271225 2 C pz 9 0.263741 1 C pz
15 0.220477 1 C px 42 -0.211508 2 C px
38 -0.197817 2 C px 11 0.195376 1 C px
Vector 26 Occ=0.000000D+00 E=-3.897461D-02
MO Center= 4.2D-01, 1.7D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.402164 2 C s 76 -1.829387 3 Cl s
121 -1.043385 5 Cl s 37 0.576956 2 C s
78 0.537482 3 Cl py 14 0.513306 1 C s
77 0.462774 3 Cl px 43 0.453322 2 C py
16 0.427158 1 C py 15 -0.423223 1 C px
Vector 27 Occ=0.000000D+00 E=-1.456374D-02
MO Center= -9.0D-01, -1.7D+00, 8.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.438798 4 H s 14 -1.514975 1 C s
10 -0.813417 1 C s 15 0.800256 1 C px
121 0.721360 5 Cl s 76 -0.665191 3 Cl s
16 0.568317 1 C py 17 -0.554774 1 C pz
92 0.555494 4 H s 123 -0.378369 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.411778D-03
MO Center= -6.1D-02, 4.5D-02, 1.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.613572 1 C s 41 -7.679875 2 C s
121 -3.091508 5 Cl s 16 2.377011 1 C py
76 1.798534 3 Cl s 42 1.571234 2 C px
43 -1.359122 2 C py 93 1.343570 4 H s
17 -1.085851 1 C pz 123 0.985646 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.976961D-02
MO Center= 8.9D-01, -9.4D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.523593 1 C s 76 -4.611593 3 Cl s
42 3.129293 2 C px 43 2.411622 2 C py
121 2.404174 5 Cl s 16 -2.362033 1 C py
44 -2.209889 2 C pz 93 -1.908865 4 H s
15 1.647911 1 C px 78 1.301485 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.231648D-02
MO Center= -2.1D-01, -6.3D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.761027 2 C s 14 -6.113569 1 C s
15 -3.299766 1 C px 42 -2.160980 2 C px
17 1.632637 1 C pz 121 -1.339476 5 Cl s
93 -1.128633 4 H s 44 0.899100 2 C pz
123 0.874049 5 Cl py 76 -0.709134 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.688405D-02
MO Center= 1.9D-01, -3.0D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.512716 3 Cl pz 17 0.357105 1 C pz
124 0.335982 5 Cl pz 75 -0.265925 3 Cl pz
77 0.261413 3 Cl px 44 0.225413 2 C pz
120 -0.216095 5 Cl pz 15 0.175222 1 C px
122 0.170121 5 Cl px 13 -0.158529 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.137609D-02
MO Center= 1.2D-01, 8.4D-02, -8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.166643 2 C s 14 -2.011517 1 C s
121 -1.336035 5 Cl s 15 -1.134804 1 C px
42 -1.122856 2 C px 16 1.109347 1 C py
78 -1.004303 3 Cl py 77 0.871034 3 Cl px
122 -0.698808 5 Cl px 76 -0.560706 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.767766D-02
MO Center= 6.2D-02, 6.7D-02, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.638212 1 C s 76 -2.157111 3 Cl s
93 -2.089292 4 H s 16 -1.350202 1 C py
43 1.334017 2 C py 42 1.286225 2 C px
41 -1.105129 2 C s 44 -0.992367 2 C pz
92 -0.843951 4 H s 77 -0.646854 3 Cl px
Vector 34 Occ=0.000000D+00 E= 7.791218D-02
MO Center= 2.5D-01, -7.6D-02, -9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.032391 3 Cl pz 17 -0.766909 1 C pz
124 -0.561168 5 Cl pz 77 0.534036 3 Cl px
15 -0.375040 1 C px 75 -0.364026 3 Cl pz
44 0.326485 2 C pz 122 -0.305520 5 Cl px
78 0.278755 3 Cl py 120 0.279529 5 Cl pz
Vector 35 Occ=0.000000D+00 E= 8.274019D-02
MO Center= -7.1D-01, -2.9D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.994062 2 C s 14 -9.184480 1 C s
76 -5.082640 3 Cl s 43 3.589670 2 C py
16 -2.285163 1 C py 121 1.638645 5 Cl s
123 -1.260399 5 Cl py 93 1.204156 4 H s
10 1.172329 1 C s 17 1.027953 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.910825D-02
MO Center= -5.3D-01, -2.3D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.377393 5 Cl pz 44 -0.962344 2 C pz
79 0.901853 3 Cl pz 17 -0.796933 1 C pz
122 0.680607 5 Cl px 77 0.447606 3 Cl px
42 -0.442258 2 C px 120 -0.398653 5 Cl pz
123 0.362103 5 Cl py 15 -0.356748 1 C px
Vector 37 Occ=0.000000D+00 E= 9.805871D-02
MO Center= -8.5D-02, -8.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.878185 1 C s 41 -10.234831 2 C s
15 4.494699 1 C px 16 3.426682 1 C py
121 -3.442595 5 Cl s 93 3.403059 4 H s
17 -3.159771 1 C pz 122 -1.527925 5 Cl px
77 0.932044 3 Cl px 76 -0.847333 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.092223D-01
MO Center= -3.0D-01, 2.4D-01, 8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.243361 1 C s 41 -5.681090 2 C s
42 3.212847 2 C px 15 2.629676 1 C px
121 2.147779 5 Cl s 123 -1.689480 5 Cl py
78 1.672460 3 Cl py 44 -1.539177 2 C pz
93 -1.375695 4 H s 77 -1.260760 3 Cl px
Vector 39 Occ=0.000000D+00 E= 1.129962D-01
MO Center= -2.9D-01, -1.4D+00, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.300006 2 C s 16 -8.353136 1 C py
14 -7.204590 1 C s 121 6.337339 5 Cl s
43 6.232537 2 C py 76 -5.611975 3 Cl s
93 -4.979179 4 H s 17 1.986138 1 C pz
42 -1.132995 2 C px 44 -1.101814 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311996D-01
MO Center= 1.0D-01, -6.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.804655 2 C pz 17 3.500794 1 C pz
42 -1.882016 2 C px 79 1.806359 3 Cl pz
15 1.731946 1 C px 124 -1.433824 5 Cl pz
43 -1.005635 2 C py 16 0.909938 1 C py
77 0.901604 3 Cl px 122 -0.714764 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.363708D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.741591 2 C s 93 -6.834787 4 H s
15 -6.030173 1 C px 14 -4.151631 1 C s
17 3.602198 1 C pz 42 -2.990917 2 C px
16 -2.174341 1 C py 44 1.845895 2 C pz
92 -1.280013 4 H s 43 -1.265152 2 C py
Vector 42 Occ=0.000000D+00 E= 1.545583D-01
MO Center= 3.3D-01, -5.2D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.532680 1 C s 76 -15.717983 3 Cl s
42 12.240834 2 C px 41 -11.780741 2 C s
44 -7.669439 2 C pz 121 -6.327917 5 Cl s
43 5.870636 2 C py 15 3.497232 1 C px
78 3.237618 3 Cl py 123 2.170941 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.665385D-01
MO Center= -5.3D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -69.089559 2 C s 14 64.753695 1 C s
15 16.878784 1 C px 42 16.440712 2 C px
17 -8.643650 1 C pz 44 -8.243121 2 C pz
76 2.454260 3 Cl s 77 -1.967558 3 Cl px
93 1.159466 4 H s 122 -1.066283 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.126643D-01
MO Center= 1.6D-01, -1.2D-02, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.905580 3 Cl s 121 -20.933231 5 Cl s
41 -18.250173 2 C s 43 -13.823954 2 C py
16 12.818737 1 C py 14 10.522540 1 C s
42 -8.497272 2 C px 44 7.934236 2 C pz
15 -7.381871 1 C px 123 4.669581 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.220084D-01
MO Center= -5.2D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.598713 2 C s 14 24.245451 1 C s
121 14.270441 5 Cl s 16 -13.310965 1 C py
42 9.806915 2 C px 15 9.117480 1 C px
43 6.861172 2 C py 44 -6.759400 2 C pz
93 -5.813416 4 H s 76 -4.812289 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.697685D-01
MO Center= 2.8D-02, -3.1D-01, 7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -36.070008 2 C s 14 34.911627 1 C s
15 9.057131 1 C px 42 8.575620 2 C px
17 -5.820649 1 C pz 10 -5.447170 1 C s
16 4.765283 1 C py 37 4.479195 2 C s
121 -4.369660 5 Cl s 44 -3.756092 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.292007D-01
MO Center= 2.2D-01, -5.3D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.321703 3 Cl d 0 88 0.315381 3 Cl d 1
41 0.309403 2 C s 133 -0.243200 5 Cl d 1
51 0.225659 2 C d -1 89 -0.216422 3 Cl d 2
75 -0.209821 3 Cl pz 134 0.196016 5 Cl d 2
14 -0.194980 1 C s 131 -0.191380 5 Cl d -1
Vector 48 Occ=0.000000D+00 E= 3.308317D-01
MO Center= 1.5D-01, -2.0D-01, -1.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.819168 1 C s 76 -4.648547 3 Cl s
42 4.523232 2 C px 16 -4.437270 1 C py
93 -3.584246 4 H s 41 -3.278941 2 C s
44 -3.064211 2 C pz 43 2.985809 2 C py
92 -2.311857 4 H s 78 1.365695 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.533316D-01
MO Center= 8.2D-01, 1.9D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.544382 3 Cl d -1 79 0.503107 3 Cl pz
75 -0.449162 3 Cl pz 44 -0.389598 2 C pz
124 0.284263 5 Cl pz 120 -0.282467 5 Cl pz
131 -0.255037 5 Cl d -1 77 0.252419 3 Cl px
89 0.244377 3 Cl d 2 73 -0.229928 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.578640D-01
MO Center= 2.2D-01, 2.1D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.591757 2 C s 14 -2.773652 1 C s
42 -1.635769 2 C px 16 -1.373397 1 C py
77 1.244660 3 Cl px 73 -1.112437 3 Cl px
118 1.085521 5 Cl px 37 -1.045786 2 C s
43 0.964883 2 C py 92 -0.939777 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744397D-01
MO Center= 5.8D-01, 2.8D-01, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.149362 2 C s 76 -5.053056 3 Cl s
14 -2.991912 1 C s 43 2.332106 2 C py
92 1.433183 4 H s 74 1.257097 3 Cl py
15 1.091381 1 C px 93 1.029101 4 H s
44 -0.907695 2 C pz 123 -0.906288 5 Cl py
Vector 52 Occ=0.000000D+00 E= 3.846163D-01
MO Center= -5.0D-02, 2.1D-01, -3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.862535 3 Cl pz 79 -0.714139 3 Cl pz
73 0.417796 3 Cl px 132 -0.375189 5 Cl d 0
120 -0.351748 5 Cl pz 77 -0.348975 3 Cl px
72 -0.331885 3 Cl pz 124 0.319144 5 Cl pz
133 -0.318426 5 Cl d 1 87 -0.300052 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.875110D-01
MO Center= 2.0D-02, 2.1D-01, -6.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.469598 1 C s 41 -6.918005 2 C s
121 -3.618375 5 Cl s 76 3.461415 3 Cl s
16 2.138917 1 C py 43 -2.052033 2 C py
37 1.839143 2 C s 11 -1.254361 1 C px
78 -1.133100 3 Cl py 119 1.022675 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.011917D-01
MO Center= -6.4D-01, 4.1D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.835934 3 Cl pz 79 0.834948 3 Cl pz
17 0.800393 1 C pz 44 -0.784740 2 C pz
124 -0.570883 5 Cl pz 42 -0.446669 2 C px
120 0.445032 5 Cl pz 73 -0.433360 3 Cl px
131 0.430643 5 Cl d -1 77 0.414760 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.040854D-01
MO Center= -7.3D-01, 5.1D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.719344 3 Cl s 10 3.355928 1 C s
121 -2.570361 5 Cl s 37 -2.428486 2 C s
119 2.182622 5 Cl py 43 -2.090438 2 C py
42 -1.883567 2 C px 15 -1.701132 1 C px
44 1.514524 2 C pz 92 -1.467704 4 H s
Vector 56 Occ=0.000000D+00 E= 4.182155D-01
MO Center= -4.0D-01, -1.6D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.803315 2 C s 73 1.258725 3 Cl px
76 -1.259559 3 Cl s 118 -1.125201 5 Cl px
92 -1.078123 4 H s 14 1.005696 1 C s
11 -0.987209 1 C px 10 -0.816466 1 C s
39 0.725834 2 C py 16 -0.697692 1 C py
Vector 57 Occ=0.000000D+00 E= 4.185968D-01
MO Center= -1.8D-01, 3.1D-01, 1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.352299 5 Cl pz 75 1.106770 3 Cl pz
124 -0.903665 5 Cl pz 118 0.700316 5 Cl px
117 -0.620928 5 Cl pz 79 -0.561983 3 Cl pz
72 -0.540753 3 Cl pz 73 0.520914 3 Cl px
122 -0.464004 5 Cl px 119 0.374002 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.521469D-01
MO Center= 6.4D-03, -2.4D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.600281 2 C s 76 -6.634371 3 Cl s
14 -4.780662 1 C s 16 -4.635048 1 C py
43 3.331014 2 C py 93 -2.790782 4 H s
121 2.556560 5 Cl s 37 2.028532 2 C s
17 2.014725 1 C pz 74 1.809548 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.644531D-01
MO Center= -2.7D-01, 1.4D-01, 9.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.336063 5 Cl pz 75 -0.995699 3 Cl pz
124 -0.881084 5 Cl pz 118 0.669440 5 Cl px
117 -0.614535 5 Cl pz 79 0.572427 3 Cl pz
73 -0.499067 3 Cl px 72 0.451825 3 Cl pz
122 -0.440573 5 Cl px 119 0.357802 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.841510D-01
MO Center= -1.9D-01, 1.9D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.490839 1 C s 76 -6.326028 3 Cl s
41 -5.140489 2 C s 42 4.803778 2 C px
16 -3.885858 1 C py 121 3.565700 5 Cl s
44 -3.150025 2 C pz 15 3.129943 1 C px
43 2.781143 2 C py 93 -2.198951 4 H s
Vector 61 Occ=0.000000D+00 E= 4.951418D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.014137 1 C pz 17 -0.816096 1 C pz
75 -0.589988 3 Cl pz 9 -0.541651 1 C pz
124 0.528756 5 Cl pz 40 0.518340 2 C pz
11 0.515464 1 C px 79 0.505166 3 Cl pz
15 -0.425225 1 C px 120 -0.392910 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.041132D-01
MO Center= -4.7D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.925972 1 C s 16 -8.186055 1 C py
121 7.813903 5 Cl s 76 -6.591071 3 Cl s
41 -5.879589 2 C s 43 5.684236 2 C py
92 -5.245326 4 H s 42 4.733165 2 C px
44 -3.895303 2 C pz 15 3.515241 1 C px
Vector 63 Occ=0.000000D+00 E= 5.414868D-01
MO Center= 6.1D-01, -1.1D+00, -6.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.234474 1 C s 41 -13.464335 2 C s
76 -4.749512 3 Cl s 42 4.684194 2 C px
10 4.362113 1 C s 15 4.271335 1 C px
38 4.162177 2 C px 92 2.820236 4 H s
17 -2.722707 1 C pz 44 -2.685504 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.680611D-01
MO Center= 6.0D-02, -5.3D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.588815 3 Cl s 41 -9.951828 2 C s
121 -8.721397 5 Cl s 16 5.369916 1 C py
14 5.056243 1 C s 43 -4.446847 2 C py
11 -4.299214 1 C px 10 -4.082650 1 C s
37 3.390245 2 C s 38 -3.258240 2 C px
Vector 65 Occ=0.000000D+00 E= 5.732031D-01
MO Center= 2.2D-01, -1.1D+00, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.818932 2 C pz 44 -1.791260 2 C pz
17 1.380336 1 C pz 13 -1.009901 1 C pz
79 0.974020 3 Cl pz 38 0.924056 2 C px
42 -0.914577 2 C px 75 -0.901251 3 Cl pz
15 0.669163 1 C px 36 -0.598627 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.936607D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.486253 3 Cl s 92 -3.279207 4 H s
10 3.237989 1 C s 37 2.972969 2 C s
42 2.891672 2 C px 14 2.492285 1 C s
41 -2.481707 2 C s 43 2.134607 2 C py
12 -2.047661 1 C py 44 -2.022906 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.340197D-01
MO Center= -1.7D-01, -5.4D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.286680 1 C pz 41 1.170705 2 C s
11 0.882203 1 C px 14 -0.856691 1 C s
17 -0.754495 1 C pz 120 -0.749115 5 Cl pz
40 -0.738521 2 C pz 44 0.596000 2 C pz
76 -0.592413 3 Cl s 15 -0.556480 1 C px
Vector 68 Occ=0.000000D+00 E= 6.360000D-01
MO Center= 1.5D-01, -2.6D-01, 2.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.529476 2 C s 14 -6.077066 1 C s
76 -4.516694 3 Cl s 10 3.553832 1 C s
38 2.499198 2 C px 121 2.212039 5 Cl s
37 -2.096746 2 C s 43 1.735707 2 C py
16 -1.644841 1 C py 40 -1.438003 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.887394D-01
MO Center= -8.0D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.488892 5 Cl s 16 -5.527283 1 C py
41 -4.915615 2 C s 15 4.332488 1 C px
76 -4.118426 3 Cl s 43 3.398062 2 C py
42 2.895272 2 C px 44 -2.364529 2 C pz
92 -2.211043 4 H s 37 1.918118 2 C s
Vector 70 Occ=0.000000D+00 E= 7.268744D-01
MO Center= 5.0D-02, -5.7D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.566666 2 C s 14 -11.087764 1 C s
76 -9.814526 3 Cl s 121 4.215029 5 Cl s
43 3.674835 2 C py 10 2.491311 1 C s
12 -2.439075 1 C py 91 -2.114525 4 H s
16 -1.937578 1 C py 77 1.529348 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.509798D-01
MO Center= 1.8D-01, -5.1D-01, 4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.632098 1 C s 41 -15.585733 2 C s
10 -9.530149 1 C s 37 9.226712 2 C s
42 6.875738 2 C px 76 -5.277597 3 Cl s
15 5.043926 1 C px 38 -4.809396 2 C px
44 -4.054966 2 C pz 11 -3.654318 1 C px
Vector 72 Occ=0.000000D+00 E= 7.779823D-01
MO Center= 7.7D-02, -6.1D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.986268 2 C s 14 19.616539 1 C s
10 -8.774088 1 C s 37 6.642513 2 C s
15 6.568268 1 C px 42 6.006028 2 C px
121 3.434825 5 Cl s 44 -3.383295 2 C pz
17 -2.953472 1 C pz 38 -2.943157 2 C px
Vector 73 Occ=0.000000D+00 E= 8.282568D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.643017 1 C s 41 -15.828487 2 C s
37 9.417615 2 C s 10 -6.791597 1 C s
42 4.091638 2 C px 15 3.585264 1 C px
11 -3.464405 1 C px 121 -3.240897 5 Cl s
16 2.738344 1 C py 17 -2.545419 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.449082D-01
MO Center= 1.7D-01, -8.3D-01, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.235878 2 C pz 13 -0.854010 1 C pz
75 -0.773335 3 Cl pz 99 0.651781 4 H pz
44 -0.563549 2 C pz 38 0.544099 2 C px
11 -0.541130 1 C px 79 0.451711 3 Cl pz
51 0.444856 2 C d -1 87 -0.446766 3 Cl d 0
Vector 75 Occ=0.000000D+00 E= 8.811169D-01
MO Center= -6.0D-01, -8.1D-01, 5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.330632 1 C pz 99 -0.709403 4 H pz
40 -0.680897 2 C pz 11 0.662756 1 C px
120 -0.646555 5 Cl pz 131 0.439603 5 Cl d -1
17 -0.430966 1 C pz 53 -0.431454 2 C d 1
52 -0.362037 2 C d 0 97 -0.355231 4 H px
Vector 76 Occ=0.000000D+00 E= 9.804419D-01
MO Center= -6.3D-01, -5.9D-01, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.914127 5 Cl s 76 -2.893934 3 Cl s
37 -2.416614 2 C s 11 2.197859 1 C px
16 -1.896685 1 C py 14 -1.881336 1 C s
12 -1.462663 1 C py 60 1.377719 3 Cl s
10 1.354070 1 C s 42 1.344762 2 C px
Vector 77 Occ=0.000000D+00 E= 1.071682D+00
MO Center= 1.1D+00, -7.0D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.816028 3 Cl s 60 -4.871242 3 Cl s
14 -4.147678 1 C s 37 4.151366 2 C s
43 -2.932628 2 C py 42 -2.828488 2 C px
41 -2.775972 2 C s 59 2.542126 3 Cl s
16 2.458994 1 C py 44 2.196247 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.131057D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.291409 1 C d 0 99 -1.027350 4 H pz
40 0.883579 2 C pz 24 -0.872583 1 C d -1
13 -0.738504 1 C pz 23 -0.724001 1 C d -2
38 0.647753 2 C px 53 0.616106 2 C d 1
26 0.611602 1 C d 1 51 0.592008 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.133996D+00
MO Center= -1.1D+00, -2.4D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.930564 2 C s 11 -5.557505 1 C px
41 -4.838482 2 C s 105 -4.785737 5 Cl s
10 -4.348224 1 C s 121 4.238224 5 Cl s
15 2.800882 1 C px 38 -2.381987 2 C px
13 2.172023 1 C pz 104 2.095465 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.190793D+00
MO Center= 3.9D-01, -7.7D-01, 6.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.494748 1 C s 14 -9.507440 1 C s
37 -7.162057 2 C s 41 6.542934 2 C s
38 6.362154 2 C px 11 4.496704 1 C px
60 -4.255580 3 Cl s 40 -3.496556 2 C pz
42 -2.865769 2 C px 13 -2.440899 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.205103D+00
MO Center= 1.5D-01, -8.0D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.361991 2 C d 0 26 0.903750 1 C d 1
13 -0.887872 1 C pz 53 0.879803 2 C d 1
40 0.812673 2 C pz 24 0.730578 1 C d -1
27 -0.715798 1 C d 2 25 0.701815 1 C d 0
50 -0.665121 2 C d -2 11 -0.589936 1 C px
Vector 82 Occ=0.000000D+00 E= 1.243876D+00
MO Center= -2.9D-01, -8.1D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.539886 2 C s 14 7.785350 1 C s
10 -7.064773 1 C s 41 -5.922979 2 C s
92 -3.256962 4 H s 60 -3.001243 3 Cl s
12 -2.939411 1 C py 105 2.653181 5 Cl s
39 2.495956 2 C py 16 -2.269039 1 C py
Vector 83 Occ=0.000000D+00 E= 1.315985D+00
MO Center= -4.9D-01, -6.8D-01, 4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.890904 5 Cl s 10 -2.017183 1 C s
16 2.024330 1 C py 121 -1.801773 5 Cl s
14 -1.767683 1 C s 37 -1.673632 2 C s
6 1.647930 1 C s 33 1.622243 2 C s
38 1.443375 2 C px 12 -1.386790 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427586D+00
MO Center= -5.7D-01, -1.0D+00, 5.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.206245 1 C s 91 -4.557517 4 H s
92 -2.733942 4 H s 14 -2.547699 1 C s
121 2.492179 5 Cl s 98 -2.020107 4 H py
16 -1.690843 1 C py 27 -1.686880 1 C d 2
11 -1.470817 1 C px 8 -1.443287 1 C py
Vector 85 Occ=0.000000D+00 E= 1.439917D+00
MO Center= -1.9D-01, -1.2D+00, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.548936 1 C s 41 7.465953 2 C s
37 -6.720961 2 C s 14 -6.595197 1 C s
38 2.827693 2 C px 121 2.490555 5 Cl s
91 -2.349943 4 H s 92 -2.351991 4 H s
11 2.219030 1 C px 16 -2.197969 1 C py
Vector 86 Occ=0.000000D+00 E= 1.672922D+00
MO Center= 2.5D-01, -9.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.815710 1 C s 41 -10.341573 2 C s
37 9.837104 2 C s 10 -5.349373 1 C s
42 3.606430 2 C px 60 -3.345398 3 Cl s
23 3.250532 1 C d -2 15 2.932905 1 C px
50 2.777253 2 C d -2 44 -2.125304 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141710D+00
MO Center= 4.9D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.502372 3 Cl pz 69 1.379116 3 Cl pz
117 -1.033133 5 Cl pz 114 0.974194 5 Cl pz
75 0.875496 3 Cl pz 70 -0.753041 3 Cl px
67 0.690189 3 Cl px 120 0.575691 5 Cl pz
63 -0.540421 3 Cl pz 115 -0.516587 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184091D+00
MO Center= 8.7D-01, 3.3D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.572664 2 C s 14 -1.963103 1 C s
37 -1.752598 2 C s 71 -1.472602 3 Cl py
10 1.333473 1 C s 70 1.254082 3 Cl px
68 1.204701 3 Cl py 67 -1.194485 3 Cl px
38 0.915201 2 C px 73 -0.850059 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200558D+00
MO Center= -5.2D-01, 4.6D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.532181 5 Cl pz 114 -1.385969 5 Cl pz
72 -1.095103 3 Cl pz 69 0.961986 3 Cl pz
120 -0.929984 5 Cl pz 115 0.762423 5 Cl px
112 -0.689845 5 Cl px 75 0.670122 3 Cl pz
70 -0.543516 3 Cl px 108 0.539488 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.218478D+00
MO Center= -9.0D-02, 3.5D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.812586 1 C s 41 -1.560077 2 C s
76 -1.372143 3 Cl s 15 1.183574 1 C px
91 -1.127875 4 H s 42 1.062988 2 C px
115 -1.062658 5 Cl px 112 0.920984 5 Cl px
37 0.903742 2 C s 121 0.876337 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237159D+00
MO Center= 1.3D+00, 2.1D-01, -7.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.696545 3 Cl d -1 83 0.541907 3 Cl d 1
84 -0.477622 3 Cl d 2 86 -0.468827 3 Cl d -1
88 -0.355694 3 Cl d 1 89 0.315823 3 Cl d 2
127 -0.221288 5 Cl d 0 82 0.219133 3 Cl d 0
117 -0.217529 5 Cl pz 114 0.195760 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250214D+00
MO Center= 4.4D-02, 3.2D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.986960 1 C s 116 -0.960678 5 Cl py
113 0.862966 5 Cl py 42 0.801290 2 C px
76 -0.774093 3 Cl s 41 -0.763797 2 C s
119 0.574814 5 Cl py 91 -0.562652 4 H s
70 -0.552369 3 Cl px 82 -0.463069 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275444D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.765528 5 Cl d 0 132 -0.507276 5 Cl d 0
125 -0.409936 5 Cl d -2 128 0.401083 5 Cl d 1
126 -0.364926 5 Cl d -1 130 0.271887 5 Cl d -2
133 -0.265055 5 Cl d 1 44 -0.246792 2 C pz
72 0.245092 3 Cl pz 131 0.243088 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.298924D+00
MO Center= -2.8D-01, 2.9D-01, 6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.205892 2 C s 14 -6.315873 1 C s
15 -1.585009 1 C px 42 -1.322850 2 C px
37 -1.258414 2 C s 71 -1.195154 3 Cl py
76 -1.043532 3 Cl s 17 0.938459 1 C pz
68 0.841941 3 Cl py 10 0.748901 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308452D+00
MO Center= -7.2D-01, 4.5D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.028601 5 Cl s 16 -1.570619 1 C py
14 -1.225420 1 C s 115 -1.057977 5 Cl px
116 0.884419 5 Cl py 112 0.866719 5 Cl px
93 -0.763059 4 H s 113 -0.701746 5 Cl py
71 0.658896 3 Cl py 76 0.630926 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366626D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.621100 3 Cl d 0 87 -0.548113 3 Cl d 0
126 -0.472848 5 Cl d -1 81 -0.383551 3 Cl d -1
131 0.380897 5 Cl d -1 80 -0.362571 3 Cl d -2
86 0.341823 3 Cl d -1 128 -0.342195 5 Cl d 1
85 0.321013 3 Cl d -2 129 0.311037 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414093D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642597 5 Cl d -1 131 -0.581318 5 Cl d -1
82 0.478705 3 Cl d 0 87 -0.474876 3 Cl d 0
128 0.401160 5 Cl d 1 129 -0.383416 5 Cl d 2
133 -0.368036 5 Cl d 1 134 0.349452 5 Cl d 2
13 -0.326167 1 C pz 40 0.313917 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.421188D+00
MO Center= 3.2D-01, 2.5D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.516779 3 Cl s 121 -3.076631 5 Cl s
16 2.528306 1 C py 43 -2.402302 2 C py
10 -2.260339 1 C s 37 2.009430 2 C s
42 -1.915910 2 C px 44 1.598586 2 C pz
14 -1.377031 1 C s 15 -1.255527 1 C px
Vector 99 Occ=0.000000D+00 E= 2.422137D+00
MO Center= 5.6D-01, 2.2D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.566556 2 C s 14 -4.275939 1 C s
76 -3.731790 3 Cl s 121 3.205569 5 Cl s
37 -2.713479 2 C s 16 -2.091923 1 C py
43 1.778318 2 C py 10 1.658909 1 C s
71 -1.093249 3 Cl py 60 1.016903 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.449263D+00
MO Center= -7.3D-01, 2.2D-01, 3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.734735 1 C s 37 -3.531312 2 C s
11 1.875797 1 C px 38 1.743984 2 C px
14 -1.362153 1 C s 91 -1.330781 4 H s
13 -0.946384 1 C pz 16 0.877854 1 C py
76 0.823469 3 Cl s 129 0.794791 5 Cl d 2
Vector 101 Occ=0.000000D+00 E= 2.546048D+00
MO Center= -4.5D-01, -3.7D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.477845 1 C s 41 -4.134720 2 C s
91 2.275774 4 H s 12 1.907213 1 C py
37 1.572437 2 C s 60 -1.463830 3 Cl s
105 -1.419644 5 Cl s 121 -0.895853 5 Cl s
71 0.865624 3 Cl py 42 0.829055 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588724D+00
MO Center= 1.2D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028609 2 C pz 9 0.884578 1 C pz
32 -0.844377 2 C pz 5 -0.733367 1 C pz
34 0.511666 2 C px 40 -0.503425 2 C pz
7 0.439598 1 C px 30 -0.420627 2 C px
3 -0.368905 1 C px 72 -0.349572 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.710080D+00
MO Center= 5.5D-02, -9.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.474157 1 C s 41 -8.234745 2 C s
10 -5.243158 1 C s 91 3.867689 4 H s
60 1.889981 3 Cl s 39 -1.671901 2 C py
38 -1.631184 2 C px 42 1.581609 2 C px
12 1.544738 1 C py 15 1.293515 1 C px
Vector 104 Occ=0.000000D+00 E= 2.734240D+00
MO Center= -2.0D-01, -1.8D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.885207 1 C s 41 -6.519255 2 C s
10 -5.820832 1 C s 37 5.603641 2 C s
60 -3.564995 3 Cl s 105 2.944003 5 Cl s
42 1.993723 2 C px 116 -1.957773 5 Cl py
71 1.739836 3 Cl py 39 1.632686 2 C py
Vector 105 Occ=0.000000D+00 E= 2.761289D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.242134 1 C pz 36 -1.122272 2 C pz
5 -0.856489 1 C pz 32 0.752433 2 C pz
7 0.621721 1 C px 34 -0.561266 2 C px
17 0.504549 1 C pz 13 -0.480885 1 C pz
44 -0.481937 2 C pz 40 0.453875 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921077D+00
MO Center= -5.2D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.206417 2 C s 41 -4.863570 2 C s
14 3.631987 1 C s 10 -3.258015 1 C s
91 -1.797076 4 H s 11 -1.681109 1 C px
15 1.569285 1 C px 12 -1.560372 1 C py
60 -1.278875 3 Cl s 13 1.263081 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.974148D+00
MO Center= 9.6D-02, -8.9D-01, 2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.418680 2 C s 14 -1.937381 1 C s
37 -1.299085 2 C s 10 1.113032 1 C s
15 -0.760767 1 C px 48 -0.674541 2 C d 1
20 0.586339 1 C d 0 42 -0.570708 2 C px
60 0.533104 3 Cl s 53 0.513702 2 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974392D+00
MO Center= 8.6D-02, -8.8D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.863723 2 C s 14 -3.094294 1 C s
37 -2.107823 2 C s 10 1.805199 1 C s
15 -1.234736 1 C px 42 -1.059860 2 C px
26 0.894791 1 C d 1 11 0.840699 1 C px
60 0.843892 3 Cl s 35 -0.829289 2 C py
Vector 109 Occ=0.000000D+00 E= 3.101663D+00
MO Center= -9.0D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.469555 2 C s 14 5.034134 1 C s
37 3.771456 2 C s 10 -3.010048 1 C s
91 1.782787 4 H s 8 1.124851 1 C py
42 1.093014 2 C px 60 -1.028331 3 Cl s
15 0.960731 1 C px 11 -0.910686 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103004D+00
MO Center= 3.6D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.580170 1 C d -1 46 0.576819 2 C d -1
47 -0.446651 2 C d 0 45 0.368280 2 C d -2
24 -0.314411 1 C d -1 52 0.310175 2 C d 0
22 -0.308162 1 C d 2 21 0.304352 1 C d 1
51 -0.272851 2 C d -1 13 -0.224860 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.209057D+00
MO Center= -3.6D-01, -8.9D-01, 4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.405829 2 C s 105 -2.017965 5 Cl s
41 -1.600582 2 C s 11 -1.585055 1 C px
8 1.511188 1 C py 14 1.288094 1 C s
116 1.261464 5 Cl py 7 -1.095559 1 C px
23 -1.057433 1 C d -2 115 -0.978444 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.274028D+00
MO Center= 3.8D-02, -9.4D-01, 2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.072865 3 Cl s 37 -1.591729 2 C s
91 1.325867 4 H s 8 1.193495 1 C py
92 1.119741 4 H s 10 -1.082532 1 C s
16 0.949856 1 C py 98 0.938841 4 H py
39 -0.915556 2 C py 70 -0.880721 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.288908D+00
MO Center= 1.3D-01, -7.8D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.935213 1 C s 14 -4.365277 1 C s
41 2.643194 2 C s 37 -2.320767 2 C s
91 -1.881685 4 H s 34 1.587389 2 C px
105 -1.481910 5 Cl s 38 1.057821 2 C px
60 -0.965694 3 Cl s 42 -0.928523 2 C px
Vector 114 Occ=0.000000D+00 E= 3.300522D+00
MO Center= -3.4D-02, -9.3D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.625482 1 C d -1 46 -0.627509 2 C d -1
19 0.612979 1 C d -1 51 0.548330 2 C d -1
13 -0.343134 1 C pz 40 0.343700 2 C pz
18 0.336792 1 C d -2 50 0.325279 2 C d -2
23 -0.318169 1 C d -2 9 0.313341 1 C pz
Vector 115 Occ=0.000000D+00 E= 3.360573D+00
MO Center= -4.4D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.059128 2 C s 10 -5.258707 1 C s
14 4.782880 1 C s 41 -4.351748 2 C s
38 -2.440701 2 C px 11 -1.928855 1 C px
42 1.486606 2 C px 7 -1.437684 1 C px
13 1.192384 1 C pz 40 1.071347 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.546084D+00
MO Center= -8.1D-03, -9.2D-01, 2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.247402 2 C s 14 -1.113655 1 C s
40 -1.046593 2 C pz 11 0.968240 1 C px
27 0.786309 1 C d 2 52 -0.672851 2 C d 0
37 -0.665936 2 C s 47 0.627879 2 C d 0
10 0.605288 1 C s 60 -0.603052 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.546478D+00
MO Center= -1.5D-01, -8.4D-01, 3.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.910483 2 C s 14 -4.381184 1 C s
38 2.749811 2 C px 37 -2.594127 2 C s
11 2.421570 1 C px 60 -2.398917 3 Cl s
10 2.360992 1 C s 91 2.162846 4 H s
7 1.969761 1 C px 8 1.704102 1 C py
Vector 118 Occ=0.000000D+00 E= 3.708943D+00
MO Center= -8.3D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.510658 2 C s 14 -2.739121 1 C s
23 -1.984160 1 C d -2 121 1.776692 5 Cl s
76 -1.526318 3 Cl s 50 -1.431230 2 C d -2
37 -1.295218 2 C s 16 -1.221176 1 C py
12 -1.151163 1 C py 39 1.126067 2 C py
Vector 119 Occ=0.000000D+00 E= 3.843084D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.017627 4 H pz 99 -0.853757 4 H pz
94 0.509858 4 H px 97 -0.427978 4 H px
13 0.351962 1 C pz 19 0.320246 1 C d -1
20 -0.310338 1 C d 0 24 -0.303045 1 C d -1
25 0.299190 1 C d 0 95 0.273679 4 H py
Vector 120 Occ=0.000000D+00 E= 3.946753D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.437530 1 C s 37 -2.949866 2 C s
11 2.565467 1 C px 38 1.904767 2 C px
121 1.223152 5 Cl s 40 -1.082677 2 C pz
97 -1.068299 4 H px 13 -1.048264 1 C pz
94 1.043234 4 H px 12 -0.883035 1 C py
Vector 121 Occ=0.000000D+00 E= 4.352120D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.662657 1 C s 7 -1.361946 1 C px
91 -1.346053 4 H s 37 -1.334350 2 C s
34 -1.275389 2 C px 60 1.110077 3 Cl s
76 -1.106132 3 Cl s 121 0.999671 5 Cl s
92 -0.909721 4 H s 105 -0.896389 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.795331D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.962500 1 C s 41 1.602872 2 C s
92 -1.370409 4 H s 14 -1.308502 1 C s
16 -1.271180 1 C py 7 1.238623 1 C px
34 1.125246 2 C px 60 -1.046323 3 Cl s
8 0.973619 1 C py 121 0.962571 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.582198D+00
MO Center= 2.4D-01, 3.4D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.566932 1 C s 58 2.442557 3 Cl s
103 2.064722 5 Cl s 57 -2.041840 3 Cl s
76 -1.969098 3 Cl s 102 -1.730383 5 Cl s
59 -1.590957 3 Cl s 60 1.394848 3 Cl s
104 -1.345633 5 Cl s 121 -1.272024 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.682999D+00
MO Center= -2.8D-01, 3.7D-01, 4.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.489014 3 Cl s 103 2.462943 5 Cl s
58 -2.099721 3 Cl s 121 -2.067609 5 Cl s
102 -2.047496 5 Cl s 57 1.740178 3 Cl s
104 -1.629779 5 Cl s 14 -1.517100 1 C s
59 1.391164 3 Cl s 42 -1.354239 2 C px
Vector 125 Occ=0.000000D+00 E= 2.315867D+01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.687137 2 C s 28 -1.562525 2 C s
14 1.464390 1 C s 2 1.385977 1 C s
1 -1.284347 1 C s 41 -1.209888 2 C s
42 0.568006 2 C px 33 -0.532134 2 C s
91 0.529775 4 H s 37 0.457888 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376989D+01
MO Center= -8.9D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.737098 1 C s 1 -1.572007 1 C s
29 -1.428621 2 C s 28 1.292527 2 C s
6 -0.681236 1 C s 33 0.546446 2 C s
10 -0.506746 1 C s 34 -0.438659 2 C px
14 -0.403647 1 C s 7 -0.383437 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558101D+01
MO Center= -1.2D-02, 3.6D-01, -9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.121330 3 Cl pz 63 2.100774 3 Cl pz
111 2.110831 5 Cl pz 108 2.089609 5 Cl pz
69 -1.492232 3 Cl pz 114 -1.480034 5 Cl pz
64 1.060030 3 Cl px 109 1.055416 5 Cl px
61 1.049760 3 Cl px 106 1.044806 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.568969D+01
MO Center= 7.7D-01, 2.9D-01, -4.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.206545 3 Cl py 62 2.187634 3 Cl py
64 -1.979817 3 Cl px 61 -1.962470 3 Cl px
68 -1.570142 3 Cl py 67 1.401142 3 Cl px
109 1.162091 5 Cl px 106 1.151422 5 Cl px
110 1.026513 5 Cl py 107 1.017205 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569508D+01
MO Center= -2.1D-02, 3.6D-01, -8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.147105 5 Cl pz 66 2.130978 3 Cl pz
108 -2.127796 5 Cl pz 63 2.112585 3 Cl pz
69 -1.512674 3 Cl pz 114 1.519161 5 Cl pz
109 -1.029320 5 Cl px 106 -1.020068 5 Cl px
64 1.004409 3 Cl px 61 0.995745 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584653D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.606303 1 C s 41 -2.364006 2 C s
109 -1.910275 5 Cl px 106 -1.895803 5 Cl px
110 -1.796815 5 Cl py 107 -1.783346 5 Cl py
111 1.438168 5 Cl pz 108 1.427312 5 Cl pz
112 1.367794 5 Cl px 65 1.323921 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664466D+01
MO Center= -3.9D-01, 3.6D-01, 9.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.146283 5 Cl py 110 2.146020 5 Cl py
106 -1.732124 5 Cl px 109 -1.732162 5 Cl px
113 -1.644998 5 Cl py 62 1.380947 3 Cl py
65 1.379792 3 Cl py 61 1.342067 3 Cl px
64 1.341375 3 Cl px 112 1.324400 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718469D+01
MO Center= 3.5D-01, 3.0D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.946213 2 C s 14 -2.593406 1 C s
37 -2.546649 2 C s 60 1.971625 3 Cl s
10 1.933355 1 C s 61 -1.785599 3 Cl px
64 -1.775741 3 Cl px 62 -1.739920 3 Cl py
65 -1.730146 3 Cl py 107 1.690535 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148800D+02
MO Center= 2.2D-01, 3.3D-01, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.455809 3 Cl s 101 1.250159 5 Cl s
55 -1.170038 3 Cl s 57 -1.106664 3 Cl s
100 -1.004926 5 Cl s 102 -0.949098 5 Cl s
58 0.758574 3 Cl s 103 0.648907 5 Cl s
14 0.564841 1 C s 76 -0.441825 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149898D+02
MO Center= -2.6D-01, 3.8D-01, 2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.456421 5 Cl s 56 -1.251260 3 Cl s
100 -1.170169 5 Cl s 102 -1.109861 5 Cl s
55 1.005161 3 Cl s 57 0.954793 3 Cl s
103 0.764803 5 Cl s 58 -0.659778 3 Cl s
76 0.579257 3 Cl s 121 -0.480554 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007461D+02
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007075D+02
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.962801D+00
MO Center= 6.0D-01, -8.8D-01, -6.4D-02, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.560891 2 C s 29 0.460390 2 C s
1 0.053650 1 C s 2 0.044513 1 C s
14 -0.034428 1 C s 41 0.029153 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958992D+00
MO Center= -5.5D-01, -9.1D-01, 5.2D-01, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560699 1 C s 2 0.460109 1 C s
28 -0.053886 2 C s 29 -0.043771 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237981D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610021 3 Cl s 57 0.496264 3 Cl s
56 -0.326373 3 Cl s 55 -0.121763 3 Cl s
59 0.062959 3 Cl s 76 0.051801 3 Cl s
14 -0.041594 1 C s 60 -0.029760 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.199728D+00
MO Center= -1.6D+00, 4.9D-01, 6.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610103 5 Cl s 102 0.496229 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062912 5 Cl s 121 0.039988 5 Cl s
105 -0.029911 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064578D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.813589 3 Cl py 61 0.722940 3 Cl px
63 -0.576689 3 Cl pz 65 0.219504 3 Cl py
64 0.195044 3 Cl px 66 -0.155587 3 Cl pz
68 0.036089 3 Cl py 67 0.032056 3 Cl px
69 -0.025575 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053436D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.869850 3 Cl py 61 0.859679 3 Cl px
65 -0.234607 3 Cl py 64 0.231863 3 Cl px
63 -0.149460 3 Cl pz 66 -0.040310 3 Cl pz
68 -0.038268 3 Cl py 67 0.037792 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053328D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.078377 3 Cl pz 61 0.505978 3 Cl px
62 0.314774 3 Cl py 66 0.290843 3 Cl pz
64 0.136464 3 Cl px 65 0.084896 3 Cl py
69 0.047424 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026384D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.975621 5 Cl py 106 -0.743884 5 Cl px
110 0.263215 5 Cl py 109 -0.200696 5 Cl px
108 0.109476 5 Cl pz 113 0.043327 5 Cl py
112 -0.033028 5 Cl px 111 0.029537 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015557D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071088 5 Cl pz 106 0.536093 5 Cl px
107 0.288567 5 Cl py 111 0.288876 5 Cl pz
109 0.144586 5 Cl px 110 0.077828 5 Cl py
114 0.047160 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.014813D+00
MO Center= -1.6D+00, 5.0D-01, 6.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.822743 5 Cl px 107 0.694509 5 Cl py
108 -0.598905 5 Cl pz 109 0.221897 5 Cl px
110 0.187309 5 Cl py 111 -0.161526 5 Cl pz
112 0.036190 5 Cl px 113 0.030558 5 Cl py
114 -0.026347 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.433362D-01
MO Center= 9.9D-01, -1.1D-01, -4.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.496612 3 Cl s 60 0.451115 3 Cl s
58 -0.328050 3 Cl s 14 0.278791 1 C s
33 0.227374 2 C s 76 -0.208386 3 Cl s
57 -0.177587 3 Cl s 104 0.138391 5 Cl s
6 0.133442 1 C s 105 0.123328 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.972724D-01
MO Center= -8.9D-01, 6.1D-02, 4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483454 5 Cl s 105 0.445552 5 Cl s
103 -0.320666 5 Cl s 59 -0.234952 3 Cl s
6 0.227093 1 C s 60 -0.205646 3 Cl s
102 -0.174211 5 Cl s 58 0.153220 3 Cl s
41 0.148654 2 C s 121 -0.147410 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.726885D-01
MO Center= -2.9D-01, -5.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.322368 5 Cl s 6 0.320135 1 C s
105 -0.319148 5 Cl s 33 0.275328 2 C s
103 0.208484 5 Cl s 59 -0.196816 3 Cl s
60 -0.195447 3 Cl s 10 0.192596 1 C s
37 0.144190 2 C s 58 0.125803 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.168975D-01
MO Center= 2.6D-01, -4.3D-01, -1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.274852 3 Cl s 41 -0.270927 2 C s
33 0.260590 2 C s 14 0.236155 1 C s
59 -0.220725 3 Cl s 37 0.218289 2 C s
6 -0.197533 1 C s 10 -0.171367 1 C s
91 -0.167117 4 H s 71 -0.160973 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.439051D-01
MO Center= 2.9D-01, -3.4D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.249339 3 Cl py 7 0.195363 1 C px
34 -0.188267 2 C px 60 0.171521 3 Cl s
116 0.168281 5 Cl py 62 -0.165968 3 Cl py
70 0.141513 3 Cl px 3 0.138638 1 C px
72 -0.136838 3 Cl pz 30 -0.130681 2 C px
Vector 18 Occ=1.000000D+00 E=-4.218640D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.288739 2 C s 115 0.261794 5 Cl px
8 0.241645 1 C py 14 -0.236242 1 C s
116 -0.235804 5 Cl py 105 -0.197016 5 Cl s
106 -0.170192 5 Cl px 4 0.160381 1 C py
107 0.154225 5 Cl py 37 -0.147003 2 C s
Vector 19 Occ=1.000000D+00 E=-3.674596D-01
MO Center= 7.0D-01, -1.9D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.353610 3 Cl pz 63 -0.217827 3 Cl pz
75 0.182070 3 Cl pz 70 0.175791 3 Cl px
36 0.168920 2 C pz 69 0.160110 3 Cl pz
117 0.148494 5 Cl pz 9 0.138032 1 C pz
61 -0.108353 3 Cl px 32 0.107220 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.375191D-01
MO Center= 1.3D+00, -8.6D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484783 1 C s 41 -0.471945 2 C s
70 0.403899 3 Cl px 71 -0.315238 3 Cl py
61 -0.248636 3 Cl px 73 0.228457 3 Cl px
62 0.196870 3 Cl py 67 0.185753 3 Cl px
74 -0.185314 3 Cl py 37 0.182324 2 C s
Vector 21 Occ=1.000000D+00 E=-3.204296D-01
MO Center= -5.5D-01, 1.8D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.372137 5 Cl pz 72 -0.273136 3 Cl pz
108 -0.229845 5 Cl pz 120 0.212604 5 Cl pz
115 0.186559 5 Cl px 114 0.169668 5 Cl pz
63 0.168542 3 Cl pz 75 -0.159491 3 Cl pz
70 -0.135067 3 Cl px 9 0.129510 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.851823D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.487940 2 C s 14 0.469231 1 C s
115 0.356496 5 Cl px 116 0.330860 5 Cl py
117 -0.267899 5 Cl pz 118 0.232411 5 Cl px
106 -0.218965 5 Cl px 119 0.210326 5 Cl py
107 -0.206475 5 Cl py 120 -0.173183 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.322941D-01
MO Center= -2.5D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291962 5 Cl pz 72 0.219373 3 Cl pz
9 -0.209181 1 C pz 120 0.207500 5 Cl pz
36 -0.190869 2 C pz 13 -0.178304 1 C pz
108 -0.176605 5 Cl pz 40 -0.160932 2 C pz
75 0.159724 3 Cl pz 115 0.146501 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.621272D-01
MO Center= 5.4D-01, -7.1D-01, -8.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.357162 2 C s 76 -0.327458 3 Cl s
121 0.315510 5 Cl s 35 -0.262168 2 C py
71 0.258440 3 Cl py 16 -0.255157 1 C py
39 -0.252243 2 C py 74 0.223167 3 Cl py
42 0.205904 2 C px 38 0.192510 2 C px
Vector 25 Occ=0.000000D+00 E=-4.526487D-02
MO Center= 1.1D-01, -6.7D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.477137 1 C pz 44 -0.473925 2 C pz
40 -0.422253 2 C pz 13 0.382585 1 C pz
36 -0.276534 2 C pz 9 0.249272 1 C pz
15 0.232776 1 C px 42 -0.229730 2 C px
38 -0.208557 2 C px 11 0.188726 1 C px
Vector 26 Occ=0.000000D+00 E=-2.991506D-02
MO Center= 4.2D-01, 2.1D-01, -2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.395183 2 C s 76 -1.977964 3 Cl s
121 -1.145155 5 Cl s 14 0.766265 1 C s
37 0.593537 2 C s 78 0.593798 3 Cl py
16 0.514855 1 C py 77 0.511570 3 Cl px
42 0.502503 2 C px 43 0.492929 2 C py
Vector 27 Occ=0.000000D+00 E=-1.055023D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.533255 4 H s 14 -1.706205 1 C s
10 -0.771630 1 C s 15 0.751369 1 C px
121 0.657243 5 Cl s 16 0.591428 1 C py
92 0.575909 4 H s 17 -0.535860 1 C pz
76 -0.491852 3 Cl s 123 -0.372500 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.385351D-03
MO Center= -6.2D-02, 2.1D-01, -2.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.903190 1 C s 41 -7.864341 2 C s
121 -3.104250 5 Cl s 16 2.287917 1 C py
76 1.821284 3 Cl s 42 1.569020 2 C px
43 -1.241887 2 C py 93 1.240984 4 H s
17 -1.053622 1 C pz 123 1.025432 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.390480D-02
MO Center= 1.0D+00, -1.7D-02, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.812197 1 C s 76 -4.426464 3 Cl s
42 2.913787 2 C px 121 2.500698 5 Cl s
43 2.411873 2 C py 16 -2.304426 1 C py
44 -2.102591 2 C pz 93 -1.698164 4 H s
15 1.608926 1 C px 78 1.217352 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.901275D-02
MO Center= -1.3D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.471338 2 C s 14 -8.127979 1 C s
15 -3.998920 1 C px 42 -2.848922 2 C px
17 1.940840 1 C pz 93 -1.496356 4 H s
44 1.381056 2 C pz 121 -1.380310 5 Cl s
123 0.900311 5 Cl py 119 -0.403619 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.833230D-02
MO Center= 8.0D-02, -2.5D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.539633 3 Cl pz 17 0.430582 1 C pz
124 0.361117 5 Cl pz 77 0.273342 3 Cl px
75 -0.261664 3 Cl pz 120 -0.232331 5 Cl pz
15 0.211588 1 C px 122 0.182101 5 Cl px
13 -0.158965 1 C pz 78 0.146585 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.464440D-02
MO Center= -1.4D-01, 1.1D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.836619 2 C s 14 -2.227602 1 C s
121 -1.686491 5 Cl s 16 1.612097 1 C py
42 -1.415694 2 C px 15 -1.280450 1 C px
78 -0.998769 3 Cl py 122 -0.851245 5 Cl px
77 0.790552 3 Cl px 44 0.734484 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.877421D-02
MO Center= 4.1D-01, -8.3D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093991 3 Cl pz 17 -0.777443 1 C pz
77 0.541834 3 Cl px 124 -0.503929 5 Cl pz
75 -0.389663 3 Cl pz 15 -0.371358 1 C px
78 0.291896 3 Cl py 120 0.261749 5 Cl pz
44 0.259025 2 C pz 122 -0.252172 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.988161D-02
MO Center= -1.2D-01, 8.2D-02, 3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.654207 1 C s 76 -2.347546 3 Cl s
93 -1.908609 4 H s 43 1.410294 2 C py
42 1.241207 2 C px 16 -1.140841 1 C py
44 -1.001996 2 C pz 41 -0.937842 2 C s
92 -0.854422 4 H s 122 0.598225 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.920415D-02
MO Center= -6.5D-01, -1.6D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.394574 2 C s 14 -11.583138 1 C s
76 -4.582353 3 Cl s 43 2.959474 2 C py
15 -1.750183 1 C px 16 -1.625108 1 C py
17 1.321420 1 C pz 93 1.247221 4 H s
10 1.230057 1 C s 123 -1.226781 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.193189D-02
MO Center= -7.6D-01, -2.2D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.481030 5 Cl pz 17 -0.992928 1 C pz
44 -0.730386 2 C pz 122 0.733769 5 Cl px
79 0.723984 3 Cl pz 15 -0.471468 1 C px
120 -0.418107 5 Cl pz 123 0.384864 5 Cl py
77 0.364799 3 Cl px 42 -0.336448 2 C px
Vector 37 Occ=0.000000D+00 E= 1.010878D-01
MO Center= -5.4D-02, -9.2D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.843408 1 C s 41 -11.731127 2 C s
15 4.611555 1 C px 16 4.065064 1 C py
121 -3.920644 5 Cl s 93 3.877899 4 H s
17 -3.389196 1 C pz 122 -1.518735 5 Cl px
43 -1.006683 2 C py 77 0.901283 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.132427D-01
MO Center= -8.7D-01, -1.3D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.063630 1 C s 121 4.852701 5 Cl s
16 -4.165382 1 C py 41 -4.017643 2 C s
15 3.924110 1 C px 76 -3.355161 3 Cl s
42 3.205295 2 C px 93 -3.057362 4 H s
43 2.492877 2 C py 44 -2.269347 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.193470D-01
MO Center= 5.0D-01, -1.2D+00, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.684598 2 C s 14 -12.717439 1 C s
16 -7.040749 1 C py 43 5.934509 2 C py
76 -5.239395 3 Cl s 93 -3.982311 4 H s
121 3.881936 5 Cl s 42 -3.469277 2 C px
17 2.948229 1 C pz 15 -2.123930 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355372D-01
MO Center= 2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.868671 2 C pz 17 -3.444116 1 C pz
42 1.916088 2 C px 79 -1.851108 3 Cl pz
15 -1.687467 1 C px 124 1.348737 5 Cl pz
43 1.026342 2 C py 77 -0.925956 3 Cl px
16 -0.888262 1 C py 122 0.670032 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.389967D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.781517 4 H s 41 -5.872515 2 C s
15 4.315814 1 C px 14 -3.275901 1 C s
17 -2.721036 1 C pz 16 2.141152 1 C py
92 1.321265 4 H s 43 1.146421 2 C py
121 1.124893 5 Cl s 37 0.943440 2 C s
Vector 42 Occ=0.000000D+00 E= 1.603781D-01
MO Center= 3.5D-01, -5.3D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.970335 1 C s 76 -15.101539 3 Cl s
41 -13.738332 2 C s 42 12.463377 2 C px
44 -7.651573 2 C pz 121 -7.151723 5 Cl s
43 5.387923 2 C py 15 3.804912 1 C px
78 3.210144 3 Cl py 123 2.255941 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.750389D-01
MO Center= 1.2D-01, -1.2D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.456130 2 C s 14 63.383339 1 C s
15 16.710248 1 C px 42 16.013876 2 C px
17 -8.548336 1 C pz 44 -8.084734 2 C pz
76 2.823503 3 Cl s 77 -1.980888 3 Cl px
93 1.493929 4 H s 122 -1.071538 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.151269D-01
MO Center= 1.4D-01, -6.6D-02, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.368628 3 Cl s 121 -21.534911 5 Cl s
41 -15.800981 2 C s 43 -14.313916 2 C py
16 13.518469 1 C py 42 -9.414422 2 C px
44 8.524919 2 C pz 15 -8.138421 1 C px
14 7.772446 1 C s 123 4.781828 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.260524D-01
MO Center= -4.6D-01, -1.1D+00, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.908084 1 C s 41 -25.797704 2 C s
121 12.970826 5 Cl s 16 -12.693657 1 C py
42 9.783709 2 C px 15 8.926004 1 C px
44 -6.622728 2 C pz 43 6.392297 2 C py
93 -5.790872 4 H s 92 -4.807493 4 H s
Vector 46 Occ=0.000000D+00 E= 2.815907D-01
MO Center= -2.2D-01, -3.8D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.030547 2 C s 14 32.302438 1 C s
15 8.821113 1 C px 42 7.492397 2 C px
17 -5.930500 1 C pz 16 5.615906 1 C py
10 -5.481176 1 C s 121 -4.691463 5 Cl s
37 4.460894 2 C s 93 3.731687 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351430D-01
MO Center= 8.7D-02, 1.3D-02, -4.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.314452 3 Cl d 0 88 0.305333 3 Cl d 1
133 -0.252598 5 Cl d 1 41 0.230251 2 C s
131 -0.215538 5 Cl d -1 75 -0.213876 3 Cl pz
134 0.210191 5 Cl d 2 89 -0.202228 3 Cl d 2
51 0.198667 2 C d -1 24 0.189522 1 C d -1
Vector 48 Occ=0.000000D+00 E= 3.385652D-01
MO Center= 3.7D-01, -6.5D-02, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.305298 1 C s 41 -6.574979 2 C s
42 4.820427 2 C px 76 -3.858167 3 Cl s
16 -3.550718 1 C py 44 -3.073437 2 C pz
93 -3.036813 4 H s 43 2.459994 2 C py
92 -2.000056 4 H s 78 1.382166 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.590612D-01
MO Center= 7.6D-01, 2.0D-01, -4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.537863 3 Cl d -1 79 -0.494245 3 Cl pz
75 0.454361 3 Cl pz 44 0.346045 2 C pz
124 -0.291303 5 Cl pz 120 0.282786 5 Cl pz
131 0.259068 5 Cl d -1 89 -0.246004 3 Cl d 2
77 -0.243879 3 Cl px 73 0.229099 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.653231D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.332364 2 C s 14 4.900726 1 C s
42 2.245327 2 C px 16 1.395367 1 C py
77 -1.291120 3 Cl px 73 1.100841 3 Cl px
118 -1.087743 5 Cl px 37 1.021211 2 C s
119 1.012488 5 Cl py 121 -0.996083 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793073D-01
MO Center= 5.5D-01, 3.0D-01, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.782964 2 C s 76 -5.079812 3 Cl s
14 -3.455738 1 C s 43 2.340945 2 C py
92 1.345990 4 H s 74 1.262932 3 Cl py
15 0.975631 1 C px 93 0.919438 4 H s
123 -0.861372 5 Cl py 44 -0.819589 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.867960D-01
MO Center= 4.6D-03, 2.0D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.839962 3 Cl pz 79 -0.670922 3 Cl pz
73 0.407494 3 Cl px 132 -0.379550 5 Cl d 0
72 -0.328585 3 Cl pz 77 -0.328221 3 Cl px
133 -0.312193 5 Cl d 1 120 -0.309385 5 Cl pz
87 -0.296669 3 Cl d 0 88 -0.285341 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.909010D-01
MO Center= -1.8D-01, 2.8D-01, 1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.817880 1 C s 41 -8.631784 2 C s
76 4.148667 3 Cl s 121 -3.972520 5 Cl s
16 2.432323 1 C py 43 -2.374458 2 C py
37 1.639263 2 C s 119 1.291634 5 Cl py
11 -1.268284 1 C px 78 -1.126158 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.037258D-01
MO Center= -4.1D-01, 3.9D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.004566 3 Cl pz 79 -0.936926 3 Cl pz
44 0.792868 2 C pz 17 -0.758949 1 C pz
73 0.502161 3 Cl px 124 0.497094 5 Cl pz
77 -0.469372 3 Cl px 42 0.427471 2 C px
131 -0.408211 5 Cl d -1 72 -0.401258 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.109188D-01
MO Center= -5.3D-01, 3.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.749993 3 Cl s 10 3.653476 1 C s
37 -2.661888 2 C s 14 -2.396986 1 C s
42 -2.349612 2 C px 41 2.231140 2 C s
15 -2.091312 1 C px 119 2.042880 5 Cl py
121 -1.679166 5 Cl s 92 -1.633458 4 H s
Vector 56 Occ=0.000000D+00 E= 4.211881D-01
MO Center= -4.1D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.476200 5 Cl pz 124 -0.999592 5 Cl pz
75 0.938640 3 Cl pz 118 0.698935 5 Cl px
117 -0.673599 5 Cl pz 73 0.498941 3 Cl px
122 -0.478024 5 Cl px 72 -0.474316 3 Cl pz
79 -0.445076 3 Cl pz 119 0.391719 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.215652D-01
MO Center= -4.8D-01, -1.2D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.742529 1 C s 37 1.635457 2 C s
118 -1.192181 5 Cl px 73 1.146456 3 Cl px
92 -1.012876 4 H s 11 -0.903453 1 C px
76 -0.875626 3 Cl s 10 -0.731198 1 C s
15 0.652926 1 C px 120 0.626057 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.590280D-01
MO Center= 7.8D-02, -2.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.541806 2 C s 76 -6.201915 3 Cl s
16 -3.968545 1 C py 14 -3.149337 1 C s
43 3.045083 2 C py 37 2.558765 2 C s
93 -2.352910 4 H s 121 1.901373 5 Cl s
74 1.869341 3 Cl py 17 1.653682 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.666665D-01
MO Center= -1.2D-01, 1.3D-01, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.252470 5 Cl pz 75 -1.070128 3 Cl pz
124 -0.821061 5 Cl pz 118 0.626249 5 Cl px
79 0.620222 3 Cl pz 117 -0.577950 5 Cl pz
73 -0.534336 3 Cl px 72 0.479528 3 Cl pz
122 -0.408644 5 Cl px 119 0.335325 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.931400D-01
MO Center= -1.3D-01, 2.1D-01, 5.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.975449 1 C s 76 -7.843792 3 Cl s
41 -7.777150 2 C s 42 6.119720 2 C px
16 -4.622135 1 C py 121 4.236555 5 Cl s
15 4.164740 1 C px 44 -4.037119 2 C pz
43 3.636950 2 C py 93 -2.288132 4 H s
Vector 61 Occ=0.000000D+00 E= 4.995898D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.149472 1 C pz 17 -0.966847 1 C pz
124 0.632759 5 Cl pz 11 0.586895 1 C px
9 -0.576729 1 C pz 15 -0.534277 1 C px
120 -0.510865 5 Cl pz 75 -0.475446 3 Cl pz
79 0.394108 3 Cl pz 40 0.374470 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.111257D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.538336 1 C py 121 -8.377324 5 Cl s
14 -7.521757 1 C s 76 6.164045 3 Cl s
43 -5.534827 2 C py 92 5.496324 4 H s
42 -3.876199 2 C px 93 3.857126 4 H s
44 3.425851 2 C pz 41 2.764470 2 C s
Vector 63 Occ=0.000000D+00 E= 5.643691D-01
MO Center= 4.0D-01, -7.3D-01, -4.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.726508 3 Cl s 14 -7.562754 1 C s
10 -6.241934 1 C s 38 -5.637299 2 C px
37 5.193085 2 C s 11 -5.117006 1 C px
42 -4.591550 2 C px 43 -3.361933 2 C py
41 3.231079 2 C s 44 3.194915 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.836953D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.848431 2 C pz 44 -1.738807 2 C pz
17 1.250735 1 C pz 79 0.983033 3 Cl pz
42 -0.931168 2 C px 38 0.914810 2 C px
75 -0.885525 3 Cl pz 13 -0.867260 1 C pz
36 -0.634876 2 C pz 15 0.627248 1 C px
Vector 65 Occ=0.000000D+00 E= 5.856220D-01
MO Center= 4.8D-01, -1.0D+00, 2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.597912 2 C s 14 -9.507350 1 C s
76 -8.198743 3 Cl s 121 8.079706 5 Cl s
16 -5.425132 1 C py 43 3.302817 2 C py
12 -2.985357 1 C py 39 2.447046 2 C py
92 -2.352581 4 H s 93 -2.019811 4 H s
Vector 66 Occ=0.000000D+00 E= 5.982551D-01
MO Center= -5.8D-01, -1.1D+00, 5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.378911 1 C s 41 -4.309496 2 C s
14 4.096748 1 C s 76 -2.827822 3 Cl s
42 2.734892 2 C px 92 -2.658588 4 H s
37 1.913623 2 C s 93 1.880941 4 H s
44 -1.869064 2 C pz 43 1.859077 2 C py
Vector 67 Occ=0.000000D+00 E= 6.497599D-01
MO Center= -1.6D-01, -5.7D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.353362 1 C pz 41 1.109160 2 C s
40 -0.918354 2 C pz 11 0.865881 1 C px
14 -0.800306 1 C s 17 -0.770165 1 C pz
120 -0.746359 5 Cl pz 44 0.677603 2 C pz
76 -0.614692 3 Cl s 16 -0.567340 1 C py
Vector 68 Occ=0.000000D+00 E= 6.513771D-01
MO Center= 1.2D-01, -3.4D-01, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.285078 2 C s 14 -5.095546 1 C s
76 -4.321031 3 Cl s 121 2.838639 5 Cl s
10 2.802502 1 C s 38 2.230618 2 C px
16 -2.133336 1 C py 43 1.791133 2 C py
37 -1.337933 2 C s 40 -1.290135 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.966539D-01
MO Center= -9.0D-01, -2.7D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.570972 5 Cl s 16 -5.428295 1 C py
76 -4.954280 3 Cl s 15 4.047253 1 C px
43 3.663300 2 C py 10 2.854314 1 C s
42 2.596016 2 C px 41 -2.468492 2 C s
44 -2.283921 2 C pz 92 -1.978415 4 H s
Vector 70 Occ=0.000000D+00 E= 7.362275D-01
MO Center= 1.8D-01, -5.6D-01, 6.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.849979 2 C s 14 -9.928931 1 C s
76 -9.300108 3 Cl s 43 3.257086 2 C py
121 3.180445 5 Cl s 12 -2.412268 1 C py
91 -1.983193 4 H s 10 1.805262 1 C s
77 1.494554 3 Cl px 78 1.307093 3 Cl py
Vector 71 Occ=0.000000D+00 E= 7.597512D-01
MO Center= 1.9D-01, -5.0D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.627322 1 C s 41 -14.593897 2 C s
10 -8.810868 1 C s 37 8.742428 2 C s
42 6.598455 2 C px 76 -5.313706 3 Cl s
15 4.831208 1 C px 38 -4.583001 2 C px
44 -3.924687 2 C pz 11 -3.588637 1 C px
Vector 72 Occ=0.000000D+00 E= 7.974331D-01
MO Center= 5.9D-02, -6.8D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.907082 2 C s 14 -18.949904 1 C s
10 8.308653 1 C s 15 -6.534927 1 C px
37 -6.137263 2 C s 42 -5.816784 2 C px
121 -3.857929 5 Cl s 44 3.294997 2 C pz
17 2.868553 1 C pz 38 2.741845 2 C px
Vector 73 Occ=0.000000D+00 E= 8.344740D-01
MO Center= -1.3D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.015138 1 C s 41 -18.718087 2 C s
37 10.117628 2 C s 10 -7.581443 1 C s
42 4.727580 2 C px 15 4.324363 1 C px
11 -3.715208 1 C px 121 -2.947525 5 Cl s
17 -2.892804 1 C pz 38 -2.668458 2 C px
Vector 74 Occ=0.000000D+00 E= 8.500920D-01
MO Center= 1.4D-01, -8.1D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.199361 2 C pz 13 -0.767653 1 C pz
75 -0.755443 3 Cl pz 99 0.621997 4 H pz
44 -0.548773 2 C pz 14 0.538823 1 C s
11 -0.517946 1 C px 38 0.509629 2 C px
41 -0.511436 2 C s 87 -0.437079 3 Cl d 0
Vector 75 Occ=0.000000D+00 E= 8.898019D-01
MO Center= -5.7D-01, -8.5D-01, 5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.300645 1 C pz 99 -0.758925 4 H pz
40 -0.676238 2 C pz 11 0.649876 1 C px
120 -0.611815 5 Cl pz 131 0.422599 5 Cl d -1
53 -0.418117 2 C d 1 17 -0.404797 1 C pz
97 -0.380116 4 H px 12 0.346599 1 C py
Vector 76 Occ=0.000000D+00 E= 9.908706D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.854345 5 Cl s 76 -3.289388 3 Cl s
37 -2.880006 2 C s 11 2.370758 1 C px
14 -1.977449 1 C s 16 -1.948812 1 C py
10 1.935739 1 C s 60 1.494697 3 Cl s
42 1.383281 2 C px 43 1.356696 2 C py
Vector 77 Occ=0.000000D+00 E= 1.081959D+00
MO Center= 1.1D+00, -4.1D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.597643 3 Cl s 60 -5.015671 3 Cl s
14 -4.967935 1 C s 37 3.733553 2 C s
42 -2.947896 2 C px 43 -2.824514 2 C py
59 2.553830 3 Cl s 16 2.275820 1 C py
44 2.227445 2 C pz 41 -2.031660 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138757D+00
MO Center= -4.9D-01, -8.4D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.687023 2 C s 105 -1.932496 5 Cl s
11 -1.916424 1 C px 41 -1.897776 2 C s
121 1.680614 5 Cl s 10 -1.666825 1 C s
38 -1.430911 2 C px 13 1.408452 1 C pz
25 -1.169025 1 C d 0 12 0.995300 1 C py
Vector 79 Occ=0.000000D+00 E= 1.139373D+00
MO Center= -1.0D+00, -3.2D-01, 6.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.342245 2 C s 11 -5.276275 1 C px
105 -4.531704 5 Cl s 41 -4.421318 2 C s
10 -3.964740 1 C s 121 3.938240 5 Cl s
15 2.674523 1 C px 38 -2.169728 2 C px
104 1.965436 5 Cl s 12 1.928791 1 C py
Vector 80 Occ=0.000000D+00 E= 1.205935D+00
MO Center= 3.7D-01, -8.0D-01, 2.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.236179 1 C s 14 -9.178647 1 C s
37 -6.887195 2 C s 41 6.577847 2 C s
38 6.142575 2 C px 11 4.290951 1 C px
60 -4.143997 3 Cl s 40 -3.388599 2 C pz
42 -2.749021 2 C px 13 -2.353698 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.215223D+00
MO Center= 1.8D-01, -8.0D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.370716 2 C d 0 26 0.891042 1 C d 1
53 0.891640 2 C d 1 40 0.871250 2 C pz
13 -0.856813 1 C pz 25 0.720621 1 C d 0
24 0.709719 1 C d -1 27 -0.705757 1 C d 2
50 -0.685711 2 C d -2 11 -0.662979 1 C px
Vector 82 Occ=0.000000D+00 E= 1.255319D+00
MO Center= -3.4D-01, -8.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.981895 2 C s 14 8.497622 1 C s
10 -7.729690 1 C s 41 -6.650623 2 C s
92 -3.249310 4 H s 12 -3.066378 1 C py
60 -2.768133 3 Cl s 105 2.781616 5 Cl s
38 -2.443681 2 C px 39 2.391348 2 C py
Vector 83 Occ=0.000000D+00 E= 1.330294D+00
MO Center= -4.7D-01, -7.2D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.556274 1 C s 105 -2.478736 5 Cl s
16 -2.129649 1 C py 37 2.036507 2 C s
33 -1.769952 2 C s 121 1.772441 5 Cl s
10 1.543321 1 C s 38 -1.509962 2 C px
42 1.505496 2 C px 6 -1.477694 1 C s
Vector 84 Occ=0.000000D+00 E= 1.433404D+00
MO Center= -7.0D-01, -1.2D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.858413 1 C s 91 -5.069784 4 H s
14 -4.898752 1 C s 92 -3.273251 4 H s
41 3.195411 2 C s 121 3.119153 5 Cl s
37 -3.043449 2 C s 98 -2.446082 4 H py
16 -2.250215 1 C py 12 -1.761257 1 C py
Vector 85 Occ=0.000000D+00 E= 1.453948D+00
MO Center= 5.1D-02, -1.0D+00, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.753771 2 C s 10 6.307637 1 C s
37 -6.090598 2 C s 14 -5.370218 1 C s
38 2.910329 2 C px 11 2.519932 1 C px
6 1.776787 1 C s 76 -1.715621 3 Cl s
40 -1.586806 2 C pz 121 1.544448 5 Cl s
Vector 86 Occ=0.000000D+00 E= 1.696003D+00
MO Center= 2.8D-01, -9.0D-01, 9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.338549 1 C s 41 -9.921157 2 C s
37 9.517868 2 C s 10 -4.980531 1 C s
42 3.464714 2 C px 60 -3.361812 3 Cl s
23 3.237180 1 C d -2 15 2.824360 1 C px
50 2.813857 2 C d -2 91 -2.114108 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143738D+00
MO Center= 4.3D-01, 3.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.483590 3 Cl pz 69 1.362617 3 Cl pz
117 -1.059593 5 Cl pz 114 0.998122 5 Cl pz
75 0.863739 3 Cl pz 70 -0.743119 3 Cl px
67 0.681267 3 Cl px 120 0.591746 5 Cl pz
63 -0.533988 3 Cl pz 115 -0.530211 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.192025D+00
MO Center= 7.0D-01, 3.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.126247 2 C s 37 -1.580455 2 C s
14 -1.556048 1 C s 71 -1.378291 3 Cl py
10 1.237640 1 C s 70 1.238295 3 Cl px
67 -1.168835 3 Cl px 68 1.139691 3 Cl py
38 0.885048 2 C px 73 -0.816926 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.202187D+00
MO Center= -4.8D-01, 4.5D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.518795 5 Cl pz 114 -1.373120 5 Cl pz
72 -1.124235 3 Cl pz 69 0.987939 3 Cl pz
120 -0.924076 5 Cl pz 115 0.754278 5 Cl px
75 0.685839 3 Cl pz 112 -0.682075 5 Cl px
70 -0.556087 3 Cl px 108 0.534344 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.223523D+00
MO Center= -9.8D-02, 3.6D-01, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.801147 1 C s 41 -1.563027 2 C s
76 -1.456111 3 Cl s 91 -1.226281 4 H s
15 1.199408 1 C px 42 1.127435 2 C px
115 -1.015146 5 Cl px 37 0.956378 2 C s
116 -0.897314 5 Cl py 112 0.881009 5 Cl px
Vector 91 Occ=0.000000D+00 E= 2.243140D+00
MO Center= 1.2D+00, 2.2D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.685126 3 Cl d -1 83 0.540681 3 Cl d 1
84 -0.474493 3 Cl d 2 86 -0.457831 3 Cl d -1
88 -0.356818 3 Cl d 1 89 0.314330 3 Cl d 2
127 -0.251552 5 Cl d 0 82 0.224163 3 Cl d 0
117 -0.180103 5 Cl pz 80 0.166381 3 Cl d -2
Vector 92 Occ=0.000000D+00 E= 2.254154D+00
MO Center= 1.5D-01, 3.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.895121 5 Cl py 113 -0.806171 5 Cl py
14 -0.766139 1 C s 42 -0.708087 2 C px
76 0.686640 3 Cl s 41 0.546327 2 C s
119 -0.533462 5 Cl py 70 0.505266 3 Cl px
82 0.486417 3 Cl d 0 91 0.465946 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276794D+00
MO Center= -1.2D+00, 4.1D-01, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.755617 5 Cl d 0 132 -0.501109 5 Cl d 0
125 -0.407101 5 Cl d -2 128 0.392636 5 Cl d 1
126 -0.367269 5 Cl d -1 130 0.270854 5 Cl d -2
133 -0.258752 5 Cl d 1 44 -0.248112 2 C pz
72 0.247221 3 Cl pz 131 0.246540 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303137D+00
MO Center= -6.5D-01, 3.1D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.982838 2 C s 14 6.429083 1 C s
15 1.518538 1 C px 42 1.384641 2 C px
37 1.101911 2 C s 71 1.022213 3 Cl py
17 -0.995840 1 C pz 16 0.873286 1 C py
116 -0.813526 5 Cl py 10 -0.799836 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313463D+00
MO Center= -2.9D-01, 4.2D-01, 3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.893681 5 Cl s 41 1.762550 2 C s
16 1.390860 1 C py 115 1.166212 5 Cl px
71 -0.977332 3 Cl py 112 -0.975273 5 Cl px
76 -0.854613 3 Cl s 37 -0.769340 2 C s
116 -0.699561 5 Cl py 93 0.688212 4 H s
Vector 96 Occ=0.000000D+00 E= 2.369365D+00
MO Center= 3.8D-01, 2.9D-01, -2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.624233 3 Cl d 0 87 -0.552673 3 Cl d 0
126 -0.461379 5 Cl d -1 81 -0.397232 3 Cl d -1
131 0.370617 5 Cl d -1 80 -0.368579 3 Cl d -2
86 0.352282 3 Cl d -1 128 -0.338727 5 Cl d 1
85 0.326429 3 Cl d -2 129 0.306700 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417361D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647954 5 Cl d -1 131 -0.585772 5 Cl d -1
82 0.469433 3 Cl d 0 87 -0.467593 3 Cl d 0
128 0.408479 5 Cl d 1 129 -0.387516 5 Cl d 2
133 -0.373430 5 Cl d 1 134 0.352513 5 Cl d 2
13 -0.324995 1 C pz 40 0.310420 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426400D+00
MO Center= 4.5D-01, 2.4D-01, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.704636 2 C s 14 -4.235599 1 C s
76 -4.113227 3 Cl s 121 3.462436 5 Cl s
37 -3.014760 2 C s 16 -2.301652 1 C py
43 1.986268 2 C py 10 1.958466 1 C s
71 -1.125088 3 Cl py 60 1.090884 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429900D+00
MO Center= 3.0D-01, 2.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.184880 3 Cl s 121 -2.779183 5 Cl s
16 2.375956 1 C py 43 -2.242257 2 C py
42 -1.898367 2 C px 10 -1.883390 1 C s
14 -1.786957 1 C s 37 1.541652 2 C s
44 1.547531 2 C pz 15 -1.201439 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456529D+00
MO Center= -6.0D-01, 2.0D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.970611 1 C s 37 -3.689766 2 C s
11 1.941365 1 C px 38 1.831231 2 C px
14 -1.687609 1 C s 91 -1.499443 4 H s
13 -0.949936 1 C pz 40 -0.834538 2 C pz
16 0.792062 1 C py 93 0.773722 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555105D+00
MO Center= -4.3D-01, -3.3D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.955878 1 C s 41 -3.680119 2 C s
91 2.094401 4 H s 12 1.862674 1 C py
60 -1.527363 3 Cl s 105 -1.400726 5 Cl s
37 1.289075 2 C s 71 0.899614 3 Cl py
121 -0.887401 5 Cl s 38 0.809493 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596912D+00
MO Center= 5.9D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.962784 1 C pz 36 0.954479 2 C pz
32 -0.796547 2 C pz 5 -0.785337 1 C pz
7 0.478813 1 C px 34 0.474755 2 C px
40 -0.471225 2 C pz 3 -0.394980 1 C px
30 -0.396751 2 C px 72 -0.348171 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.724803D+00
MO Center= -5.8D-01, -1.0D+00, 5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.313335 1 C s 41 -9.598289 2 C s
10 -6.514017 1 C s 91 4.179758 4 H s
42 2.071929 2 C px 37 1.827525 2 C s
15 1.554457 1 C px 105 1.427976 5 Cl s
98 1.321657 4 H py 38 -1.251529 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743913D+00
MO Center= 3.7D-01, -1.2D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.565197 2 C s 14 4.326809 1 C s
60 -4.063990 3 Cl s 10 -4.007033 1 C s
41 -3.550428 2 C s 105 2.654555 5 Cl s
39 2.181426 2 C py 71 1.901933 3 Cl py
12 -1.827104 1 C py 116 -1.667523 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.768066D+00
MO Center= -5.5D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.182628 1 C pz 36 -1.183088 2 C pz
5 -0.807111 1 C pz 32 0.802983 2 C pz
7 0.592647 1 C px 34 -0.591932 2 C px
17 0.496315 1 C pz 44 -0.493008 2 C pz
40 0.482967 2 C pz 13 -0.460901 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950143D+00
MO Center= -4.6D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.946905 2 C s 41 -3.705812 2 C s
14 2.777571 1 C s 10 -2.450918 1 C s
91 -1.756844 4 H s 12 -1.323652 1 C py
11 -1.265158 1 C px 15 1.162748 1 C px
38 -1.098538 2 C px 35 1.050948 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995751D+00
MO Center= 3.9D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.580708 1 C d 0 48 -0.485664 2 C d 1
47 -0.429453 2 C d 0 52 0.412528 2 C d 0
21 0.398566 1 C d 1 25 -0.351304 1 C d 0
53 0.348258 2 C d 1 40 -0.329772 2 C pz
49 0.321314 2 C d 2 22 -0.277343 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.998884D+00
MO Center= 1.5D-01, -8.4D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.726521 2 C s 14 -4.575969 1 C s
37 -3.435451 2 C s 10 2.847682 1 C s
15 -1.788029 1 C px 42 -1.433772 2 C px
11 1.333099 1 C px 35 -1.231700 2 C py
60 1.060374 3 Cl s 17 0.901685 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.121096D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.665449 1 C d -1 46 0.517845 2 C d -1
24 -0.409468 1 C d -1 47 -0.368296 2 C d 0
45 0.320389 2 C d -2 22 -0.301697 1 C d 2
18 0.277850 1 C d -2 21 0.270033 1 C d 1
13 -0.267400 1 C pz 96 -0.233135 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.135238D+00
MO Center= -2.0D-01, -8.4D-01, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.075239 2 C s 14 5.672239 1 C s
37 4.948852 2 C s 10 -3.722520 1 C s
91 1.786499 4 H s 60 -1.460847 3 Cl s
42 1.298403 2 C px 8 1.279022 1 C py
11 -1.251661 1 C px 15 1.160948 1 C px
Vector 111 Occ=0.000000D+00 E= 3.217439D+00
MO Center= -5.2D-01, -9.0D-01, 5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.218853 5 Cl s 8 -1.504339 1 C py
37 -1.471216 2 C s 11 1.419376 1 C px
116 -1.345175 5 Cl py 115 1.107081 5 Cl px
7 1.001325 1 C px 23 1.001985 1 C d -2
41 0.929127 2 C s 4 0.873701 1 C py
Vector 112 Occ=0.000000D+00 E= 3.290671D+00
MO Center= 2.4D-01, -8.7D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.591722 1 C s 14 -2.755623 1 C s
91 -2.253813 4 H s 60 -2.106174 3 Cl s
41 1.991982 2 C s 34 1.321538 2 C px
8 -1.054606 1 C py 71 0.980368 3 Cl py
98 -0.952401 4 H py 70 0.939341 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.310299D+00
MO Center= 1.0D-01, -8.4D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.612911 1 C s 14 -3.549429 1 C s
37 -2.885442 2 C s 41 2.101291 2 C s
34 1.191812 2 C px 105 -1.153748 5 Cl s
11 0.964097 1 C px 92 0.914969 4 H s
42 -0.869151 2 C px 16 0.830544 1 C py
Vector 114 Occ=0.000000D+00 E= 3.332584D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.715974 2 C d -1 51 -0.583139 2 C d -1
24 0.576119 1 C d -1 19 -0.534938 1 C d -1
45 0.357978 2 C d -2 52 0.352575 2 C d 0
50 -0.344497 2 C d -2 40 -0.303912 2 C pz
9 -0.283856 1 C pz 18 -0.285050 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.392982D+00
MO Center= -3.0D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.917364 2 C s 10 -5.120361 1 C s
14 4.811244 1 C s 41 -4.374168 2 C s
38 -2.481988 2 C px 11 -1.950585 1 C px
7 -1.521534 1 C px 42 1.474590 2 C px
13 1.184408 1 C pz 40 1.135077 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.558603D+00
MO Center= 4.5D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.679438 2 C pz 13 0.675333 1 C pz
52 -0.633574 2 C d 0 47 0.612332 2 C d 0
48 0.507077 2 C d 1 53 -0.506471 2 C d 1
25 -0.496548 1 C d 0 20 0.491738 1 C d 0
21 0.484893 1 C d 1 26 -0.478526 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.564494D+00
MO Center= -1.2D-01, -8.5D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.918376 2 C s 14 -4.318778 1 C s
38 2.677114 2 C px 60 -2.509876 3 Cl s
11 2.469817 1 C px 37 -2.404064 2 C s
10 2.249602 1 C s 91 2.148250 4 H s
7 1.971277 1 C px 27 1.740641 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.732313D+00
MO Center= -3.1D-03, -9.4D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.418483 2 C s 14 -2.584523 1 C s
23 -1.934372 1 C d -2 121 1.792866 5 Cl s
76 -1.582802 3 Cl s 50 -1.457486 2 C d -2
16 -1.258913 1 C py 12 -1.236376 1 C py
39 1.178445 2 C py 37 -1.104046 2 C s
Vector 119 Occ=0.000000D+00 E= 3.845522D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.017906 4 H pz 99 -0.853290 4 H pz
94 0.510013 4 H px 97 -0.427761 4 H px
13 0.348836 1 C pz 19 0.317783 1 C d -1
20 -0.310868 1 C d 0 24 -0.301655 1 C d -1
25 0.300410 1 C d 0 95 0.273742 4 H py
Vector 120 Occ=0.000000D+00 E= 3.951239D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.421884 1 C s 37 -2.930661 2 C s
11 2.582723 1 C px 38 1.929267 2 C px
121 1.198799 5 Cl s 40 -1.098040 2 C pz
13 -1.058980 1 C pz 97 -1.060088 4 H px
94 1.043259 4 H px 12 -0.875353 1 C py
Vector 121 Occ=0.000000D+00 E= 4.367915D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.699397 1 C s 7 -1.340948 1 C px
37 -1.346560 2 C s 91 -1.329414 4 H s
34 -1.262724 2 C px 76 -1.101903 3 Cl s
60 1.064393 3 Cl s 121 1.006772 5 Cl s
92 -0.912943 4 H s 98 -0.881029 4 H py
Vector 122 Occ=0.000000D+00 E= 4.800619D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.947400 1 C s 41 1.621526 2 C s
92 -1.359053 4 H s 14 -1.332243 1 C s
16 -1.259437 1 C py 7 1.246915 1 C px
34 1.139063 2 C px 60 -1.051482 3 Cl s
8 0.973232 1 C py 121 0.947588 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.584151D+00
MO Center= 2.2D-01, 3.4D-01, -2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.560136 1 C s 58 2.429957 3 Cl s
103 2.079616 5 Cl s 57 -2.031238 3 Cl s
76 -1.953314 3 Cl s 102 -1.742713 5 Cl s
59 -1.582989 3 Cl s 60 1.388954 3 Cl s
104 -1.355563 5 Cl s 121 -1.285151 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.684940D+00
MO Center= -2.6D-01, 3.7D-01, 3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.500059 3 Cl s 103 2.450492 5 Cl s
58 -2.114602 3 Cl s 121 -2.059487 5 Cl s
102 -2.036967 5 Cl s 57 1.752451 3 Cl s
104 -1.621844 5 Cl s 14 -1.534579 1 C s
59 1.401223 3 Cl s 42 -1.359773 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316793D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668430 2 C s 28 -1.545349 2 C s
14 1.464394 1 C s 2 1.408559 1 C s
1 -1.304793 1 C s 41 -1.211487 2 C s
42 0.567409 2 C px 91 0.533691 4 H s
33 -0.525440 2 C s 37 0.464726 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377640D+01
MO Center= -7.5D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718848 1 C s 1 -1.555118 1 C s
29 -1.450629 2 C s 28 1.312683 2 C s
6 -0.675830 1 C s 33 0.553801 2 C s
10 -0.504043 1 C s 34 -0.439604 2 C px
14 -0.425160 1 C s 7 -0.385958 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558176D+01
MO Center= -2.3D-02, 3.6D-01, -8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.114446 3 Cl pz 111 2.117695 5 Cl pz
63 2.093964 3 Cl pz 108 2.096417 5 Cl pz
69 -1.487387 3 Cl pz 114 -1.484909 5 Cl pz
64 1.056443 3 Cl px 109 1.058933 5 Cl px
61 1.046212 3 Cl px 106 1.048295 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569335D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.168526 3 Cl py 62 -2.149955 3 Cl py
64 2.000377 3 Cl px 61 1.982897 3 Cl px
68 1.542897 3 Cl py 67 -1.415921 3 Cl px
109 -1.214584 5 Cl px 106 -1.203476 5 Cl px
110 -1.062448 5 Cl py 107 -1.052856 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569585D+01
MO Center= -8.8D-03, 3.6D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.164301 5 Cl pz 66 2.146874 3 Cl pz
108 -2.144849 5 Cl pz 63 2.128348 3 Cl pz
69 -1.523871 3 Cl pz 114 1.531357 5 Cl pz
109 -0.988003 5 Cl px 106 -0.979134 5 Cl px
64 0.946357 3 Cl px 61 0.938204 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584834D+01
MO Center= -7.8D-01, 4.2D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.612155 1 C s 41 -2.372927 2 C s
109 -1.895876 5 Cl px 106 -1.881539 5 Cl px
110 -1.787458 5 Cl py 107 -1.774093 5 Cl py
111 1.428466 5 Cl pz 108 1.417704 5 Cl pz
112 1.357596 5 Cl px 65 1.346463 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664737D+01
MO Center= -3.8D-01, 3.6D-01, 9.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.142636 5 Cl py 110 2.142345 5 Cl py
106 -1.731500 5 Cl px 109 -1.731522 5 Cl px
113 -1.642212 5 Cl py 62 1.386604 3 Cl py
65 1.385431 3 Cl py 61 1.341821 3 Cl px
64 1.341090 3 Cl px 112 1.323849 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718695D+01
MO Center= 3.5D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.948849 2 C s 14 -2.597083 1 C s
37 -2.547099 2 C s 60 1.970570 3 Cl s
10 1.935431 1 C s 61 -1.781773 3 Cl px
64 -1.771895 3 Cl px 62 -1.740198 3 Cl py
65 -1.730410 3 Cl py 107 1.693257 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148810D+02
MO Center= 2.2D-01, 3.3D-01, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.453140 3 Cl s 101 1.253260 5 Cl s
55 -1.167893 3 Cl s 57 -1.104627 3 Cl s
100 -1.007417 5 Cl s 102 -0.951461 5 Cl s
58 0.757169 3 Cl s 103 0.650536 5 Cl s
14 0.564158 1 C s 76 -0.440581 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149907D+02
MO Center= -2.5D-01, 3.7D-01, 2.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.453754 5 Cl s 56 -1.254360 3 Cl s
100 -1.168024 5 Cl s 102 -1.107836 5 Cl s
55 1.007652 3 Cl s 57 0.957150 3 Cl s
103 0.763420 5 Cl s 58 -0.661396 3 Cl s
76 0.580191 3 Cl s 121 -0.479924 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.994 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.988 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.998 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.993 0.998 0.981 0.997 0.996 0.872 0.873 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.990 0.994 0.987 0.997 0.994 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.981 0.819 0.825 0.996 0.961 0.994 0.989 0.985 0.986
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.996 0.991 0.994 0.998 0.997 0.997 0.997 0.946 0.946 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 0.996 0.994 0.951 0.949 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.967 0.968 1.000 1.000 0.994 0.995 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 110 109
overlap 0.998 0.998 0.933 0.935 0.998 0.967 0.862 0.845 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.851 0.847 0.988 0.991 0.973 0.970 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.03286810 y = 0.02856306 z = 0.00815048
moments of inertia (a.u.)
------------------
279.221320475313 52.467793460066 322.216850975575
52.467793460066 835.701404118182 5.096560448471
322.216850975575 5.096560448471 790.433699042597
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.170886 0.581449 2.027945 -2.438509
1 0 1 0 -0.217041 1.141995 -0.366725 -0.992311
1 0 0 1 -0.025950 -0.580684 -0.901814 1.456548
2 2 0 0 -27.105417 -180.976608 -175.700850 329.572041
2 1 1 0 1.316726 13.270914 10.406559 -22.360747
2 1 0 1 -0.916711 79.592681 78.066572 -158.575964
2 0 2 0 -25.909221 -47.791466 -41.964327 63.846572
2 0 1 1 -1.285273 2.288953 2.350124 -5.924349
2 0 0 2 -27.433764 -54.817678 -53.381721 80.765635
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.065296 -1.718797 0.992850 0.000293 -0.000373 0.000017
2 C 1.148881 -1.670006 -0.130337 -0.000474 0.000758 -0.000117
3 Cl 2.994035 0.403559 -1.603035 -0.000201 -0.000543 0.000321
4 H -1.833736 -3.425880 1.837003 0.000278 0.000164 -0.000140
5 Cl -3.059110 0.935640 1.276239 0.000104 -0.000006 -0.000082
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.47 |
----------------------------------------
| WALL | 0.01 | 4.48 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -996.68634486 -4.3D-05 0.00069 0.00033 0.00537 0.01114 193.6
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 1.31408 -0.00069
2 Stretch 1 4 1.08671 -0.00030
3 Stretch 1 5 1.76317 -0.00007
4 Stretch 2 3 1.66275 -0.00063
5 Bend 1 2 3 138.46548 0.00034
6 Bend 2 1 4 122.40545 -0.00007
7 Bend 2 1 5 123.80563 -0.00006
8 Bend 4 1 5 113.78891 0.00013
9 Torsion 3 2 1 4 -179.76623 0.00003
10 Torsion 3 2 1 5 0.28121 0.00004
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=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 194.2
Time prior to 1st pass: 194.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863439902 -1.17D+03 8.28D-05 5.74D-06 196.7
8.18D-05 5.18D-06
d= 0,ls=0.0,diis 2 -996.6863481438 -4.15D-06 2.22D-05 4.33D-07 199.1
2.37D-05 3.59D-07
d= 0,ls=0.0,diis 3 -996.6863475792 5.65D-07 1.49D-05 1.46D-06 201.6
1.41D-05 1.36D-06
d= 0,ls=0.0,diis 4 -996.6863483315 -7.52D-07 2.89D-06 5.77D-08 204.1
2.48D-06 5.09D-08
Total DFT energy = -996.686348331514
One electron energy = -1711.549318236049
Coulomb energy = 611.676533110181
Exchange-Corr. energy = -67.125814594150
Nuclear repulsion energy = 170.312251388504
Numeric. integr. density = 46.999998175236
Total iterative time = 9.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007470D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007082D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.975874D+00
MO Center= 6.1D-01, -8.9D-01, -6.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562929 2 C s 29 0.462408 2 C s
14 -0.036787 1 C s 41 0.030817 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958725D+00
MO Center= -5.6D-01, -9.1D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563237 1 C s 2 0.462085 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238856D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609825 3 Cl s 57 0.496361 3 Cl s
56 -0.326385 3 Cl s 55 -0.121767 3 Cl s
59 0.063194 3 Cl s 76 0.051905 3 Cl s
14 -0.041343 1 C s 60 -0.029957 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200482D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609977 5 Cl s 102 0.496288 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063065 5 Cl s 121 0.040172 5 Cl s
105 -0.030016 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065587D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.901470 3 Cl py 61 0.630057 3 Cl px
63 -0.554450 3 Cl pz 65 0.243203 3 Cl py
64 0.169985 3 Cl px 66 -0.149585 3 Cl pz
68 0.040026 3 Cl py 67 0.027948 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055594D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.915227 3 Cl px 62 -0.788449 3 Cl py
64 0.246843 3 Cl px 63 -0.241867 3 Cl pz
65 -0.212646 3 Cl py 66 -0.065234 3 Cl pz
67 0.040328 3 Cl px 68 -0.034757 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053909D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.073225 3 Cl pz 61 0.531970 3 Cl px
62 0.288282 3 Cl py 66 0.289442 3 Cl pz
64 0.143469 3 Cl px 65 0.077748 3 Cl py
69 0.047222 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028286D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.957268 5 Cl py 106 -0.764804 5 Cl px
110 0.258261 5 Cl py 109 -0.206336 5 Cl px
108 0.125299 5 Cl pz 113 0.042591 5 Cl py
112 -0.034024 5 Cl px 111 0.033804 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015973D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071763 5 Cl pz 106 0.535325 5 Cl px
111 0.289050 5 Cl pz 107 0.287409 5 Cl py
109 0.144375 5 Cl px 110 0.077513 5 Cl py
114 0.047200 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015412D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.803765 5 Cl px 107 0.719975 5 Cl py
108 -0.594537 5 Cl pz 109 0.216772 5 Cl px
110 0.194173 5 Cl py 111 -0.160344 5 Cl pz
112 0.035368 5 Cl px 113 0.031694 5 Cl py
114 -0.026165 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.518371D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.492263 3 Cl s 60 0.440991 3 Cl s
58 -0.324353 3 Cl s 14 0.284047 1 C s
33 0.251980 2 C s 76 -0.216730 3 Cl s
57 -0.174770 3 Cl s 6 0.135864 1 C s
104 0.130605 5 Cl s 42 0.126940 2 C px
Vector 14 Occ=1.000000D+00 E=-8.009790D-01
MO Center= -8.9D-01, 6.3D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485571 5 Cl s 105 0.448898 5 Cl s
103 -0.322059 5 Cl s 59 -0.235021 3 Cl s
6 0.225277 1 C s 60 -0.204500 3 Cl s
102 -0.174425 5 Cl s 58 0.152869 3 Cl s
121 -0.150790 5 Cl s 41 0.132956 2 C s
Vector 15 Occ=1.000000D+00 E=-6.835264D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.318511 5 Cl s 105 -0.313276 5 Cl s
6 0.300234 1 C s 33 0.300108 2 C s
59 -0.220627 3 Cl s 60 -0.216457 3 Cl s
103 0.206389 5 Cl s 37 0.170205 2 C s
10 0.169034 1 C s 58 0.140986 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.257616D-01
MO Center= 2.7D-01, -4.1D-01, -2.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275403 3 Cl s 41 -0.268178 2 C s
33 0.266489 2 C s 14 0.231984 1 C s
37 0.223936 2 C s 59 -0.222007 3 Cl s
6 -0.218967 1 C s 10 -0.183623 1 C s
71 -0.173918 3 Cl py 91 -0.161289 4 H s
Vector 17 Occ=1.000000D+00 E=-4.518229D-01
MO Center= 2.4D-01, -4.5D-01, 2.3D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.256357 3 Cl py 34 -0.204023 2 C px
7 0.188046 1 C px 62 -0.170124 3 Cl py
60 0.158064 3 Cl s 91 -0.154461 4 H s
116 0.145451 5 Cl py 30 -0.138194 2 C px
3 0.136160 1 C px 68 0.126145 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.338714D-01
MO Center= -8.2D-01, -2.4D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.320156 2 C s 14 -0.263140 1 C s
115 0.248380 5 Cl px 116 -0.234758 5 Cl py
8 0.222916 1 C py 105 -0.203121 5 Cl s
37 -0.171409 2 C s 106 -0.161805 5 Cl px
107 0.153199 5 Cl py 104 -0.151474 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.732270D-01
MO Center= 7.4D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.349912 3 Cl pz 63 -0.215925 3 Cl pz
36 0.188379 2 C pz 75 0.176357 3 Cl pz
70 0.174040 3 Cl px 69 0.158741 3 Cl pz
117 0.134791 5 Cl pz 9 0.132483 1 C pz
32 0.117145 2 C pz 40 0.113664 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.515128D-01
MO Center= 1.0D+00, -1.1D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.396525 1 C s 70 0.388872 3 Cl px
41 -0.384956 2 C s 71 -0.266797 3 Cl py
61 -0.243119 3 Cl px 73 0.210989 3 Cl px
67 0.181998 3 Cl px 37 0.176976 2 C s
62 0.162566 3 Cl py 74 -0.153297 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.212815D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378789 5 Cl pz 72 -0.264444 3 Cl pz
108 -0.233830 5 Cl pz 120 0.215874 5 Cl pz
115 0.189790 5 Cl px 114 0.172642 5 Cl pz
63 0.163326 3 Cl pz 75 -0.154327 3 Cl pz
70 -0.131248 3 Cl px 9 0.127998 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.875183D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.480844 2 C s 14 0.456356 1 C s
115 0.351567 5 Cl px 116 0.336317 5 Cl py
117 -0.266754 5 Cl pz 118 0.228130 5 Cl px
106 -0.215689 5 Cl px 119 0.211599 5 Cl py
107 -0.210227 5 Cl py 120 -0.171290 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.385560D-01
MO Center= -1.3D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.286220 5 Cl pz 72 0.239754 3 Cl pz
36 -0.209882 2 C pz 120 0.198589 5 Cl pz
9 -0.187805 1 C pz 40 -0.178145 2 C pz
75 0.174128 3 Cl pz 108 -0.172934 5 Cl pz
13 -0.152507 1 C pz 115 0.144447 5 Cl px
Vector 24 Occ=1.000000D+00 E=-2.291402D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304645 3 Cl py 37 -0.293600 2 C s
35 0.284854 2 C py 39 0.247979 2 C py
74 -0.230262 3 Cl py 31 0.184829 2 C py
62 0.182797 3 Cl py 34 -0.171663 2 C px
33 -0.169975 2 C s 115 -0.163671 5 Cl px
Vector 25 Occ=0.000000D+00 E=-5.636612D-02
MO Center= 6.3D-03, -6.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.448961 1 C pz 44 -0.432123 2 C pz
40 -0.400022 2 C pz 13 0.394135 1 C pz
36 -0.271069 2 C pz 9 0.263799 1 C pz
15 0.220543 1 C px 42 -0.211481 2 C px
38 -0.197924 2 C px 11 0.195577 1 C px
Vector 26 Occ=0.000000D+00 E=-3.918932D-02
MO Center= 4.2D-01, 1.7D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.398765 2 C s 76 -1.819778 3 Cl s
121 -1.040020 5 Cl s 37 0.575388 2 C s
78 0.535907 3 Cl py 14 0.502344 1 C s
77 0.459639 3 Cl px 43 0.452959 2 C py
15 -0.423333 1 C px 16 0.425108 1 C py
Vector 27 Occ=0.000000D+00 E=-1.454798D-02
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.442537 4 H s 14 -1.516402 1 C s
10 -0.813257 1 C s 15 0.799708 1 C px
121 0.715439 5 Cl s 76 -0.659002 3 Cl s
16 0.572938 1 C py 17 -0.555346 1 C pz
92 0.556149 4 H s 123 -0.376681 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.379725D-03
MO Center= -6.6D-02, 4.5D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.600188 1 C s 41 -7.655152 2 C s
121 -3.099334 5 Cl s 16 2.377068 1 C py
76 1.801287 3 Cl s 42 1.563333 2 C px
43 -1.363020 2 C py 93 1.338992 4 H s
17 -1.083674 1 C pz 123 0.987962 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.980980D-02
MO Center= 9.0D-01, -8.6D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.450925 1 C s 76 -4.581842 3 Cl s
42 3.100373 2 C px 43 2.399083 2 C py
121 2.396897 5 Cl s 16 -2.351784 1 C py
44 -2.192249 2 C pz 93 -1.899002 4 H s
15 1.630690 1 C px 78 1.302470 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.230788D-02
MO Center= -2.1D-01, -6.3D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.754051 2 C s 14 -6.102686 1 C s
15 -3.300784 1 C px 42 -2.158867 2 C px
17 1.631819 1 C pz 121 -1.340402 5 Cl s
93 -1.128896 4 H s 44 0.895859 2 C pz
123 0.875009 5 Cl py 76 -0.713410 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.689438D-02
MO Center= 1.9D-01, -3.0D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.511391 3 Cl pz 17 0.356763 1 C pz
124 0.336806 5 Cl pz 75 -0.265449 3 Cl pz
77 0.259966 3 Cl px 44 0.226471 2 C pz
120 -0.216485 5 Cl pz 15 0.175463 1 C px
122 0.170238 5 Cl px 13 -0.158410 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.138462D-02
MO Center= 1.1D-01, 8.2D-02, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.131472 2 C s 14 -1.977533 1 C s
121 -1.336242 5 Cl s 15 -1.130840 1 C px
16 1.111523 1 C py 42 -1.111225 2 C px
78 -1.001901 3 Cl py 77 0.865785 3 Cl px
122 -0.694965 5 Cl px 76 -0.558723 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.769147D-02
MO Center= 5.5D-02, 7.2D-02, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.545837 1 C s 76 -2.173520 3 Cl s
93 -2.073722 4 H s 16 -1.353251 1 C py
43 1.343913 2 C py 42 1.267315 2 C px
41 -1.010996 2 C s 44 -0.986707 2 C pz
92 -0.846409 4 H s 122 0.652158 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.792113D-02
MO Center= 2.6D-01, -7.5D-02, -9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.033301 3 Cl pz 17 -0.765343 1 C pz
124 -0.562646 5 Cl pz 77 0.531655 3 Cl px
15 -0.374993 1 C px 75 -0.365511 3 Cl pz
44 0.324992 2 C pz 122 -0.302662 5 Cl px
78 0.278518 3 Cl py 120 0.279870 5 Cl pz
Vector 35 Occ=0.000000D+00 E= 8.278170D-02
MO Center= -7.0D-01, -3.1D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.031630 2 C s 14 -9.275872 1 C s
76 -5.072810 3 Cl s 43 3.593131 2 C py
16 -2.284190 1 C py 121 1.657420 5 Cl s
123 -1.256669 5 Cl py 93 1.228101 4 H s
10 1.171990 1 C s 17 1.027450 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.906475D-02
MO Center= -5.3D-01, -2.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.374672 5 Cl pz 44 -0.961163 2 C pz
79 0.902655 3 Cl pz 17 -0.792059 1 C pz
122 0.680425 5 Cl px 42 -0.447610 2 C px
77 0.448660 3 Cl px 120 -0.397982 5 Cl pz
123 0.362392 5 Cl py 15 -0.360506 1 C px
Vector 37 Occ=0.000000D+00 E= 9.798896D-02
MO Center= -8.2D-02, -8.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.728604 1 C s 41 -10.092560 2 C s
15 4.468421 1 C px 16 3.405335 1 C py
121 -3.420117 5 Cl s 93 3.389688 4 H s
17 -3.141778 1 C pz 122 -1.524209 5 Cl px
77 0.939540 3 Cl px 76 -0.845329 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.092412D-01
MO Center= -2.9D-01, 2.5D-01, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.279122 1 C s 41 -5.775151 2 C s
42 3.209543 2 C px 15 2.621202 1 C px
121 2.076687 5 Cl s 123 -1.687878 5 Cl py
78 1.673324 3 Cl py 44 -1.521491 2 C pz
93 -1.317867 4 H s 77 -1.271620 3 Cl px
Vector 39 Occ=0.000000D+00 E= 1.130013D-01
MO Center= -3.0D-01, -1.4D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.250353 2 C s 16 -8.338881 1 C py
14 -7.200852 1 C s 121 6.357877 5 Cl s
43 6.196635 2 C py 76 -5.563284 3 Cl s
93 -4.998358 4 H s 17 1.985326 1 C pz
42 -1.123253 2 C px 44 -1.097767 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311825D-01
MO Center= 1.0D-01, -6.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.795261 2 C pz 17 3.496645 1 C pz
42 -1.880265 2 C px 79 1.802246 3 Cl pz
15 1.732714 1 C px 124 -1.437015 5 Cl pz
43 -1.005347 2 C py 16 0.913408 1 C py
77 0.899695 3 Cl px 122 -0.716673 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.363539D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.831597 2 C s 93 -6.822491 4 H s
15 -6.070806 1 C px 14 -4.289283 1 C s
17 3.615415 1 C pz 42 -3.036274 2 C px
16 -2.150010 1 C py 44 1.870326 2 C pz
43 -1.279181 2 C py 92 -1.277043 4 H s
Vector 42 Occ=0.000000D+00 E= 1.545031D-01
MO Center= 3.2D-01, -5.2D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.119262 1 C s 76 -15.656002 3 Cl s
42 12.101769 2 C px 41 -11.405601 2 C s
44 -7.599451 2 C pz 121 -6.315166 5 Cl s
43 5.856083 2 C py 15 3.404331 1 C px
78 3.237901 3 Cl py 123 2.173882 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.664342D-01
MO Center= -5.0D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.951606 2 C s 14 64.700995 1 C s
15 16.876806 1 C px 42 16.444963 2 C px
17 -8.625882 1 C pz 44 -8.242606 2 C pz
76 2.387909 3 Cl s 77 -1.955987 3 Cl px
93 1.142019 4 H s 122 -1.072610 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.128194D-01
MO Center= 1.6D-01, -1.3D-02, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.824680 3 Cl s 121 -20.976028 5 Cl s
41 -18.361223 2 C s 43 -13.805884 2 C py
16 12.817674 1 C py 14 10.775769 1 C s
42 -8.411145 2 C px 44 7.889833 2 C pz
15 -7.354457 1 C px 123 4.675063 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.219276D-01
MO Center= -5.2D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.257047 2 C s 14 23.856377 1 C s
121 14.289161 5 Cl s 16 -13.328332 1 C py
42 9.705450 2 C px 15 9.021369 1 C px
43 6.840757 2 C py 44 -6.700520 2 C pz
93 -5.819565 4 H s 76 -4.771726 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.694901D-01
MO Center= 2.9D-02, -3.2D-01, 7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -36.211540 2 C s 14 35.070868 1 C s
15 9.127481 1 C px 42 8.643950 2 C px
17 -5.831909 1 C pz 10 -5.431202 1 C s
16 4.684667 1 C py 37 4.481236 2 C s
121 -4.302410 5 Cl s 44 -3.797603 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.292092D-01
MO Center= 2.2D-01, -4.8D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.323078 3 Cl d 0 88 0.313385 3 Cl d 1
41 0.266626 2 C s 133 -0.244214 5 Cl d 1
51 0.225184 2 C d -1 89 -0.215381 3 Cl d 2
75 -0.210405 3 Cl pz 134 0.195751 5 Cl d 2
131 -0.191859 5 Cl d -1 132 -0.182759 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.307414D-01
MO Center= 1.4D-01, -2.1D-01, -1.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.708677 1 C s 76 -4.638466 3 Cl s
42 4.493683 2 C px 16 -4.438941 1 C py
93 -3.581437 4 H s 41 -3.180554 2 C s
44 -3.048638 2 C pz 43 2.984222 2 C py
92 -2.312018 4 H s 78 1.366563 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.533854D-01
MO Center= 8.2D-01, 2.0D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.544135 3 Cl d -1 79 0.501864 3 Cl pz
75 -0.448081 3 Cl pz 44 -0.384792 2 C pz
124 0.283917 5 Cl pz 120 -0.282238 5 Cl pz
131 -0.254680 5 Cl d -1 77 0.251603 3 Cl px
89 0.245890 3 Cl d 2 73 -0.228604 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.578416D-01
MO Center= 2.2D-01, 2.2D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.533946 2 C s 14 -2.716885 1 C s
42 -1.620966 2 C px 16 -1.355667 1 C py
77 1.239612 3 Cl px 73 -1.109851 3 Cl px
118 1.085651 5 Cl px 37 -1.045453 2 C s
43 0.955677 2 C py 92 -0.935320 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744481D-01
MO Center= 5.8D-01, 2.8D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.122472 2 C s 76 -5.030012 3 Cl s
14 -2.989496 1 C s 43 2.324124 2 C py
92 1.431959 4 H s 74 1.260975 3 Cl py
15 1.093501 1 C px 93 1.031231 4 H s
44 -0.903373 2 C pz 123 -0.906940 5 Cl py
Vector 52 Occ=0.000000D+00 E= 3.846317D-01
MO Center= -5.1D-02, 2.1D-01, -3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.859240 3 Cl pz 79 -0.712616 3 Cl pz
73 0.417938 3 Cl px 132 -0.375218 5 Cl d 0
120 -0.354155 5 Cl pz 77 -0.349358 3 Cl px
72 -0.330334 3 Cl pz 124 0.321400 5 Cl pz
133 -0.318783 5 Cl d 1 87 -0.300709 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.874058D-01
MO Center= 2.1D-02, 2.2D-01, -6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.390856 1 C s 41 -6.836031 2 C s
121 -3.624522 5 Cl s 76 3.461012 3 Cl s
16 2.142538 1 C py 43 -2.054630 2 C py
37 1.824722 2 C s 11 -1.252960 1 C px
78 -1.135882 3 Cl py 119 1.021570 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.011302D-01
MO Center= -6.4D-01, 4.1D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.830994 3 Cl pz 79 0.830305 3 Cl pz
17 0.797926 1 C pz 44 -0.788931 2 C pz
124 -0.574859 5 Cl pz 120 0.450560 5 Cl pz
42 -0.438671 2 C px 131 0.431051 5 Cl d -1
73 -0.427671 3 Cl px 77 0.412884 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.041500D-01
MO Center= -7.2D-01, 5.1D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.730894 3 Cl s 10 3.352773 1 C s
121 -2.605954 5 Cl s 37 -2.424672 2 C s
119 2.182205 5 Cl py 43 -2.103904 2 C py
42 -1.869543 2 C px 15 -1.698742 1 C px
44 1.508617 2 C pz 92 -1.470945 4 H s
Vector 56 Occ=0.000000D+00 E= 4.183237D-01
MO Center= -3.9D-01, -1.6D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.793951 2 C s 76 -1.294981 3 Cl s
73 1.267187 3 Cl px 118 -1.113722 5 Cl px
92 -1.071891 4 H s 14 1.009415 1 C s
11 -0.977821 1 C px 10 -0.814138 1 C s
39 0.729336 2 C py 16 -0.713744 1 C py
Vector 57 Occ=0.000000D+00 E= 4.185249D-01
MO Center= -1.7D-01, 3.1D-01, 1.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.341681 5 Cl pz 75 1.120035 3 Cl pz
124 -0.895477 5 Cl pz 118 0.712669 5 Cl px
117 -0.616686 5 Cl pz 79 -0.568957 3 Cl pz
72 -0.544038 3 Cl pz 73 0.509423 3 Cl px
122 -0.469736 5 Cl px 119 0.375617 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.520390D-01
MO Center= 6.7D-03, -2.4D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.518327 2 C s 76 -6.600403 3 Cl s
14 -4.716982 1 C s 16 -4.653057 1 C py
43 3.332699 2 C py 93 -2.804905 4 H s
121 2.570350 5 Cl s 17 2.017309 1 C pz
37 2.021980 2 C s 74 1.810396 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.645026D-01
MO Center= -2.7D-01, 1.5D-01, 9.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.336354 5 Cl pz 75 -0.997743 3 Cl pz
124 -0.881207 5 Cl pz 118 0.669342 5 Cl px
117 -0.614669 5 Cl pz 79 0.574958 3 Cl pz
73 -0.499886 3 Cl px 72 0.452831 3 Cl pz
122 -0.440573 5 Cl px 119 0.357983 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.841257D-01
MO Center= -1.8D-01, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.381200 1 C s 76 -6.258060 3 Cl s
41 -5.113422 2 C s 42 4.757536 2 C px
16 -3.834574 1 C py 121 3.533496 5 Cl s
15 3.112099 1 C px 44 -3.115350 2 C pz
43 2.739709 2 C py 93 -2.163913 4 H s
Vector 61 Occ=0.000000D+00 E= 4.950898D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.012601 1 C pz 17 -0.815828 1 C pz
75 -0.588757 3 Cl pz 9 -0.541171 1 C pz
124 0.529573 5 Cl pz 40 0.520739 2 C pz
11 0.513294 1 C px 79 0.504689 3 Cl pz
15 -0.422187 1 C px 120 -0.394275 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.038531D-01
MO Center= -4.7D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.893067 1 C s 16 -8.176949 1 C py
121 7.818922 5 Cl s 76 -6.577313 3 Cl s
41 -5.888828 2 C s 43 5.673319 2 C py
92 -5.240311 4 H s 42 4.730170 2 C px
44 -3.890146 2 C pz 15 3.512373 1 C px
Vector 63 Occ=0.000000D+00 E= 5.412091D-01
MO Center= 6.1D-01, -1.1D+00, -5.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.069928 1 C s 41 -13.425467 2 C s
42 4.579840 2 C px 76 -4.575663 3 Cl s
10 4.367045 1 C s 15 4.229013 1 C px
38 4.151155 2 C px 92 2.839153 4 H s
17 -2.719456 1 C pz 11 2.617525 1 C px
Vector 64 Occ=0.000000D+00 E= 5.678121D-01
MO Center= 6.3D-02, -5.3D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.515149 3 Cl s 41 -9.929238 2 C s
121 -8.709414 5 Cl s 16 5.335134 1 C py
14 5.130712 1 C s 43 -4.420050 2 C py
11 -4.291827 1 C px 10 -4.055298 1 C s
37 3.368446 2 C s 38 -3.251468 2 C px
Vector 65 Occ=0.000000D+00 E= 5.730827D-01
MO Center= 2.2D-01, -1.1D+00, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.817691 2 C pz 44 -1.790092 2 C pz
17 1.378886 1 C pz 13 -1.009847 1 C pz
79 0.972039 3 Cl pz 38 0.922201 2 C px
42 -0.909835 2 C px 75 -0.899095 3 Cl pz
15 0.671615 1 C px 36 -0.598231 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.935487D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.393936 3 Cl s 92 -3.264988 4 H s
10 3.231831 1 C s 37 2.969841 2 C s
42 2.843604 2 C px 41 -2.474304 2 C s
14 2.421720 1 C s 43 2.088190 2 C py
12 -2.034710 1 C py 44 -1.985744 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.338477D-01
MO Center= -1.7D-01, -5.5D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.290325 1 C pz 41 1.152799 2 C s
11 0.877437 1 C px 14 -0.845005 1 C s
17 -0.757338 1 C pz 120 -0.749229 5 Cl pz
40 -0.733662 2 C pz 44 0.595549 2 C pz
76 -0.584821 3 Cl s 15 -0.554575 1 C px
Vector 68 Occ=0.000000D+00 E= 6.355426D-01
MO Center= 1.5D-01, -2.6D-01, -1.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.587656 2 C s 14 -6.154732 1 C s
76 -4.529510 3 Cl s 10 3.526262 1 C s
38 2.481763 2 C px 121 2.248542 5 Cl s
37 -2.082827 2 C s 43 1.746292 2 C py
16 -1.656390 1 C py 40 -1.430181 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.886215D-01
MO Center= -7.9D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.436950 5 Cl s 16 -5.484862 1 C py
41 -4.811971 2 C s 15 4.264569 1 C px
76 -3.978215 3 Cl s 43 3.333618 2 C py
42 2.803399 2 C px 44 -2.300552 2 C pz
92 -2.206625 4 H s 10 1.859152 1 C s
Vector 70 Occ=0.000000D+00 E= 7.268170D-01
MO Center= 4.5D-02, -5.6D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.341775 2 C s 14 -10.912515 1 C s
76 -9.832407 3 Cl s 121 4.284452 5 Cl s
43 3.703123 2 C py 12 -2.430709 1 C py
10 2.396883 1 C s 91 -2.108909 4 H s
16 -1.969547 1 C py 77 1.519461 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.510187D-01
MO Center= 1.8D-01, -5.2D-01, 4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.904491 1 C s 41 -15.928053 2 C s
10 -9.614029 1 C s 37 9.281824 2 C s
42 6.965288 2 C px 76 -5.296318 3 Cl s
15 5.164305 1 C px 38 -4.828064 2 C px
44 -4.107499 2 C pz 11 -3.672027 1 C px
Vector 72 Occ=0.000000D+00 E= 7.777701D-01
MO Center= 7.2D-02, -6.0D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.778103 2 C s 14 19.306870 1 C s
10 -8.617595 1 C s 15 6.486092 1 C px
37 6.485972 2 C s 42 5.883508 2 C px
121 3.413477 5 Cl s 44 -3.304883 2 C pz
17 -2.915367 1 C pz 38 -2.863672 2 C px
Vector 73 Occ=0.000000D+00 E= 8.283406D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.652465 1 C s 41 -15.841350 2 C s
37 9.418971 2 C s 10 -6.800376 1 C s
42 4.088240 2 C px 15 3.595888 1 C px
11 -3.476693 1 C px 121 -3.248662 5 Cl s
16 2.737845 1 C py 17 -2.547751 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.446108D-01
MO Center= 1.7D-01, -8.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.223766 2 C pz 13 -0.845872 1 C pz
75 -0.770167 3 Cl pz 99 0.645600 4 H pz
38 0.548211 2 C px 44 -0.549338 2 C pz
11 -0.521425 1 C px 79 0.450340 3 Cl pz
87 -0.446792 3 Cl d 0 51 0.443836 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.811889D-01
MO Center= -6.0D-01, -8.1D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.340597 1 C pz 99 -0.715350 4 H pz
40 -0.693681 2 C pz 11 0.667854 1 C px
120 -0.646818 5 Cl pz 131 0.438270 5 Cl d -1
17 -0.433930 1 C pz 53 -0.432651 2 C d 1
52 -0.360638 2 C d 0 97 -0.358015 4 H px
Vector 76 Occ=0.000000D+00 E= 9.806221D-01
MO Center= -6.3D-01, -5.9D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.939263 5 Cl s 76 -2.922067 3 Cl s
37 -2.433979 2 C s 11 2.208213 1 C px
14 -1.958410 1 C s 16 -1.908698 1 C py
12 -1.469469 1 C py 10 1.375557 1 C s
60 1.376030 3 Cl s 42 1.334501 2 C px
Vector 77 Occ=0.000000D+00 E= 1.071499D+00
MO Center= 1.1D+00, -7.2D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.787365 3 Cl s 60 -4.849374 3 Cl s
37 4.181046 2 C s 14 -4.088479 1 C s
43 -2.924349 2 C py 41 -2.819613 2 C s
42 -2.800510 2 C px 59 2.539386 3 Cl s
16 2.449465 1 C py 44 2.180688 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.131022D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.291802 1 C d 0 99 -1.026550 4 H pz
40 0.884664 2 C pz 24 -0.869464 1 C d -1
13 -0.736852 1 C pz 23 -0.724096 1 C d -2
38 0.648528 2 C px 53 0.616470 2 C d 1
26 0.613061 1 C d 1 51 0.592344 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.133548D+00
MO Center= -1.1D+00, -2.5D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.930210 2 C s 11 -5.566282 1 C px
41 -4.858665 2 C s 105 -4.782044 5 Cl s
10 -4.373002 1 C s 121 4.255274 5 Cl s
15 2.820496 1 C px 38 -2.401676 2 C px
13 2.176808 1 C pz 104 2.092286 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.190444D+00
MO Center= 4.0D-01, -7.7D-01, 4.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.426172 1 C s 14 -9.456271 1 C s
37 -7.088588 2 C s 41 6.466194 2 C s
38 6.321671 2 C px 11 4.456396 1 C px
60 -4.254939 3 Cl s 40 -3.478115 2 C pz
42 -2.862427 2 C px 13 -2.416449 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.204207D+00
MO Center= 1.4D-01, -8.1D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.359717 2 C d 0 26 0.905760 1 C d 1
13 -0.893593 1 C pz 53 0.876758 2 C d 1
40 0.799643 2 C pz 24 0.731145 1 C d -1
27 -0.716893 1 C d 2 25 0.697402 1 C d 0
50 -0.659625 2 C d -2 11 -0.573941 1 C px
Vector 82 Occ=0.000000D+00 E= 1.244143D+00
MO Center= -2.8D-01, -8.1D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.561483 2 C s 14 7.749161 1 C s
10 -7.084841 1 C s 41 -5.896985 2 C s
92 -3.259894 4 H s 60 -2.993154 3 Cl s
12 -2.939678 1 C py 105 2.649405 5 Cl s
39 2.501646 2 C py 16 -2.271809 1 C py
Vector 83 Occ=0.000000D+00 E= 1.315859D+00
MO Center= -4.8D-01, -6.8D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.908289 5 Cl s 16 2.007490 1 C py
10 -1.947229 1 C s 121 -1.785868 5 Cl s
14 -1.770471 1 C s 37 -1.747542 2 C s
6 1.655490 1 C s 33 1.615103 2 C s
38 1.489505 2 C px 12 -1.401766 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427372D+00
MO Center= -5.6D-01, -1.0D+00, 5.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.002663 1 C s 91 -4.508452 4 H s
92 -2.668177 4 H s 121 2.417039 5 Cl s
14 -2.377865 1 C s 98 -1.978729 4 H py
27 -1.706111 1 C d 2 16 -1.623396 1 C py
11 -1.525128 1 C px 8 -1.422181 1 C py
Vector 85 Occ=0.000000D+00 E= 1.438844D+00
MO Center= -2.1D-01, -1.2D+00, 4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.691626 1 C s 41 7.522671 2 C s
37 -6.751969 2 C s 14 -6.707448 1 C s
38 2.814484 2 C px 121 2.542810 5 Cl s
91 -2.437809 4 H s 92 -2.416938 4 H s
16 -2.231395 1 C py 11 2.191578 1 C px
Vector 86 Occ=0.000000D+00 E= 1.671533D+00
MO Center= 2.5D-01, -9.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.660985 1 C s 41 -10.219546 2 C s
37 9.771222 2 C s 10 -5.318081 1 C s
42 3.552652 2 C px 60 -3.335002 3 Cl s
23 3.250981 1 C d -2 15 2.896556 1 C px
50 2.768544 2 C d -2 44 -2.091552 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141638D+00
MO Center= 4.9D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.501529 3 Cl pz 69 1.378570 3 Cl pz
117 -1.033689 5 Cl pz 114 0.974698 5 Cl pz
75 0.874794 3 Cl pz 70 -0.752286 3 Cl px
67 0.689785 3 Cl px 120 0.576126 5 Cl pz
63 -0.540245 3 Cl pz 115 -0.516797 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184221D+00
MO Center= 8.8D-01, 3.3D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.585067 2 C s 14 -1.968728 1 C s
37 -1.745395 2 C s 71 -1.469619 3 Cl py
10 1.323139 1 C s 70 1.258939 3 Cl px
67 -1.197900 3 Cl px 68 1.202669 3 Cl py
38 0.912943 2 C px 73 -0.851450 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200408D+00
MO Center= -5.2D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.530848 5 Cl pz 114 -1.384736 5 Cl pz
72 -1.095221 3 Cl pz 69 0.962386 3 Cl pz
120 -0.929096 5 Cl pz 115 0.762293 5 Cl px
112 -0.689685 5 Cl px 75 0.670236 3 Cl pz
70 -0.544160 3 Cl px 108 0.539010 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.218166D+00
MO Center= -9.9D-02, 3.5D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.795658 1 C s 41 -1.550742 2 C s
76 -1.355851 3 Cl s 15 1.178387 1 C px
91 -1.121814 4 H s 115 -1.068370 5 Cl px
42 1.052276 2 C px 112 0.925774 5 Cl px
37 0.888031 2 C s 121 0.871622 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237214D+00
MO Center= 1.3D+00, 2.1D-01, -7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.694499 3 Cl d -1 83 0.542450 3 Cl d 1
84 -0.477880 3 Cl d 2 86 -0.467346 3 Cl d -1
88 -0.356017 3 Cl d 1 89 0.315941 3 Cl d 2
127 -0.223003 5 Cl d 0 117 -0.221798 5 Cl pz
82 0.220438 3 Cl d 0 114 0.199520 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250273D+00
MO Center= 3.8D-02, 3.2D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.959293 5 Cl py 14 0.944505 1 C s
113 0.862072 5 Cl py 42 0.784875 2 C px
76 -0.762893 3 Cl s 41 -0.727890 2 C s
119 0.574068 5 Cl py 91 -0.560899 4 H s
70 -0.547195 3 Cl px 82 -0.462106 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275365D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.764906 5 Cl d 0 132 -0.506868 5 Cl d 0
125 -0.409450 5 Cl d -2 128 0.401288 5 Cl d 1
126 -0.364451 5 Cl d -1 130 0.271634 5 Cl d -2
133 -0.265144 5 Cl d 1 44 -0.246452 2 C pz
72 0.246120 3 Cl pz 131 0.242876 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.299139D+00
MO Center= -2.6D-01, 2.9D-01, 5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.185643 2 C s 14 -6.296921 1 C s
15 -1.584392 1 C px 42 -1.321875 2 C px
37 -1.250774 2 C s 71 -1.196033 3 Cl py
76 -1.038598 3 Cl s 17 0.936245 1 C pz
68 0.843143 3 Cl py 10 0.741552 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308477D+00
MO Center= -7.2D-01, 4.5D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.025217 5 Cl s 16 -1.568041 1 C py
14 -1.250704 1 C s 115 -1.055302 5 Cl px
116 0.886278 5 Cl py 112 0.864582 5 Cl px
93 -0.763178 4 H s 113 -0.703235 5 Cl py
71 0.653928 3 Cl py 76 0.632453 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366553D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.620797 3 Cl d 0 87 -0.547478 3 Cl d 0
126 -0.473112 5 Cl d -1 81 -0.384774 3 Cl d -1
131 0.381147 5 Cl d -1 80 -0.362978 3 Cl d -2
86 0.342628 3 Cl d -1 128 -0.342164 5 Cl d 1
85 0.321164 3 Cl d -2 129 0.310821 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414086D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642649 5 Cl d -1 131 -0.581519 5 Cl d -1
82 0.478641 3 Cl d 0 87 -0.474569 3 Cl d 0
128 0.401171 5 Cl d 1 129 -0.383166 5 Cl d 2
133 -0.368104 5 Cl d 1 134 0.349388 5 Cl d 2
13 -0.327284 1 C pz 40 0.314309 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.420584D+00
MO Center= 3.4D-01, 2.5D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.533557 3 Cl s 121 -3.109306 5 Cl s
16 2.537778 1 C py 43 -2.412767 2 C py
10 -2.315222 1 C s 37 2.079833 2 C s
42 -1.898743 2 C px 44 1.593277 2 C pz
14 -1.281843 1 C s 15 -1.255078 1 C px
Vector 99 Occ=0.000000D+00 E= 2.422297D+00
MO Center= 5.7D-01, 2.2D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.507418 2 C s 14 -4.260101 1 C s
76 -3.668401 3 Cl s 121 3.175174 5 Cl s
37 -2.664484 2 C s 16 -2.062239 1 C py
43 1.749584 2 C py 10 1.619660 1 C s
71 -1.085496 3 Cl py 23 -0.993646 1 C d -2
Vector 100 Occ=0.000000D+00 E= 2.449193D+00
MO Center= -7.5D-01, 2.2D-01, 3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.686733 1 C s 37 -3.490675 2 C s
11 1.859624 1 C px 38 1.727003 2 C px
14 -1.335650 1 C s 91 -1.322088 4 H s
13 -0.939243 1 C pz 16 0.915688 1 C py
76 0.888281 3 Cl s 129 0.797698 5 Cl d 2
Vector 101 Occ=0.000000D+00 E= 2.546319D+00
MO Center= -4.5D-01, -3.7D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.479676 1 C s 41 -4.143434 2 C s
91 2.268154 4 H s 12 1.905900 1 C py
37 1.603319 2 C s 60 -1.464155 3 Cl s
105 -1.422649 5 Cl s 121 -0.916708 5 Cl s
71 0.869400 3 Cl py 42 0.821738 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588420D+00
MO Center= 1.1D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.027098 2 C pz 9 0.885598 1 C pz
32 -0.843255 2 C pz 5 -0.734563 1 C pz
34 0.511287 2 C px 40 -0.502677 2 C pz
7 0.440496 1 C px 30 -0.420259 2 C px
3 -0.369152 1 C px 72 -0.347741 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.709371D+00
MO Center= 9.8D-02, -9.5D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.268085 1 C s 41 -8.047880 2 C s
10 -5.061587 1 C s 91 3.833219 4 H s
60 1.968586 3 Cl s 39 -1.710216 2 C py
38 -1.622160 2 C px 12 1.579483 1 C py
42 1.534355 2 C px 40 1.270145 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734208D+00
MO Center= -2.5D-01, -1.9D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.082872 1 C s 41 -6.690670 2 C s
10 -5.954597 1 C s 37 5.588477 2 C s
60 -3.504490 3 Cl s 105 2.954774 5 Cl s
42 2.013863 2 C px 116 -1.970289 5 Cl py
71 1.722538 3 Cl py 39 1.586959 2 C py
Vector 105 Occ=0.000000D+00 E= 2.760910D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.240651 1 C pz 36 -1.123429 2 C pz
5 -0.855862 1 C pz 32 0.753819 2 C pz
7 0.620783 1 C px 34 -0.561749 2 C px
17 0.504021 1 C pz 13 -0.481627 1 C pz
44 -0.483252 2 C pz 40 0.455628 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921538D+00
MO Center= -4.1D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.226504 2 C s 41 -4.884274 2 C s
14 3.657167 1 C s 10 -3.291595 1 C s
91 -1.784472 4 H s 11 -1.692687 1 C px
15 1.574905 1 C px 12 -1.549760 1 C py
60 -1.277838 3 Cl s 13 1.265391 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.974057D+00
MO Center= 1.0D-01, -8.6D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.335991 2 C s 14 -3.471902 1 C s
37 -2.348291 2 C s 10 2.021480 1 C s
15 -1.370467 1 C px 42 -1.108025 2 C px
60 0.948089 3 Cl s 11 0.896732 1 C px
35 -0.873164 2 C py 26 0.813104 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974360D+00
MO Center= 8.0D-02, -9.1D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.517357 2 C s 14 -1.214665 1 C s
37 -0.837903 2 C s 10 0.720525 1 C s
21 -0.520751 1 C d 1 26 0.497849 1 C d 1
49 -0.497836 2 C d 2 15 -0.490888 1 C px
42 -0.470453 2 C px 20 -0.440064 1 C d 0
Vector 109 Occ=0.000000D+00 E= 3.101614D+00
MO Center= -9.1D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.420217 2 C s 14 4.985276 1 C s
37 3.748465 2 C s 10 -2.988537 1 C s
91 1.780977 4 H s 8 1.121243 1 C py
42 1.080853 2 C px 60 -1.023059 3 Cl s
15 0.947658 1 C px 11 -0.906013 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103257D+00
MO Center= 3.6D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.580664 1 C d -1 46 0.576024 2 C d -1
47 -0.447432 2 C d 0 45 0.367832 2 C d -2
24 -0.314575 1 C d -1 22 -0.308247 1 C d 2
52 0.309717 2 C d 0 21 0.304209 1 C d 1
51 -0.272815 2 C d -1 13 -0.224762 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.208996D+00
MO Center= -3.6D-01, -8.9D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.378827 2 C s 105 -2.038076 5 Cl s
11 -1.580979 1 C px 41 -1.566019 2 C s
8 1.517003 1 C py 116 1.273352 5 Cl py
14 1.237651 1 C s 7 -1.096388 1 C px
23 -1.060557 1 C d -2 115 -0.987952 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273864D+00
MO Center= 5.7D-02, -9.4D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.103791 3 Cl s 37 -1.490709 2 C s
91 1.407169 4 H s 10 -1.276756 1 C s
8 1.197889 1 C py 92 1.090910 4 H s
98 0.949111 4 H py 16 0.921256 1 C py
39 -0.911322 2 C py 70 -0.897082 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.288583D+00
MO Center= 1.2D-01, -7.9D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.912906 1 C s 14 -4.377247 1 C s
41 2.656219 2 C s 37 -2.432711 2 C s
91 -1.822755 4 H s 34 1.567160 2 C px
105 -1.486958 5 Cl s 38 1.053750 2 C px
42 -0.939130 2 C px 36 -0.904650 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.300555D+00
MO Center= -3.2D-02, -9.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.628879 2 C d -1 24 -0.624155 1 C d -1
19 0.613030 1 C d -1 51 0.550871 2 C d -1
13 -0.343754 1 C pz 40 0.345366 2 C pz
18 0.336110 1 C d -2 50 0.322570 2 C d -2
23 -0.318458 1 C d -2 52 -0.312130 2 C d 0
Vector 115 Occ=0.000000D+00 E= 3.360199D+00
MO Center= -4.2D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.040186 2 C s 10 -5.234662 1 C s
14 4.731264 1 C s 41 -4.311086 2 C s
38 -2.431607 2 C px 11 -1.922445 1 C px
42 1.475921 2 C px 7 -1.436029 1 C px
13 1.188653 1 C pz 40 1.065065 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.545283D+00
MO Center= 2.2D-04, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.951991 2 C pz 41 -0.954286 2 C s
14 0.852370 1 C s 11 -0.820840 1 C px
27 -0.686517 1 C d 2 52 0.666077 2 C d 0
47 -0.626222 2 C d 0 53 0.523591 2 C d 1
37 0.507743 2 C s 48 -0.490985 2 C d 1
Vector 117 Occ=0.000000D+00 E= 3.545701D+00
MO Center= -1.5D-01, -8.4D-01, 3.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.988435 2 C s 14 -4.452894 1 C s
38 2.756847 2 C px 37 -2.624278 2 C s
11 2.471477 1 C px 60 -2.421061 3 Cl s
10 2.375785 1 C s 91 2.191969 4 H s
7 1.999295 1 C px 8 1.717586 1 C py
Vector 118 Occ=0.000000D+00 E= 3.708241D+00
MO Center= -8.2D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.491819 2 C s 14 -2.729049 1 C s
23 -1.980751 1 C d -2 121 1.779892 5 Cl s
76 -1.522527 3 Cl s 50 -1.428297 2 C d -2
37 -1.269105 2 C s 16 -1.220607 1 C py
12 -1.154727 1 C py 39 1.128406 2 C py
Vector 119 Occ=0.000000D+00 E= 3.842649D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.017926 4 H pz 99 -0.853728 4 H pz
94 0.509786 4 H px 97 -0.427748 4 H px
13 0.352398 1 C pz 19 0.319510 1 C d -1
20 -0.310157 1 C d 0 24 -0.302400 1 C d -1
25 0.299025 1 C d 0 95 0.273663 4 H py
Vector 120 Occ=0.000000D+00 E= 3.946177D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.432676 1 C s 37 -2.958576 2 C s
11 2.563916 1 C px 38 1.901059 2 C px
121 1.219724 5 Cl s 40 -1.079475 2 C pz
97 -1.067403 4 H px 13 -1.046835 1 C pz
94 1.042402 4 H px 12 -0.883672 1 C py
Vector 121 Occ=0.000000D+00 E= 4.351050D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.657205 1 C s 7 -1.363399 1 C px
91 -1.346227 4 H s 37 -1.325743 2 C s
34 -1.273286 2 C px 60 1.107226 3 Cl s
76 -1.089341 3 Cl s 121 0.991705 5 Cl s
92 -0.907458 4 H s 105 -0.897399 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.793912D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.964878 1 C s 41 1.620267 2 C s
92 -1.369886 4 H s 14 -1.325689 1 C s
16 -1.267147 1 C py 7 1.239681 1 C px
34 1.123092 2 C px 60 -1.038263 3 Cl s
8 0.968889 1 C py 121 0.958942 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.581788D+00
MO Center= 2.6D-01, 3.4D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.556453 1 C s 58 2.454149 3 Cl s
57 -2.051617 3 Cl s 103 2.050786 5 Cl s
76 -1.976463 3 Cl s 102 -1.718735 5 Cl s
59 -1.598338 3 Cl s 60 1.401647 3 Cl s
104 -1.336523 5 Cl s 121 -1.261580 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.682104D+00
MO Center= -3.0D-01, 3.7D-01, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.472557 3 Cl s 103 2.474565 5 Cl s
58 -2.085326 3 Cl s 121 -2.078882 5 Cl s
102 -2.057287 5 Cl s 57 1.728406 3 Cl s
104 -1.637441 5 Cl s 14 -1.460965 1 C s
59 1.381264 3 Cl s 42 -1.337366 2 C px
Vector 125 Occ=0.000000D+00 E= 2.315828D+01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.686911 2 C s 28 -1.562328 2 C s
14 1.453693 1 C s 2 1.386213 1 C s
1 -1.284584 1 C s 41 -1.205129 2 C s
42 0.562717 2 C px 33 -0.532158 2 C s
91 0.529516 4 H s 37 0.462962 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376802D+01
MO Center= -8.9D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.736737 1 C s 1 -1.571792 1 C s
29 -1.428833 2 C s 28 1.292800 2 C s
6 -0.679931 1 C s 33 0.546612 2 C s
10 -0.501123 1 C s 34 -0.437900 2 C px
14 -0.405874 1 C s 7 -0.382170 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558077D+01
MO Center= -7.7D-03, 3.6D-01, -9.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.124015 3 Cl pz 63 2.103425 3 Cl pz
111 2.107983 5 Cl pz 108 2.086787 5 Cl pz
69 -1.494066 3 Cl pz 114 -1.478023 5 Cl pz
64 1.061438 3 Cl px 61 1.051150 3 Cl px
109 1.053858 5 Cl px 106 1.043262 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569038D+01
MO Center= 7.8D-01, 2.9D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.204684 3 Cl py 62 2.185802 3 Cl py
64 -1.985242 3 Cl px 61 -1.967855 3 Cl px
68 -1.568922 3 Cl py 67 1.405009 3 Cl px
109 1.159138 5 Cl px 106 1.148504 5 Cl px
110 1.025409 5 Cl py 107 1.016117 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569483D+01
MO Center= -2.6D-02, 3.6D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.150251 5 Cl pz 66 2.128017 3 Cl pz
108 -2.130912 5 Cl pz 63 2.109641 3 Cl pz
114 1.521373 5 Cl pz 69 -1.510509 3 Cl pz
109 -1.030430 5 Cl px 106 -1.021167 5 Cl px
64 1.001971 3 Cl px 61 0.993325 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584624D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.594310 1 C s 41 -2.354986 2 C s
109 -1.914271 5 Cl px 106 -1.899767 5 Cl px
110 -1.795269 5 Cl py 107 -1.781809 5 Cl py
111 1.439572 5 Cl pz 108 1.428704 5 Cl pz
112 1.370648 5 Cl px 65 1.317645 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664450D+01
MO Center= -3.8D-01, 3.6D-01, 9.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.143704 5 Cl py 110 2.143442 5 Cl py
106 -1.728911 5 Cl px 109 -1.728952 5 Cl px
113 -1.643009 5 Cl py 62 1.385512 3 Cl py
65 1.384360 3 Cl py 61 1.343765 3 Cl px
64 1.343084 3 Cl px 112 1.321891 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718415D+01
MO Center= 3.5D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.932968 2 C s 14 -2.583826 1 C s
37 -2.543132 2 C s 60 1.963426 3 Cl s
10 1.944756 1 C s 61 -1.777554 3 Cl px
64 -1.767753 3 Cl px 62 -1.743127 3 Cl py
65 -1.733354 3 Cl py 107 1.696567 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148796D+02
MO Center= 2.4D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.463294 3 Cl s 101 1.241386 5 Cl s
55 -1.176057 3 Cl s 57 -1.112331 3 Cl s
100 -0.997875 5 Cl s 102 -0.942427 5 Cl s
58 0.762428 3 Cl s 103 0.644332 5 Cl s
14 0.562767 1 C s 76 -0.443831 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149889D+02
MO Center= -2.8D-01, 3.8D-01, 3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.463907 5 Cl s 56 -1.242473 3 Cl s
100 -1.176188 5 Cl s 102 -1.115533 5 Cl s
55 0.998107 3 Cl s 57 0.948052 3 Cl s
103 0.768666 5 Cl s 58 -0.655066 3 Cl s
76 0.575407 3 Cl s 121 -0.483286 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007460D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007076D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.963014D+00
MO Center= 6.0D-01, -8.9D-01, -6.4D-02, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.561042 2 C s 29 0.460514 2 C s
1 0.052071 1 C s 2 0.043216 1 C s
14 -0.034225 1 C s 41 0.029105 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959110D+00
MO Center= -5.5D-01, -9.1D-01, 5.2D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560848 1 C s 2 0.460235 1 C s
28 -0.052306 2 C s 29 -0.042475 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237833D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610027 3 Cl s 57 0.496262 3 Cl s
56 -0.326373 3 Cl s 55 -0.121764 3 Cl s
59 0.062948 3 Cl s 76 0.051644 3 Cl s
14 -0.041047 1 C s 60 -0.029785 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.199855D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610103 5 Cl s 102 0.496228 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062915 5 Cl s 121 0.040057 5 Cl s
105 -0.029925 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064432D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.816079 3 Cl py 61 0.720293 3 Cl px
63 -0.576487 3 Cl pz 65 0.220176 3 Cl py
64 0.194330 3 Cl px 66 -0.155533 3 Cl pz
68 0.036199 3 Cl py 67 0.031938 3 Cl px
69 -0.025565 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053291D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.869313 3 Cl py 61 0.858771 3 Cl px
65 -0.234462 3 Cl py 64 0.231618 3 Cl px
63 -0.157590 3 Cl pz 66 -0.042503 3 Cl pz
68 -0.038244 3 Cl py 67 0.037752 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053179D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.077328 3 Cl pz 61 0.511272 3 Cl px
62 0.309774 3 Cl py 66 0.290560 3 Cl pz
64 0.137892 3 Cl px 65 0.083547 3 Cl py
69 0.047377 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026515D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.975705 5 Cl py 106 -0.743778 5 Cl px
110 0.263238 5 Cl py 109 -0.200667 5 Cl px
108 0.109448 5 Cl pz 113 0.043331 5 Cl py
112 -0.033024 5 Cl px 111 0.029529 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015685D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071174 5 Cl pz 106 0.535994 5 Cl px
107 0.288430 5 Cl py 111 0.288899 5 Cl pz
109 0.144559 5 Cl px 110 0.077791 5 Cl py
114 0.047164 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.014937D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.822903 5 Cl px 107 0.694448 5 Cl py
108 -0.598755 5 Cl pz 109 0.221940 5 Cl px
110 0.187293 5 Cl py 111 -0.161486 5 Cl pz
112 0.036198 5 Cl px 113 0.030556 5 Cl py
114 -0.026340 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.430526D-01
MO Center= 9.9D-01, -1.1D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.495731 3 Cl s 60 0.450457 3 Cl s
58 -0.327472 3 Cl s 14 0.276235 1 C s
33 0.227376 2 C s 76 -0.207295 3 Cl s
57 -0.177268 3 Cl s 104 0.140269 5 Cl s
6 0.134551 1 C s 105 0.125042 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.973476D-01
MO Center= -8.8D-01, 6.2D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483129 5 Cl s 105 0.445314 5 Cl s
103 -0.320445 5 Cl s 59 -0.236911 3 Cl s
6 0.226267 1 C s 60 -0.207591 3 Cl s
102 -0.174089 5 Cl s 58 0.154514 3 Cl s
41 0.147458 2 C s 121 -0.147826 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.726366D-01
MO Center= -2.9D-01, -5.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.321965 5 Cl s 6 0.320180 1 C s
105 -0.318796 5 Cl s 33 0.275405 2 C s
103 0.208216 5 Cl s 59 -0.197237 3 Cl s
60 -0.195878 3 Cl s 10 0.192414 1 C s
37 0.144581 2 C s 58 0.126080 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.168547D-01
MO Center= 2.5D-01, -4.3D-01, -8.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.274121 3 Cl s 41 -0.270735 2 C s
33 0.260638 2 C s 14 0.236198 1 C s
59 -0.220273 3 Cl s 37 0.218595 2 C s
6 -0.197676 1 C s 10 -0.171895 1 C s
91 -0.167351 4 H s 71 -0.160908 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.437561D-01
MO Center= 2.9D-01, -3.4D-01, -5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.249928 3 Cl py 7 0.195426 1 C px
34 -0.188129 2 C px 60 0.171528 3 Cl s
116 0.169420 5 Cl py 62 -0.166288 3 Cl py
70 0.141319 3 Cl px 3 0.138644 1 C px
72 -0.137019 3 Cl pz 30 -0.130548 2 C px
Vector 18 Occ=1.000000D+00 E=-4.218733D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.287896 2 C s 115 0.261823 5 Cl px
8 0.241824 1 C py 14 -0.235696 1 C s
116 -0.234807 5 Cl py 105 -0.196374 5 Cl s
106 -0.170211 5 Cl px 4 0.160563 1 C py
107 0.153591 5 Cl py 37 -0.146759 2 C s
Vector 19 Occ=1.000000D+00 E=-3.672966D-01
MO Center= 6.9D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.352793 3 Cl pz 63 -0.217314 3 Cl pz
75 0.181705 3 Cl pz 70 0.175524 3 Cl px
36 0.168797 2 C pz 69 0.159726 3 Cl pz
117 0.149655 5 Cl pz 9 0.138428 1 C pz
61 -0.108173 3 Cl px 32 0.107133 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.373047D-01
MO Center= 1.3D+00, -7.3D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484857 1 C s 41 -0.472043 2 C s
70 0.404715 3 Cl px 71 -0.313938 3 Cl py
61 -0.249136 3 Cl px 73 0.229059 3 Cl px
62 0.196059 3 Cl py 67 0.186127 3 Cl px
74 -0.184719 3 Cl py 37 0.182587 2 C s
Vector 21 Occ=1.000000D+00 E=-3.204651D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371932 5 Cl pz 72 -0.274011 3 Cl pz
108 -0.229717 5 Cl pz 120 0.212494 5 Cl pz
115 0.186362 5 Cl px 63 0.169064 3 Cl pz
114 0.169582 5 Cl pz 75 -0.159956 3 Cl pz
70 -0.135709 3 Cl px 9 0.129035 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.852506D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.487336 2 C s 14 0.468388 1 C s
115 0.356573 5 Cl px 116 0.330786 5 Cl py
117 -0.267770 5 Cl pz 118 0.232437 5 Cl px
106 -0.219002 5 Cl px 119 0.210310 5 Cl py
107 -0.206445 5 Cl py 120 -0.173099 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.323081D-01
MO Center= -2.4D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291752 5 Cl pz 72 0.219422 3 Cl pz
9 -0.209292 1 C pz 120 0.207377 5 Cl pz
36 -0.190940 2 C pz 13 -0.178445 1 C pz
108 -0.176470 5 Cl pz 40 -0.160969 2 C pz
75 0.159705 3 Cl pz 115 0.146303 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.624397D-01
MO Center= 5.5D-01, -7.1D-01, -8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.358797 2 C s 76 -0.326194 3 Cl s
121 0.315410 5 Cl s 35 -0.261839 2 C py
71 0.258568 3 Cl py 16 -0.255222 1 C py
39 -0.251681 2 C py 74 0.222954 3 Cl py
42 0.203910 2 C px 38 0.192014 2 C px
Vector 25 Occ=0.000000D+00 E=-4.537572D-02
MO Center= 1.1D-01, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.475918 1 C pz 44 -0.471883 2 C pz
40 -0.421872 2 C pz 13 0.382475 1 C pz
36 -0.276400 2 C pz 9 0.249303 1 C pz
15 0.232921 1 C px 42 -0.229847 2 C px
38 -0.208716 2 C px 11 0.189019 1 C px
Vector 26 Occ=0.000000D+00 E=-3.011835D-02
MO Center= 4.2D-01, 2.1D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.395712 2 C s 76 -1.963621 3 Cl s
121 -1.144124 5 Cl s 14 0.749768 1 C s
37 0.593044 2 C s 78 0.591525 3 Cl py
16 0.513921 1 C py 77 0.507689 3 Cl px
42 0.491721 2 C px 43 0.490111 2 C py
Vector 27 Occ=0.000000D+00 E=-1.056355D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.536752 4 H s 14 -1.704033 1 C s
10 -0.771386 1 C s 15 0.750766 1 C px
121 0.650596 5 Cl s 16 0.596088 1 C py
92 0.576355 4 H s 17 -0.536525 1 C pz
76 -0.490694 3 Cl s 123 -0.370247 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.343511D-03
MO Center= -6.8D-02, 2.1D-01, -2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.891423 1 C s 41 -7.835789 2 C s
121 -3.110000 5 Cl s 16 2.285887 1 C py
76 1.818686 3 Cl s 42 1.563227 2 C px
43 -1.243182 2 C py 93 1.235427 4 H s
17 -1.051373 1 C pz 123 1.027585 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.393826D-02
MO Center= 1.0D+00, -8.7D-03, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.731764 1 C s 76 -4.398093 3 Cl s
42 2.882622 2 C px 121 2.493306 5 Cl s
43 2.399372 2 C py 16 -2.294109 1 C py
44 -2.083787 2 C pz 93 -1.689420 4 H s
15 1.589186 1 C px 78 1.219015 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.900825D-02
MO Center= -1.3D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.456478 2 C s 14 -8.104990 1 C s
15 -3.999594 1 C px 42 -2.843582 2 C px
17 1.939272 1 C pz 93 -1.497456 4 H s
121 -1.383713 5 Cl s 44 1.375964 2 C pz
123 0.901609 5 Cl py 119 -0.403582 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.833979D-02
MO Center= 7.6D-02, -2.5D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.538272 3 Cl pz 17 0.430476 1 C pz
124 0.361931 5 Cl pz 77 0.272107 3 Cl px
75 -0.261204 3 Cl pz 120 -0.232735 5 Cl pz
15 0.212063 1 C px 122 0.182298 5 Cl px
13 -0.158855 1 C pz 78 0.145972 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.465017D-02
MO Center= -1.5D-01, 1.1D-01, 4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.794246 2 C s 14 -2.180025 1 C s
121 -1.688192 5 Cl s 16 1.613844 1 C py
42 -1.402215 2 C px 15 -1.275230 1 C px
78 -0.997977 3 Cl py 122 -0.847971 5 Cl px
77 0.785037 3 Cl px 44 0.727701 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.878185D-02
MO Center= 4.1D-01, -8.2D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093956 3 Cl pz 17 -0.776249 1 C pz
77 0.542572 3 Cl px 124 -0.503874 5 Cl pz
75 -0.389667 3 Cl pz 15 -0.373377 1 C px
78 0.292153 3 Cl py 44 0.261713 2 C pz
120 0.261327 5 Cl pz 122 -0.252147 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.987965D-02
MO Center= -1.2D-01, 8.4D-02, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.569740 1 C s 76 -2.350583 3 Cl s
93 -1.896663 4 H s 43 1.412192 2 C py
42 1.222156 2 C px 16 -1.141762 1 C py
44 -0.992449 2 C pz 41 -0.859892 2 C s
92 -0.855375 4 H s 122 0.602903 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.926596D-02
MO Center= -6.5D-01, -1.7D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.431206 2 C s 14 -11.657138 1 C s
76 -4.581163 3 Cl s 43 2.966927 2 C py
15 -1.750285 1 C px 16 -1.622180 1 C py
17 1.319629 1 C pz 93 1.268496 4 H s
10 1.230821 1 C s 123 -1.224135 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.189004D-02
MO Center= -7.6D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.478902 5 Cl pz 17 -0.988933 1 C pz
122 0.733751 5 Cl px 44 -0.729654 2 C pz
79 0.724616 3 Cl pz 15 -0.473992 1 C px
120 -0.417575 5 Cl pz 123 0.385677 5 Cl py
77 0.365249 3 Cl px 42 -0.341005 2 C px
Vector 37 Occ=0.000000D+00 E= 1.010180D-01
MO Center= -5.1D-02, -9.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.719525 1 C s 41 -11.605667 2 C s
15 4.592306 1 C px 16 4.041087 1 C py
121 -3.896769 5 Cl s 93 3.861784 4 H s
17 -3.374045 1 C pz 122 -1.515977 5 Cl px
43 -1.002103 2 C py 77 0.908065 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.132870D-01
MO Center= -8.7D-01, -1.3D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.031006 1 C s 121 4.841459 5 Cl s
16 -4.147464 1 C py 41 -4.028652 2 C s
15 3.910905 1 C px 76 -3.304577 3 Cl s
42 3.189897 2 C px 93 -3.050521 4 H s
43 2.463294 2 C py 44 -2.254021 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.193013D-01
MO Center= 5.0D-01, -1.2D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.668040 2 C s 14 -12.748874 1 C s
16 -7.026500 1 C py 43 5.914354 2 C py
76 -5.198523 3 Cl s 93 -3.987722 4 H s
121 3.895703 5 Cl s 42 -3.478053 2 C px
17 2.951659 1 C pz 15 -2.137701 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355213D-01
MO Center= 2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.859678 2 C pz 17 -3.439028 1 C pz
42 1.914519 2 C px 79 -1.847185 3 Cl pz
15 -1.689958 1 C px 124 1.351616 5 Cl pz
43 1.025612 2 C py 77 -0.923875 3 Cl px
16 -0.892458 1 C py 122 0.672108 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.389819D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.776114 4 H s 41 -6.000169 2 C s
15 4.360254 1 C px 14 -3.124183 1 C s
17 -2.742118 1 C pz 16 2.130169 1 C py
92 1.321809 4 H s 43 1.151779 2 C py
121 1.130058 5 Cl s 37 0.938758 2 C s
Vector 42 Occ=0.000000D+00 E= 1.603224D-01
MO Center= 3.5D-01, -5.2D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.657140 1 C s 76 -15.038171 3 Cl s
41 -13.469692 2 C s 42 12.351135 2 C px
44 -7.594835 2 C pz 121 -7.141933 5 Cl s
43 5.373000 2 C py 15 3.741060 1 C px
78 3.210078 3 Cl py 123 2.257868 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.749355D-01
MO Center= 1.3D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.308067 2 C s 14 63.300300 1 C s
15 16.708810 1 C px 42 16.012241 2 C px
17 -8.530553 1 C pz 44 -8.080651 2 C pz
76 2.761535 3 Cl s 77 -1.968538 3 Cl px
93 1.479118 4 H s 122 -1.074757 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.152770D-01
MO Center= 1.4D-01, -6.8D-02, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.291493 3 Cl s 121 -21.590101 5 Cl s
41 -15.931899 2 C s 43 -14.300575 2 C py
16 13.531558 1 C py 42 -9.327033 2 C px
44 8.481026 2 C pz 15 -8.108316 1 C px
14 8.042833 1 C s 123 4.789013 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.259867D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.569287 1 C s 41 -25.504090 2 C s
121 12.964664 5 Cl s 16 -12.697745 1 C py
42 9.686107 2 C px 15 8.831247 1 C px
44 -6.562506 2 C pz 43 6.360048 2 C py
93 -5.796458 4 H s 92 -4.806178 4 H s
Vector 46 Occ=0.000000D+00 E= 2.813236D-01
MO Center= -2.2D-01, -3.8D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.181612 2 C s 14 32.480950 1 C s
15 8.890426 1 C px 42 7.563010 2 C px
17 -5.944124 1 C pz 16 5.545810 1 C py
10 -5.465580 1 C s 121 -4.638212 5 Cl s
37 4.461107 2 C s 93 3.707221 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351281D-01
MO Center= 8.3D-02, 1.4D-02, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.315782 3 Cl d 0 88 0.303131 3 Cl d 1
133 -0.253727 5 Cl d 1 131 -0.215965 5 Cl d -1
75 -0.214592 3 Cl pz 134 0.209752 5 Cl d 2
89 -0.201438 3 Cl d 2 41 0.198258 2 C s
51 0.198137 2 C d -1 24 0.190108 1 C d -1
Vector 48 Occ=0.000000D+00 E= 3.384483D-01
MO Center= 3.6D-01, -6.6D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.207204 1 C s 41 -6.479158 2 C s
42 4.797367 2 C px 76 -3.857050 3 Cl s
16 -3.557924 1 C py 44 -3.061631 2 C pz
93 -3.037230 4 H s 43 2.461637 2 C py
92 -2.001775 4 H s 78 1.383596 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.591181D-01
MO Center= 7.6D-01, 2.0D-01, -4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.537223 3 Cl d -1 79 -0.492923 3 Cl pz
75 0.453293 3 Cl pz 44 0.340858 2 C pz
124 -0.291010 5 Cl pz 120 0.282741 5 Cl pz
131 0.258978 5 Cl d -1 89 -0.247108 3 Cl d 2
77 -0.243632 3 Cl px 73 0.228277 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.652840D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.284045 2 C s 14 4.852491 1 C s
42 2.231524 2 C px 16 1.378601 1 C py
77 -1.287744 3 Cl px 73 1.098989 3 Cl px
118 -1.087861 5 Cl px 37 1.022615 2 C s
119 1.013770 5 Cl py 121 -0.985705 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793183D-01
MO Center= 5.4D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.756525 2 C s 76 -5.056316 3 Cl s
14 -3.454037 1 C s 43 2.331642 2 C py
92 1.345684 4 H s 74 1.266455 3 Cl py
15 0.976799 1 C px 93 0.922319 4 H s
123 -0.862897 5 Cl py 44 -0.815058 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.868160D-01
MO Center= 4.9D-03, 2.0D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.836440 3 Cl pz 79 -0.669117 3 Cl pz
73 0.407412 3 Cl px 132 -0.379545 5 Cl d 0
72 -0.326967 3 Cl pz 77 -0.328360 3 Cl px
120 -0.311700 5 Cl pz 133 -0.312403 5 Cl d 1
87 -0.297407 3 Cl d 0 88 -0.285916 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.907802D-01
MO Center= -1.8D-01, 2.8D-01, 1.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.732952 1 C s 41 -8.539389 2 C s
76 4.141880 3 Cl s 121 -3.976251 5 Cl s
16 2.432971 1 C py 43 -2.374758 2 C py
37 1.628305 2 C s 119 1.286052 5 Cl py
11 -1.266310 1 C px 78 -1.130195 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.036915D-01
MO Center= -4.1D-01, 3.9D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.999715 3 Cl pz 79 -0.934016 3 Cl pz
44 0.794353 2 C pz 17 -0.757231 1 C pz
73 0.499629 3 Cl px 124 0.501228 5 Cl pz
77 -0.467669 3 Cl px 42 0.423109 2 C px
131 -0.408644 5 Cl d -1 72 -0.398828 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.109624D-01
MO Center= -5.3D-01, 3.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.772136 3 Cl s 10 3.645702 1 C s
37 -2.651127 2 C s 42 -2.330405 2 C px
14 -2.274124 1 C s 41 2.130665 2 C s
15 -2.086411 1 C px 119 2.044165 5 Cl py
121 -1.721584 5 Cl s 92 -1.640774 4 H s
Vector 56 Occ=0.000000D+00 E= 4.210915D-01
MO Center= -4.0D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.467643 5 Cl pz 124 -0.993123 5 Cl pz
75 0.950887 3 Cl pz 118 0.710261 5 Cl px
117 -0.670231 5 Cl pz 73 0.491336 3 Cl px
122 -0.483071 5 Cl px 72 -0.477800 3 Cl pz
79 -0.452384 3 Cl pz 119 0.393021 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.216611D-01
MO Center= -4.8D-01, -1.1D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.760960 1 C s 37 1.630185 2 C s
118 -1.181091 5 Cl px 73 1.154747 3 Cl px
92 -1.002654 4 H s 76 -0.912004 3 Cl s
11 -0.894374 1 C px 10 -0.735767 1 C s
15 0.666726 1 C px 120 0.641389 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.589068D-01
MO Center= 7.9D-02, -2.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.476301 2 C s 76 -6.181210 3 Cl s
16 -3.997684 1 C py 14 -3.092260 1 C s
43 3.053833 2 C py 37 2.551014 2 C s
93 -2.371771 4 H s 121 1.924728 5 Cl s
74 1.870335 3 Cl py 17 1.658512 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.667123D-01
MO Center= -1.2D-01, 1.3D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.252819 5 Cl pz 75 -1.071655 3 Cl pz
124 -0.821129 5 Cl pz 118 0.626460 5 Cl px
79 0.622852 3 Cl pz 117 -0.578133 5 Cl pz
73 -0.535223 3 Cl px 72 0.480487 3 Cl pz
122 -0.408945 5 Cl px 119 0.335532 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.931343D-01
MO Center= -1.3D-01, 2.2D-01, 2.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.864928 1 C s 41 -7.753425 2 C s
76 -7.777477 3 Cl s 42 6.074404 2 C px
16 -4.590578 1 C py 121 4.225862 5 Cl s
15 4.151021 1 C px 44 -4.005156 2 C pz
43 3.603652 2 C py 93 -2.260052 4 H s
Vector 61 Occ=0.000000D+00 E= 4.995504D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.148651 1 C pz 17 -0.967872 1 C pz
124 0.634145 5 Cl pz 11 0.584478 1 C px
9 -0.576468 1 C pz 15 -0.527186 1 C px
120 -0.512895 5 Cl pz 75 -0.474710 3 Cl pz
79 0.392952 3 Cl pz 40 0.375893 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.108790D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.532495 1 C py 121 -8.387930 5 Cl s
14 -7.445113 1 C s 76 6.152208 3 Cl s
43 -5.527691 2 C py 92 5.492882 4 H s
42 -3.864066 2 C px 93 3.841500 4 H s
44 3.417314 2 C pz 41 2.728776 2 C s
Vector 63 Occ=0.000000D+00 E= 5.642517D-01
MO Center= 4.0D-01, -7.4D-01, -5.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.563286 3 Cl s 14 -7.379962 1 C s
10 -6.237731 1 C s 38 -5.629307 2 C px
37 5.210978 2 C s 11 -5.114446 1 C px
42 -4.486039 2 C px 43 -3.290445 2 C py
41 3.188131 2 C s 44 3.123281 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.835825D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.846618 2 C pz 44 -1.738157 2 C pz
17 1.248516 1 C pz 79 0.980893 3 Cl pz
42 -0.925506 2 C px 38 0.914624 2 C px
75 -0.883516 3 Cl pz 13 -0.867449 1 C pz
36 -0.634628 2 C pz 15 0.630023 1 C px
Vector 65 Occ=0.000000D+00 E= 5.852694D-01
MO Center= 4.8D-01, -1.0D+00, 2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.611709 2 C s 14 -9.558316 1 C s
76 -8.170433 3 Cl s 121 8.084113 5 Cl s
16 -5.404358 1 C py 43 3.290420 2 C py
12 -2.970584 1 C py 39 2.448628 2 C py
92 -2.319402 4 H s 93 -2.015964 4 H s
Vector 66 Occ=0.000000D+00 E= 5.981161D-01
MO Center= -5.9D-01, -1.1D+00, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.392774 1 C s 41 -4.191716 2 C s
14 3.932436 1 C s 76 -2.783067 3 Cl s
42 2.685535 2 C px 92 -2.661778 4 H s
37 1.897840 2 C s 93 1.884786 4 H s
43 1.830237 2 C py 44 -1.836200 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.495420D-01
MO Center= -1.6D-01, -5.7D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.357695 1 C pz 41 1.085658 2 C s
40 -0.912549 2 C pz 11 0.860455 1 C px
14 -0.785003 1 C s 17 -0.774185 1 C pz
120 -0.747197 5 Cl pz 44 0.678223 2 C pz
76 -0.602620 3 Cl s 16 -0.559667 1 C py
Vector 68 Occ=0.000000D+00 E= 6.509355D-01
MO Center= 1.2D-01, -3.3D-01, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.350065 2 C s 14 -5.177703 1 C s
76 -4.324715 3 Cl s 121 2.866536 5 Cl s
10 2.765330 1 C s 38 2.208179 2 C px
16 -2.140631 1 C py 43 1.796139 2 C py
37 -1.321992 2 C s 40 -1.281398 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.965269D-01
MO Center= -8.9D-01, -2.7D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.527682 5 Cl s 16 -5.390598 1 C py
76 -4.813067 3 Cl s 15 3.984883 1 C px
43 3.600486 2 C py 10 2.873118 1 C s
42 2.508409 2 C px 41 -2.384715 2 C s
44 -2.222881 2 C pz 92 -1.975641 4 H s
Vector 70 Occ=0.000000D+00 E= 7.360648D-01
MO Center= 1.7D-01, -5.6D-01, 6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.610986 2 C s 14 -9.726896 1 C s
76 -9.340917 3 Cl s 43 3.296474 2 C py
121 3.256505 5 Cl s 12 -2.399736 1 C py
91 -1.978641 4 H s 10 1.703713 1 C s
77 1.485569 3 Cl px 16 -1.339035 1 C py
Vector 71 Occ=0.000000D+00 E= 7.598386D-01
MO Center= 1.9D-01, -5.1D-01, 4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.794093 1 C s 41 -14.839856 2 C s
10 -8.835989 1 C s 37 8.748881 2 C s
42 6.648568 2 C px 76 -5.295691 3 Cl s
15 4.911378 1 C px 38 -4.581769 2 C px
44 -3.953550 2 C pz 11 -3.585510 1 C px
Vector 72 Occ=0.000000D+00 E= 7.972272D-01
MO Center= 5.6D-02, -6.8D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.765039 2 C s 14 -18.732676 1 C s
10 8.200446 1 C s 15 -6.479479 1 C px
37 -6.026313 2 C s 42 -5.732982 2 C px
121 -3.850867 5 Cl s 44 3.240423 2 C pz
17 2.840395 1 C pz 38 2.687132 2 C px
Vector 73 Occ=0.000000D+00 E= 8.345718D-01
MO Center= -1.3D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.025611 1 C s 41 -18.733948 2 C s
37 10.115983 2 C s 10 -7.588408 1 C s
42 4.724706 2 C px 15 4.336614 1 C px
11 -3.726457 1 C px 121 -2.954223 5 Cl s
17 -2.895548 1 C pz 38 -2.673459 2 C px
Vector 74 Occ=0.000000D+00 E= 8.497879D-01
MO Center= 1.4D-01, -8.1D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.187106 2 C pz 13 -0.762230 1 C pz
75 -0.752076 3 Cl pz 99 0.616414 4 H pz
44 -0.533092 2 C pz 38 0.515646 2 C px
11 -0.497226 1 C px 14 0.465176 1 C s
41 -0.442461 2 C s 24 0.438410 1 C d -1
Vector 75 Occ=0.000000D+00 E= 8.899262D-01
MO Center= -5.7D-01, -8.5D-01, 5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.308921 1 C pz 99 -0.763954 4 H pz
40 -0.686955 2 C pz 11 0.653784 1 C px
120 -0.611773 5 Cl pz 131 0.421231 5 Cl d -1
53 -0.419103 2 C d 1 17 -0.407176 1 C pz
97 -0.382417 4 H px 12 0.349193 1 C py
Vector 76 Occ=0.000000D+00 E= 9.910172D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.878728 5 Cl s 76 -3.318698 3 Cl s
37 -2.904265 2 C s 11 2.384096 1 C px
14 -2.058602 1 C s 10 1.961986 1 C s
16 -1.961168 1 C py 60 1.495722 3 Cl s
42 1.371576 2 C px 43 1.370120 2 C py
Vector 77 Occ=0.000000D+00 E= 1.081772D+00
MO Center= 1.1D+00, -4.3D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.567739 3 Cl s 60 -4.992743 3 Cl s
14 -4.912420 1 C s 37 3.758490 2 C s
42 -2.919952 2 C px 43 -2.815433 2 C py
59 2.550752 3 Cl s 16 2.265974 1 C py
44 2.211606 2 C pz 41 -2.074293 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138662D+00
MO Center= -7.5D-01, -6.0D-01, 4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.806646 2 C s 11 -3.707557 1 C px
105 -3.445313 5 Cl s 41 -3.386732 2 C s
10 -3.006262 1 C s 121 3.009447 5 Cl s
38 -2.133215 2 C px 13 1.973899 1 C pz
15 1.836725 1 C px 12 1.629781 1 C py
Vector 79 Occ=0.000000D+00 E= 1.139037D+00
MO Center= -7.3D-01, -5.7D-01, 5.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.927487 2 C s 11 -4.221953 1 C px
105 -3.517348 5 Cl s 41 -3.444374 2 C s
10 -3.096881 1 C s 121 3.071383 5 Cl s
15 2.173534 1 C px 40 1.643795 2 C pz
104 1.524348 5 Cl s 38 -1.509215 2 C px
Vector 80 Occ=0.000000D+00 E= 1.205582D+00
MO Center= 3.7D-01, -8.0D-01, 2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.173493 1 C s 14 -9.129613 1 C s
37 -6.821339 2 C s 41 6.507838 2 C s
38 6.104261 2 C px 11 4.256414 1 C px
60 -4.141762 3 Cl s 40 -3.372357 2 C pz
42 -2.746073 2 C px 13 -2.330184 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.214344D+00
MO Center= 1.8D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.368832 2 C d 0 26 0.893681 1 C d 1
53 0.888378 2 C d 1 13 -0.865510 1 C pz
40 0.853897 2 C pz 25 0.715536 1 C d 0
24 0.710354 1 C d -1 27 -0.707030 1 C d 2
50 -0.679289 2 C d -2 11 -0.641594 1 C px
Vector 82 Occ=0.000000D+00 E= 1.255654D+00
MO Center= -3.4D-01, -8.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.992908 2 C s 14 8.452749 1 C s
10 -7.740479 1 C s 41 -6.617650 2 C s
92 -3.251383 4 H s 12 -3.069512 1 C py
105 2.781934 5 Cl s 60 -2.761561 3 Cl s
38 -2.457589 2 C px 39 2.398011 2 C py
Vector 83 Occ=0.000000D+00 E= 1.330280D+00
MO Center= -4.6D-01, -7.2D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.549922 1 C s 105 -2.492941 5 Cl s
16 -2.116326 1 C py 37 2.109995 2 C s
33 -1.764604 2 C s 121 1.758603 5 Cl s
38 -1.554528 2 C px 42 1.497698 2 C px
6 -1.484121 1 C s 10 1.477104 1 C s
Vector 84 Occ=0.000000D+00 E= 1.433297D+00
MO Center= -7.0D-01, -1.2D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.874153 1 C s 91 -5.072089 4 H s
14 -4.912811 1 C s 92 -3.264318 4 H s
41 3.205811 2 C s 121 3.102825 5 Cl s
37 -3.075784 2 C s 98 -2.444568 4 H py
16 -2.233953 1 C py 12 -1.754375 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452738D+00
MO Center= 4.9D-02, -1.0D+00, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.798831 2 C s 10 6.319577 1 C s
37 -6.099002 2 C s 14 -5.419271 1 C s
38 2.911850 2 C px 11 2.530711 1 C px
6 1.762304 1 C s 76 -1.697282 3 Cl s
40 -1.589630 2 C pz 121 1.541021 5 Cl s
Vector 86 Occ=0.000000D+00 E= 1.694633D+00
MO Center= 2.8D-01, -9.0D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.186837 1 C s 41 -9.801714 2 C s
37 9.451239 2 C s 10 -4.948716 1 C s
42 3.411709 2 C px 60 -3.351193 3 Cl s
23 3.237885 1 C d -2 50 2.805540 2 C d -2
15 2.788774 1 C px 91 -2.115875 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143664D+00
MO Center= 4.3D-01, 3.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.482673 3 Cl pz 69 1.361988 3 Cl pz
117 -1.060290 5 Cl pz 114 0.998752 5 Cl pz
75 0.862983 3 Cl pz 70 -0.742405 3 Cl px
67 0.680922 3 Cl px 120 0.592257 5 Cl pz
63 -0.533779 3 Cl pz 115 -0.530427 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.192165D+00
MO Center= 7.0D-01, 3.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.137991 2 C s 37 -1.573869 2 C s
14 -1.561161 1 C s 71 -1.375375 3 Cl py
70 1.242489 3 Cl px 10 1.227062 1 C s
67 -1.171881 3 Cl px 68 1.137596 3 Cl py
38 0.882730 2 C px 73 -0.818170 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.202036D+00
MO Center= -4.8D-01, 4.5D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.517381 5 Cl pz 114 -1.371808 5 Cl pz
72 -1.124381 3 Cl pz 69 0.988363 3 Cl pz
120 -0.923135 5 Cl pz 115 0.754316 5 Cl px
75 0.685960 3 Cl pz 112 -0.682068 5 Cl px
70 -0.556993 3 Cl px 108 0.533834 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.223182D+00
MO Center= -1.1D-01, 3.6D-01, -4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.782940 1 C s 41 -1.554938 2 C s
76 -1.437234 3 Cl s 91 -1.220460 4 H s
15 1.194489 1 C px 42 1.115523 2 C px
115 -1.020980 5 Cl px 37 0.940303 2 C s
116 -0.895559 5 Cl py 112 0.885897 5 Cl px
Vector 91 Occ=0.000000D+00 E= 2.243177D+00
MO Center= 1.2D+00, 2.2D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.682944 3 Cl d -1 83 0.541048 3 Cl d 1
84 -0.474626 3 Cl d 2 86 -0.456225 3 Cl d -1
88 -0.357020 3 Cl d 1 89 0.314349 3 Cl d 2
127 -0.253576 5 Cl d 0 82 0.225530 3 Cl d 0
117 -0.184009 5 Cl pz 114 0.165727 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254198D+00
MO Center= 1.4D-01, 3.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.894902 5 Cl py 113 -0.806272 5 Cl py
14 -0.725876 1 C s 42 -0.692938 2 C px
76 0.677125 3 Cl s 119 -0.533394 5 Cl py
41 0.511968 2 C s 70 0.499825 3 Cl px
82 0.484923 3 Cl d 0 91 0.465619 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276718D+00
MO Center= -1.2D+00, 4.1D-01, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.754834 5 Cl d 0 132 -0.500605 5 Cl d 0
125 -0.406509 5 Cl d -2 128 0.392706 5 Cl d 1
126 -0.366648 5 Cl d -1 130 0.270533 5 Cl d -2
133 -0.258757 5 Cl d 1 44 -0.247828 2 C pz
72 0.248183 3 Cl pz 131 0.246238 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303363D+00
MO Center= -6.5D-01, 3.1D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.961180 2 C s 14 6.413891 1 C s
15 1.517631 1 C px 42 1.384342 2 C px
37 1.093158 2 C s 71 1.019435 3 Cl py
17 -0.995032 1 C pz 16 0.873389 1 C py
116 -0.817953 5 Cl py 10 -0.794981 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313465D+00
MO Center= -2.8D-01, 4.2D-01, 2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.887650 5 Cl s 41 1.764074 2 C s
16 1.385222 1 C py 115 1.165413 5 Cl px
71 -0.977111 3 Cl py 112 -0.974980 5 Cl px
76 -0.859722 3 Cl s 37 -0.762043 2 C s
116 -0.697491 5 Cl py 93 0.686889 4 H s
Vector 96 Occ=0.000000D+00 E= 2.369295D+00
MO Center= 3.8D-01, 2.9D-01, -2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.623710 3 Cl d 0 87 -0.551835 3 Cl d 0
126 -0.461905 5 Cl d -1 81 -0.398407 3 Cl d -1
131 0.371096 5 Cl d -1 80 -0.368888 3 Cl d -2
86 0.353029 3 Cl d -1 128 -0.338859 5 Cl d 1
85 0.326479 3 Cl d -2 129 0.306621 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417355D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647809 5 Cl d -1 131 -0.585818 5 Cl d -1
82 0.469598 3 Cl d 0 87 -0.467494 3 Cl d 0
128 0.408360 5 Cl d 1 129 -0.387208 5 Cl d 2
133 -0.373399 5 Cl d 1 134 0.352394 5 Cl d 2
13 -0.325954 1 C pz 40 0.310895 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426533D+00
MO Center= 4.2D-01, 2.5D-01, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.667901 2 C s 76 -4.263980 3 Cl s
14 -4.136779 1 C s 121 3.576086 5 Cl s
37 -3.055346 2 C s 16 -2.392795 1 C py
43 2.072669 2 C py 10 2.026120 1 C s
71 -1.122033 3 Cl py 60 1.097158 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429368D+00
MO Center= 3.6D-01, 2.3D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.994125 3 Cl s 121 -2.635770 5 Cl s
16 2.268427 1 C py 43 -2.152008 2 C py
14 -1.898034 1 C s 42 -1.862155 2 C px
10 -1.846559 1 C s 44 1.505770 2 C pz
37 1.465999 2 C s 15 -1.182114 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456474D+00
MO Center= -6.2D-01, 2.1D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.926583 1 C s 37 -3.653731 2 C s
11 1.927261 1 C px 38 1.815913 2 C px
14 -1.667652 1 C s 91 -1.492661 4 H s
13 -0.943728 1 C pz 16 0.831954 1 C py
40 -0.826188 2 C pz 93 0.781912 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555321D+00
MO Center= -4.4D-01, -3.3D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.961207 1 C s 41 -3.692263 2 C s
91 2.087702 4 H s 12 1.861636 1 C py
60 -1.526491 3 Cl s 105 -1.403771 5 Cl s
37 1.320584 2 C s 121 -0.909044 5 Cl s
71 0.902917 3 Cl py 38 0.791640 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596588D+00
MO Center= 5.7D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.963801 1 C pz 36 0.952827 2 C pz
32 -0.795295 2 C pz 5 -0.786561 1 C pz
7 0.479689 1 C px 34 0.474284 2 C px
40 -0.470304 2 C pz 3 -0.395222 1 C px
30 -0.396317 2 C px 72 -0.346162 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.724526D+00
MO Center= -5.3D-01, -1.0D+00, 5.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.131824 1 C s 41 -9.434085 2 C s
10 -6.333732 1 C s 91 4.187092 4 H s
42 2.016768 2 C px 37 1.603227 2 C s
15 1.512806 1 C px 105 1.325677 5 Cl s
98 1.317841 4 H py 38 -1.261598 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743429D+00
MO Center= 3.2D-01, -1.2D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.611539 2 C s 14 4.699491 1 C s
10 -4.256044 1 C s 60 -4.025939 3 Cl s
41 -3.870427 2 C s 105 2.705270 5 Cl s
39 2.138387 2 C py 71 1.898271 3 Cl py
12 -1.773653 1 C py 116 -1.709553 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767724D+00
MO Center= -5.1D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.181079 1 C pz 36 -1.184259 2 C pz
5 -0.806383 1 C pz 32 0.804340 2 C pz
7 0.591546 1 C px 34 -0.592361 2 C px
17 0.495573 1 C pz 44 -0.494456 2 C pz
40 0.484460 2 C pz 13 -0.461446 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950500D+00
MO Center= -4.7D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.951865 2 C s 41 -3.695855 2 C s
14 2.777625 1 C s 10 -2.464333 1 C s
91 -1.750662 4 H s 12 -1.314378 1 C py
11 -1.271460 1 C px 15 1.161276 1 C px
38 -1.104592 2 C px 35 1.043105 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995915D+00
MO Center= 3.8D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.579975 1 C d 0 48 -0.483959 2 C d 1
47 -0.429691 2 C d 0 52 0.409803 2 C d 0
21 0.401074 1 C d 1 25 -0.352286 1 C d 0
53 0.344881 2 C d 1 40 -0.328847 2 C pz
49 0.323028 2 C d 2 22 -0.275662 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.998841D+00
MO Center= 1.6D-01, -8.5D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.771448 2 C s 14 -4.612333 1 C s
37 -3.465954 2 C s 10 2.881755 1 C s
15 -1.797571 1 C px 42 -1.435915 2 C px
11 1.337964 1 C px 35 -1.233943 2 C py
60 1.069195 3 Cl s 17 0.908538 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.121267D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.665935 1 C d -1 46 0.517095 2 C d -1
24 -0.409570 1 C d -1 47 -0.369010 2 C d 0
45 0.320156 2 C d -2 22 -0.301731 1 C d 2
18 0.278121 1 C d -2 21 0.269867 1 C d 1
13 -0.267303 1 C pz 96 -0.232803 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.135050D+00
MO Center= -2.0D-01, -8.4D-01, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.025056 2 C s 14 5.619102 1 C s
37 4.925720 2 C s 10 -3.703082 1 C s
91 1.784486 4 H s 60 -1.454638 3 Cl s
42 1.284733 2 C px 8 1.275252 1 C py
11 -1.248085 1 C px 15 1.147592 1 C px
Vector 111 Occ=0.000000D+00 E= 3.217214D+00
MO Center= -5.3D-01, -9.0D-01, 5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.234037 5 Cl s 8 -1.508666 1 C py
37 -1.450436 2 C s 11 1.414716 1 C px
116 -1.354253 5 Cl py 115 1.113530 5 Cl px
7 1.000767 1 C px 23 1.004199 1 C d -2
41 0.902245 2 C s 4 0.875756 1 C py
Vector 112 Occ=0.000000D+00 E= 3.289900D+00
MO Center= 2.4D-01, -8.6D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.649869 1 C s 14 -2.843743 1 C s
91 -2.266183 4 H s 60 -2.097451 3 Cl s
41 2.056681 2 C s 34 1.342688 2 C px
8 -1.056179 1 C py 71 0.983989 3 Cl py
98 -0.948276 4 H py 70 0.937270 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.310609D+00
MO Center= 1.0D-01, -8.5D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.575663 1 C s 14 -3.521989 1 C s
37 -2.914576 2 C s 41 2.095890 2 C s
34 1.177382 2 C px 105 -1.136161 5 Cl s
11 0.971899 1 C px 92 0.924221 4 H s
42 -0.866130 2 C px 16 0.837994 1 C py
Vector 114 Occ=0.000000D+00 E= 3.332627D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.717277 2 C d -1 51 -0.584779 2 C d -1
24 0.575727 1 C d -1 19 -0.535208 1 C d -1
45 0.358146 2 C d -2 52 0.351375 2 C d 0
50 -0.343153 2 C d -2 40 -0.303744 2 C pz
18 -0.284247 1 C d -2 23 0.284708 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.392653D+00
MO Center= -2.9D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.903898 2 C s 10 -5.102830 1 C s
14 4.771032 1 C s 41 -4.343070 2 C s
38 -2.474924 2 C px 11 -1.946672 1 C px
7 -1.521353 1 C px 42 1.466776 2 C px
13 1.181810 1 C pz 40 1.130001 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.557870D+00
MO Center= 4.6D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.678973 1 C pz 40 -0.672755 2 C pz
52 -0.631141 2 C d 0 47 0.610867 2 C d 0
48 0.507288 2 C d 1 53 -0.505494 2 C d 1
25 -0.497730 1 C d 0 20 0.492226 1 C d 0
21 0.485491 1 C d 1 26 -0.480460 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.563823D+00
MO Center= -1.2D-01, -8.5D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.928054 2 C s 14 -4.329430 1 C s
38 2.664752 2 C px 60 -2.500895 3 Cl s
11 2.466342 1 C px 37 -2.395494 2 C s
10 2.228987 1 C s 91 2.148253 4 H s
7 1.973055 1 C px 27 1.741680 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.731685D+00
MO Center= -1.2D-03, -9.4D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.401791 2 C s 14 -2.577072 1 C s
23 -1.930851 1 C d -2 121 1.796257 5 Cl s
76 -1.578624 3 Cl s 50 -1.454600 2 C d -2
16 -1.258442 1 C py 12 -1.240433 1 C py
39 1.181518 2 C py 37 -1.077136 2 C s
Vector 119 Occ=0.000000D+00 E= 3.845068D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018203 4 H pz 99 -0.853267 4 H pz
94 0.509938 4 H px 97 -0.427532 4 H px
13 0.349279 1 C pz 19 0.317055 1 C d -1
20 -0.310685 1 C d 0 24 -0.301014 1 C d -1
25 0.300242 1 C d 0 95 0.273727 4 H py
Vector 120 Occ=0.000000D+00 E= 3.950645D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.417059 1 C s 37 -2.939709 2 C s
11 2.581352 1 C px 38 1.925641 2 C px
121 1.195428 5 Cl s 40 -1.094918 2 C pz
13 -1.057607 1 C pz 97 -1.059191 4 H px
94 1.042424 4 H px 12 -0.876102 1 C py
Vector 121 Occ=0.000000D+00 E= 4.366905D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.694175 1 C s 7 -1.342217 1 C px
37 -1.338425 2 C s 91 -1.329403 4 H s
34 -1.260536 2 C px 76 -1.084685 3 Cl s
60 1.061519 3 Cl s 121 0.998651 5 Cl s
92 -0.910658 4 H s 98 -0.880469 4 H py
Vector 122 Occ=0.000000D+00 E= 4.799197D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.949693 1 C s 41 1.639016 2 C s
92 -1.358494 4 H s 14 -1.349330 1 C s
16 -1.255434 1 C py 7 1.248080 1 C px
34 1.136979 2 C px 60 -1.043405 3 Cl s
8 0.968500 1 C py 121 0.943971 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.583745D+00
MO Center= 2.4D-01, 3.4D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.549915 1 C s 58 2.441518 3 Cl s
103 2.065888 5 Cl s 57 -2.040987 3 Cl s
76 -1.960641 3 Cl s 102 -1.731240 5 Cl s
59 -1.590353 3 Cl s 60 1.395725 3 Cl s
104 -1.346590 5 Cl s 121 -1.274896 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.684035D+00
MO Center= -2.8D-01, 3.7D-01, 4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.483764 3 Cl s 103 2.462082 5 Cl s
58 -2.100414 3 Cl s 121 -2.070750 5 Cl s
102 -2.046731 5 Cl s 57 1.740853 3 Cl s
104 -1.629484 5 Cl s 14 -1.478488 1 C s
59 1.391452 3 Cl s 42 -1.342937 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316755D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668144 2 C s 28 -1.545097 2 C s
14 1.453652 1 C s 2 1.408858 1 C s
1 -1.305088 1 C s 41 -1.206655 2 C s
42 0.562118 2 C px 91 0.533443 4 H s
33 -0.525441 2 C s 37 0.469716 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377453D+01
MO Center= -7.4D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718429 1 C s 1 -1.554849 1 C s
29 -1.450903 2 C s 28 1.313014 2 C s
6 -0.674511 1 C s 33 0.553991 2 C s
10 -0.498343 1 C s 34 -0.438847 2 C px
14 -0.427322 1 C s 7 -0.384697 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558152D+01
MO Center= -1.8D-02, 3.6D-01, -8.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.117089 3 Cl pz 111 2.114911 5 Cl pz
63 2.096574 3 Cl pz 108 2.093659 5 Cl pz
69 -1.489192 3 Cl pz 114 -1.482943 5 Cl pz
64 1.057851 3 Cl px 109 1.057393 5 Cl px
61 1.047602 3 Cl px 106 1.046769 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569404D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.152281 3 Cl py 62 -2.133863 3 Cl py
64 2.024071 3 Cl px 61 2.006394 3 Cl px
68 1.531460 3 Cl py 67 -1.432761 3 Cl px
109 -1.231340 5 Cl px 106 -1.220091 5 Cl px
110 -1.071353 5 Cl py 107 -1.061687 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569560D+01
MO Center= -1.1D-02, 3.6D-01, -9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.181322 5 Cl pz 108 -2.161713 5 Cl pz
66 2.148738 3 Cl pz 63 2.130184 3 Cl pz
114 1.543363 5 Cl pz 69 -1.525070 3 Cl pz
109 -0.964790 5 Cl px 106 -0.956133 5 Cl px
64 0.903591 3 Cl px 61 0.895808 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584804D+01
MO Center= -7.8D-01, 4.2D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.600340 1 C s 41 -2.364091 2 C s
109 -1.899835 5 Cl px 106 -1.885466 5 Cl px
110 -1.785858 5 Cl py 107 -1.772502 5 Cl py
111 1.429837 5 Cl pz 108 1.419063 5 Cl pz
112 1.360422 5 Cl px 65 1.340309 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664721D+01
MO Center= -3.8D-01, 3.6D-01, 9.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.140078 5 Cl py 110 2.139788 5 Cl py
106 -1.728306 5 Cl px 109 -1.728332 5 Cl px
113 -1.640239 5 Cl py 62 1.391162 3 Cl py
65 1.389991 3 Cl py 61 1.343462 3 Cl px
64 1.342742 3 Cl px 112 1.321355 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718642D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.935612 2 C s 14 -2.587501 1 C s
37 -2.543589 2 C s 60 1.962387 3 Cl s
10 1.946808 1 C s 61 -1.773733 3 Cl px
64 -1.763912 3 Cl px 62 -1.743424 3 Cl py
65 -1.733636 3 Cl py 107 1.699251 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148806D+02
MO Center= 2.4D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.460609 3 Cl s 101 1.244543 5 Cl s
55 -1.173899 3 Cl s 57 -1.110282 3 Cl s
100 -1.000411 5 Cl s 102 -0.944833 5 Cl s
58 0.761014 3 Cl s 103 0.645990 5 Cl s
14 0.562103 1 C s 76 -0.442580 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149898D+02
MO Center= -2.7D-01, 3.8D-01, 3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.461224 5 Cl s 56 -1.245630 3 Cl s
100 -1.174030 5 Cl s 102 -1.113496 5 Cl s
55 1.000643 3 Cl s 57 0.950452 3 Cl s
103 0.767275 5 Cl s 58 -0.656713 3 Cl s
76 0.576357 3 Cl s 121 -0.482653 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.994 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.988 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.998 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.993 0.998 0.981 0.997 0.996 0.868 0.869 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.990 0.994 0.987 0.997 0.994 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.980 0.819 0.826 0.996 0.962 0.994 0.988 0.985 0.987
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.996 0.991 0.994 0.998 0.997 0.997 0.997 0.764 0.763 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 0.996 0.994 0.943 0.941 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.966 0.967 1.000 1.000 0.988 0.989 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 110 109
overlap 0.998 0.998 0.937 0.939 0.998 0.967 0.902 0.922 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.865 0.860 0.988 0.991 0.984 0.981 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.03254587 y = 0.02925820 z = 0.00777394
moments of inertia (a.u.)
------------------
279.387074265772 52.138966866824 321.908750195031
52.138966866824 834.770381736300 5.336535757387
321.908750195031 5.336535757387 789.806608038976
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.167077 0.570261 2.021420 -2.424605
1 0 1 0 -0.216750 1.128291 -0.384533 -0.960508
1 0 0 1 -0.024304 -0.570990 -0.892980 1.439666
2 2 0 0 -27.108520 -180.769426 -175.497004 329.157910
2 1 1 0 1.316285 13.194411 10.320498 -22.198624
2 1 0 1 -0.916793 79.516751 77.995269 -158.428813
2 0 2 0 -25.907968 -47.856043 -42.014159 63.962234
2 0 1 1 -1.285732 2.347792 2.408697 -6.042221
2 0 0 2 -27.436472 -54.801883 -53.367978 80.733389
Line search:
step= 1.00 grad=-5.3D-06 hess= 1.8D-06 energy= -996.686348 mode=accept
new step= 1.00 predicted energy= -996.686348
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 C 6.0000 -0.56335690 -0.90981225 0.52528962
2 C 6.0000 0.60909768 -0.88556179 -0.06875384
3 Cl 17.0000 1.58322407 0.21536387 -0.84837657
4 H 1.0000 -0.97186884 -1.81250847 0.97258043
5 Cl 17.0000 -1.61767239 0.49501694 0.67484973
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 170.3122513885
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.4246045600 -0.9605079870 1.4396664920
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 206.1
Time prior to 1st pass: 206.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863483578 -1.17D+03 3.85D-06 6.76D-09 208.6
3.48D-06 6.37D-09
d= 0,ls=0.0,diis 2 -996.6863483397 1.82D-08 2.14D-06 3.95D-08 211.1
1.98D-06 3.87D-08
Total DFT energy = -996.686348339668
One electron energy = -1711.548191745248
Coulomb energy = 611.675315634340
Exchange-Corr. energy = -67.125723617264
Nuclear repulsion energy = 170.312251388504
Numeric. integr. density = 46.999998175308
Total iterative time = 4.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007470D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007082D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.975878D+00
MO Center= 6.1D-01, -8.9D-01, -6.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562928 2 C s 29 0.462408 2 C s
14 -0.036787 1 C s 41 0.030817 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958751D+00
MO Center= -5.6D-01, -9.1D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563237 1 C s 2 0.462085 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238840D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609825 3 Cl s 57 0.496361 3 Cl s
56 -0.326385 3 Cl s 55 -0.121767 3 Cl s
59 0.063194 3 Cl s 76 0.051905 3 Cl s
14 -0.041343 1 C s 60 -0.029957 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200480D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609977 5 Cl s 102 0.496288 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063065 5 Cl s 121 0.040172 5 Cl s
105 -0.030016 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065570D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.901364 3 Cl py 61 0.630187 3 Cl px
63 -0.554473 3 Cl pz 65 0.243174 3 Cl py
64 0.170020 3 Cl px 66 -0.149591 3 Cl pz
68 0.040021 3 Cl py 67 0.027954 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055578D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.915140 3 Cl px 62 -0.788572 3 Cl py
64 0.246819 3 Cl px 63 -0.241792 3 Cl pz
65 -0.212679 3 Cl py 66 -0.065214 3 Cl pz
67 0.040324 3 Cl px 68 -0.034763 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053893D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.073230 3 Cl pz 61 0.531966 3 Cl px
62 0.288274 3 Cl py 66 0.289443 3 Cl pz
64 0.143468 3 Cl px 65 0.077746 3 Cl py
69 0.047222 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028284D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.957269 5 Cl py 106 -0.764803 5 Cl px
110 0.258261 5 Cl py 109 -0.206336 5 Cl px
108 0.125293 5 Cl pz 113 0.042591 5 Cl py
112 -0.034024 5 Cl px 111 0.033803 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015971D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071759 5 Cl pz 106 0.535328 5 Cl px
111 0.289049 5 Cl pz 107 0.287418 5 Cl py
109 0.144376 5 Cl px 110 0.077515 5 Cl py
114 0.047199 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015410D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.803764 5 Cl px 107 0.719970 5 Cl py
108 -0.594545 5 Cl pz 109 0.216772 5 Cl px
110 0.194172 5 Cl py 111 -0.160346 5 Cl pz
112 0.035368 5 Cl px 113 0.031694 5 Cl py
114 -0.026165 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.518345D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.492234 3 Cl s 60 0.440968 3 Cl s
58 -0.324336 3 Cl s 14 0.284044 1 C s
33 0.251994 2 C s 76 -0.216720 3 Cl s
57 -0.174760 3 Cl s 6 0.135889 1 C s
104 0.130629 5 Cl s 42 0.126936 2 C px
Vector 14 Occ=1.000000D+00 E=-8.009804D-01
MO Center= -8.9D-01, 6.3D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485551 5 Cl s 105 0.448880 5 Cl s
103 -0.322046 5 Cl s 59 -0.235054 3 Cl s
6 0.225281 1 C s 60 -0.204530 3 Cl s
102 -0.174418 5 Cl s 58 0.152891 3 Cl s
121 -0.150785 5 Cl s 41 0.132968 2 C s
Vector 15 Occ=1.000000D+00 E=-6.835315D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.318523 5 Cl s 105 -0.313287 5 Cl s
6 0.300232 1 C s 33 0.300097 2 C s
59 -0.220630 3 Cl s 60 -0.216459 3 Cl s
103 0.206397 5 Cl s 37 0.170197 2 C s
10 0.169034 1 C s 58 0.140989 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.257621D-01
MO Center= 2.7D-01, -4.1D-01, -2.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275404 3 Cl s 41 -0.268172 2 C s
33 0.266501 2 C s 14 0.231984 1 C s
37 0.223940 2 C s 59 -0.222011 3 Cl s
6 -0.218967 1 C s 10 -0.183623 1 C s
71 -0.173892 3 Cl py 91 -0.161299 4 H s
Vector 17 Occ=1.000000D+00 E=-4.518249D-01
MO Center= 2.4D-01, -4.5D-01, 2.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.256358 3 Cl py 34 -0.204033 2 C px
7 0.188037 1 C px 62 -0.170126 3 Cl py
60 0.158098 3 Cl s 91 -0.154456 4 H s
116 0.145423 5 Cl py 30 -0.138199 2 C px
3 0.136155 1 C px 68 0.126146 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.338757D-01
MO Center= -8.2D-01, -2.4D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.320145 2 C s 14 -0.263122 1 C s
115 0.248376 5 Cl px 116 -0.234763 5 Cl py
8 0.222919 1 C py 105 -0.203137 5 Cl s
37 -0.171403 2 C s 106 -0.161802 5 Cl px
107 0.153202 5 Cl py 104 -0.151490 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.732275D-01
MO Center= 7.4D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.349881 3 Cl pz 63 -0.215905 3 Cl pz
36 0.188391 2 C pz 75 0.176340 3 Cl pz
70 0.174024 3 Cl px 69 0.158726 3 Cl pz
117 0.134803 5 Cl pz 9 0.132501 1 C pz
32 0.117153 2 C pz 40 0.113673 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.515099D-01
MO Center= 1.0D+00, -1.1D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.396554 1 C s 70 0.388866 3 Cl px
41 -0.384985 2 C s 71 -0.266782 3 Cl py
61 -0.243115 3 Cl px 73 0.210985 3 Cl px
67 0.181994 3 Cl px 37 0.176988 2 C s
62 0.162558 3 Cl py 74 -0.153289 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.212804D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378773 5 Cl pz 72 -0.264468 3 Cl pz
108 -0.233820 5 Cl pz 120 0.215865 5 Cl pz
115 0.189782 5 Cl px 114 0.172634 5 Cl pz
63 0.163341 3 Cl pz 75 -0.154341 3 Cl pz
70 -0.131260 3 Cl px 9 0.127997 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.875171D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.480891 2 C s 14 0.456403 1 C s
115 0.351568 5 Cl px 116 0.336316 5 Cl py
117 -0.266754 5 Cl pz 118 0.228130 5 Cl px
106 -0.215690 5 Cl px 119 0.211599 5 Cl py
107 -0.210227 5 Cl py 120 -0.171290 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.385589D-01
MO Center= -1.3D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.286232 5 Cl pz 72 0.239766 3 Cl pz
36 -0.209872 2 C pz 120 0.198596 5 Cl pz
9 -0.187800 1 C pz 40 -0.178137 2 C pz
75 0.174135 3 Cl pz 108 -0.172941 5 Cl pz
13 -0.152502 1 C pz 115 0.144456 5 Cl px
Vector 24 Occ=1.000000D+00 E=-2.291440D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304664 3 Cl py 37 -0.293591 2 C s
35 0.284849 2 C py 39 0.247973 2 C py
74 -0.230272 3 Cl py 31 0.184825 2 C py
62 0.182810 3 Cl py 34 -0.171659 2 C px
33 -0.169969 2 C s 115 -0.163668 5 Cl px
Vector 25 Occ=0.000000D+00 E=-5.637319D-02
MO Center= 6.3D-03, -6.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.448923 1 C pz 44 -0.432090 2 C pz
40 -0.400021 2 C pz 13 0.394130 1 C pz
36 -0.271074 2 C pz 9 0.263801 1 C pz
15 0.220526 1 C px 42 -0.211466 2 C px
38 -0.197925 2 C px 11 0.195575 1 C px
Vector 26 Occ=0.000000D+00 E=-3.918953D-02
MO Center= 4.2D-01, 1.7D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.398468 2 C s 76 -1.819591 3 Cl s
121 -1.040173 5 Cl s 37 0.575368 2 C s
78 0.535855 3 Cl py 14 0.502620 1 C s
77 0.459593 3 Cl px 43 0.452878 2 C py
15 -0.423342 1 C px 16 0.425191 1 C py
Vector 27 Occ=0.000000D+00 E=-1.455050D-02
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.442486 4 H s 14 -1.516296 1 C s
10 -0.813245 1 C s 15 0.799667 1 C px
121 0.715350 5 Cl s 76 -0.659080 3 Cl s
16 0.572936 1 C py 17 -0.555323 1 C pz
92 0.556160 4 H s 123 -0.376639 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.380516D-03
MO Center= -6.6D-02, 4.5D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.600286 1 C s 41 -7.655629 2 C s
121 -3.099264 5 Cl s 16 2.377094 1 C py
76 1.801446 3 Cl s 42 1.563346 2 C px
43 -1.363118 2 C py 93 1.339083 4 H s
17 -1.083753 1 C pz 123 0.987889 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.981050D-02
MO Center= 9.0D-01, -8.6D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.451601 1 C s 76 -4.581871 3 Cl s
42 3.100540 2 C px 43 2.399024 2 C py
121 2.396732 5 Cl s 16 -2.351627 1 C py
44 -2.192317 2 C pz 93 -1.898899 4 H s
15 1.630829 1 C px 78 1.302436 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.230736D-02
MO Center= -2.1D-01, -6.3D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.753533 2 C s 14 -6.101752 1 C s
15 -3.300660 1 C px 42 -2.158619 2 C px
17 1.631714 1 C pz 121 -1.340663 5 Cl s
93 -1.128808 4 H s 44 0.895722 2 C pz
123 0.875056 5 Cl py 76 -0.713575 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.689367D-02
MO Center= 1.9D-01, -3.0D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.511332 3 Cl pz 17 0.356813 1 C pz
124 0.336762 5 Cl pz 75 -0.265437 3 Cl pz
77 0.259935 3 Cl px 44 0.226508 2 C pz
120 -0.216477 5 Cl pz 15 0.175486 1 C px
122 0.170217 5 Cl px 13 -0.158413 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.138550D-02
MO Center= 1.1D-01, 8.3D-02, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.131010 2 C s 14 -1.977034 1 C s
121 -1.336309 5 Cl s 15 -1.130811 1 C px
16 1.111523 1 C py 42 -1.111054 2 C px
78 -1.001935 3 Cl py 77 0.865660 3 Cl px
122 -0.694893 5 Cl px 76 -0.558708 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.769128D-02
MO Center= 5.5D-02, 7.2D-02, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.545956 1 C s 76 -2.173757 3 Cl s
93 -2.073714 4 H s 16 -1.353383 1 C py
43 1.344024 2 C py 42 1.267295 2 C px
41 -1.010937 2 C s 44 -0.986785 2 C pz
92 -0.846465 4 H s 122 0.652205 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.792126D-02
MO Center= 2.6D-01, -7.5D-02, -9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.033341 3 Cl pz 17 -0.765410 1 C pz
124 -0.562612 5 Cl pz 77 0.531544 3 Cl px
15 -0.375008 1 C px 75 -0.365574 3 Cl pz
44 0.324927 2 C pz 122 -0.302516 5 Cl px
78 0.278503 3 Cl py 120 0.279873 5 Cl pz
Vector 35 Occ=0.000000D+00 E= 8.278185D-02
MO Center= -7.0D-01, -3.1D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.031703 2 C s 14 -9.276103 1 C s
76 -5.072934 3 Cl s 43 3.593246 2 C py
16 -2.284324 1 C py 121 1.657627 5 Cl s
123 -1.256641 5 Cl py 93 1.228185 4 H s
10 1.171970 1 C s 17 1.027470 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.906431D-02
MO Center= -5.3D-01, -2.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.374693 5 Cl pz 44 -0.961158 2 C pz
79 0.902663 3 Cl pz 17 -0.792022 1 C pz
122 0.680443 5 Cl px 42 -0.447610 2 C px
77 0.448655 3 Cl px 120 -0.397996 5 Cl pz
123 0.362398 5 Cl py 15 -0.360495 1 C px
Vector 37 Occ=0.000000D+00 E= 9.798777D-02
MO Center= -8.2D-02, -8.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.727839 1 C s 41 -10.092201 2 C s
15 4.468266 1 C px 16 3.405460 1 C py
121 -3.420173 5 Cl s 93 3.389906 4 H s
17 -3.141737 1 C pz 122 -1.524202 5 Cl px
77 0.939613 3 Cl px 76 -0.845096 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.092422D-01
MO Center= -2.9D-01, 2.5D-01, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.276700 1 C s 41 -5.772222 2 C s
42 3.208986 2 C px 15 2.620870 1 C px
121 2.077211 5 Cl s 123 -1.687949 5 Cl py
78 1.673409 3 Cl py 44 -1.521362 2 C pz
93 -1.318164 4 H s 77 -1.271410 3 Cl px
Vector 39 Occ=0.000000D+00 E= 1.130001D-01
MO Center= -3.0D-01, -1.4D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.250842 2 C s 16 -8.338757 1 C py
14 -7.201154 1 C s 121 6.357610 5 Cl s
43 6.196580 2 C py 76 -5.563161 3 Cl s
93 -4.998385 4 H s 17 1.985430 1 C pz
42 -1.123550 2 C px 44 -1.097606 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311816D-01
MO Center= 1.0D-01, -6.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.795247 2 C pz 17 3.496620 1 C pz
42 -1.880258 2 C px 79 1.802280 3 Cl pz
15 1.732704 1 C px 124 -1.437032 5 Cl pz
43 -1.005357 2 C py 16 0.913409 1 C py
77 0.899706 3 Cl px 122 -0.716682 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.363528D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.830604 2 C s 93 -6.822190 4 H s
15 -6.070762 1 C px 14 -4.288978 1 C s
17 3.615262 1 C pz 42 -3.036375 2 C px
16 -2.149547 1 C py 44 1.870487 2 C pz
43 -1.279571 2 C py 92 -1.277000 4 H s
Vector 42 Occ=0.000000D+00 E= 1.545034D-01
MO Center= 3.2D-01, -5.2D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.119167 1 C s 76 -15.655855 3 Cl s
42 12.101661 2 C px 41 -11.405419 2 C s
44 -7.599375 2 C pz 121 -6.315261 5 Cl s
43 5.855991 2 C py 15 3.404200 1 C px
78 3.237893 3 Cl py 123 2.173902 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.664331D-01
MO Center= -5.0D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.951852 2 C s 14 64.701255 1 C s
15 16.876970 1 C px 42 16.445151 2 C px
17 -8.625997 1 C pz 44 -8.242700 2 C pz
76 2.387680 3 Cl s 77 -1.955987 3 Cl px
93 1.142166 4 H s 122 -1.072632 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.128211D-01
MO Center= 1.6D-01, -1.3D-02, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.824773 3 Cl s 121 -20.975782 5 Cl s
41 -18.362080 2 C s 43 -13.805830 2 C py
16 12.817504 1 C py 14 10.776383 1 C s
42 -8.410948 2 C px 44 7.889723 2 C pz
15 -7.354205 1 C px 123 4.674991 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.219259D-01
MO Center= -5.2D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.257268 2 C s 14 23.856678 1 C s
121 14.289493 5 Cl s 16 -13.328573 1 C py
42 9.705669 2 C px 15 9.021554 1 C px
43 6.840941 2 C py 44 -6.700677 2 C pz
93 -5.819658 4 H s 76 -4.772035 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.694887D-01
MO Center= 2.9D-02, -3.2D-01, 7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -36.211049 2 C s 14 35.070296 1 C s
15 9.127419 1 C px 42 8.643778 2 C px
17 -5.831894 1 C pz 10 -5.431184 1 C s
16 4.684725 1 C py 37 4.481223 2 C s
121 -4.302412 5 Cl s 44 -3.797510 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.292098D-01
MO Center= 2.2D-01, -4.8D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.323066 3 Cl d 0 88 0.313369 3 Cl d 1
41 0.266578 2 C s 133 -0.244218 5 Cl d 1
51 0.225187 2 C d -1 89 -0.215360 3 Cl d 2
75 -0.210397 3 Cl pz 134 0.195761 5 Cl d 2
131 -0.191869 5 Cl d -1 132 -0.182762 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.307421D-01
MO Center= 1.4D-01, -2.1D-01, -1.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.709486 1 C s 76 -4.638409 3 Cl s
42 4.493917 2 C px 16 -4.438710 1 C py
93 -3.581353 4 H s 41 -3.181368 2 C s
44 -3.048721 2 C pz 43 2.984090 2 C py
92 -2.311909 4 H s 78 1.366584 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.533901D-01
MO Center= 8.2D-01, 2.0D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.544122 3 Cl d -1 79 0.501847 3 Cl pz
75 -0.448078 3 Cl pz 44 -0.384751 2 C pz
124 0.283945 5 Cl pz 120 -0.282257 5 Cl pz
131 -0.254690 5 Cl d -1 77 0.251588 3 Cl px
89 0.245893 3 Cl d 2 73 -0.228592 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.578436D-01
MO Center= 2.2D-01, 2.2D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.533657 2 C s 14 -2.716163 1 C s
42 -1.620721 2 C px 16 -1.355965 1 C py
77 1.239637 3 Cl px 73 -1.109903 3 Cl px
118 1.085662 5 Cl px 37 -1.045519 2 C s
43 0.955801 2 C py 92 -0.935501 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744513D-01
MO Center= 5.8D-01, 2.8D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.122180 2 C s 76 -5.029796 3 Cl s
14 -2.989347 1 C s 43 2.324109 2 C py
92 1.431903 4 H s 74 1.260916 3 Cl py
15 1.093556 1 C px 93 1.031202 4 H s
44 -0.903340 2 C pz 123 -0.906917 5 Cl py
Vector 52 Occ=0.000000D+00 E= 3.846334D-01
MO Center= -5.0D-02, 2.1D-01, -3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.859249 3 Cl pz 79 -0.712633 3 Cl pz
73 0.417950 3 Cl px 132 -0.375199 5 Cl d 0
120 -0.354168 5 Cl pz 77 -0.349361 3 Cl px
72 -0.330334 3 Cl pz 124 0.321419 5 Cl pz
133 -0.318776 5 Cl d 1 87 -0.300722 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.874076D-01
MO Center= 2.1D-02, 2.2D-01, -6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.390399 1 C s 41 -6.835713 2 C s
121 -3.624479 5 Cl s 76 3.461154 3 Cl s
16 2.142528 1 C py 43 -2.054687 2 C py
37 1.824778 2 C s 11 -1.253016 1 C px
78 -1.135900 3 Cl py 119 1.021598 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.011318D-01
MO Center= -6.4D-01, 4.1D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.831001 3 Cl pz 79 0.830307 3 Cl pz
17 0.797932 1 C pz 44 -0.788964 2 C pz
124 -0.574838 5 Cl pz 120 0.450531 5 Cl pz
42 -0.438662 2 C px 131 0.431037 5 Cl d -1
73 -0.427657 3 Cl px 77 0.412886 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.041511D-01
MO Center= -7.2D-01, 5.1D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.730343 3 Cl s 10 3.352899 1 C s
121 -2.605551 5 Cl s 37 -2.424749 2 C s
119 2.182166 5 Cl py 43 -2.103603 2 C py
42 -1.869312 2 C px 15 -1.698549 1 C px
44 1.508413 2 C pz 92 -1.471000 4 H s
Vector 56 Occ=0.000000D+00 E= 4.183247D-01
MO Center= -3.9D-01, -1.6D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.793950 2 C s 76 -1.295589 3 Cl s
73 1.267268 3 Cl px 118 -1.113648 5 Cl px
92 -1.071989 4 H s 14 1.009060 1 C s
11 -0.977806 1 C px 10 -0.814061 1 C s
39 0.729376 2 C py 16 -0.714186 1 C py
Vector 57 Occ=0.000000D+00 E= 4.185261D-01
MO Center= -1.7D-01, 3.1D-01, 1.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.341653 5 Cl pz 75 1.120019 3 Cl pz
124 -0.895454 5 Cl pz 118 0.712718 5 Cl px
117 -0.616677 5 Cl pz 79 -0.568920 3 Cl pz
72 -0.544032 3 Cl pz 73 0.509339 3 Cl px
122 -0.469759 5 Cl px 119 0.375634 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.520393D-01
MO Center= 6.7D-03, -2.4D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.518474 2 C s 76 -6.600209 3 Cl s
14 -4.717267 1 C s 16 -4.652912 1 C py
43 3.332583 2 C py 93 -2.804906 4 H s
121 2.570251 5 Cl s 17 2.017311 1 C pz
37 2.021951 2 C s 74 1.810419 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.645034D-01
MO Center= -2.7D-01, 1.5D-01, 9.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.336336 5 Cl pz 75 -0.997734 3 Cl pz
124 -0.881194 5 Cl pz 118 0.669333 5 Cl px
117 -0.614664 5 Cl pz 79 0.574935 3 Cl pz
73 -0.499877 3 Cl px 72 0.452839 3 Cl pz
122 -0.440566 5 Cl px 119 0.357979 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.841264D-01
MO Center= -1.8D-01, 1.9D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.380559 1 C s 76 -6.257691 3 Cl s
41 -5.113065 2 C s 42 4.757297 2 C px
16 -3.834430 1 C py 121 3.533417 5 Cl s
15 3.111937 1 C px 44 -3.115184 2 C pz
43 2.739525 2 C py 93 -2.163876 4 H s
Vector 61 Occ=0.000000D+00 E= 4.950842D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.012617 1 C pz 17 -0.815857 1 C pz
75 -0.588795 3 Cl pz 9 -0.541170 1 C pz
124 0.529590 5 Cl pz 40 0.520705 2 C pz
11 0.513305 1 C px 79 0.504706 3 Cl pz
15 -0.422220 1 C px 120 -0.394293 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.038494D-01
MO Center= -4.7D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.893116 1 C s 16 -8.177025 1 C py
121 7.818921 5 Cl s 76 -6.577326 3 Cl s
41 -5.888773 2 C s 43 5.673344 2 C py
92 -5.240349 4 H s 42 4.730197 2 C px
44 -3.890167 2 C pz 15 3.512334 1 C px
Vector 63 Occ=0.000000D+00 E= 5.412055D-01
MO Center= 6.1D-01, -1.1D+00, -5.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.070925 1 C s 41 -13.426490 2 C s
42 4.580046 2 C px 76 -4.575500 3 Cl s
10 4.366705 1 C s 15 4.229233 1 C px
38 4.150997 2 C px 92 2.839138 4 H s
17 -2.719563 1 C pz 11 2.617353 1 C px
Vector 64 Occ=0.000000D+00 E= 5.678092D-01
MO Center= 6.3D-02, -5.3D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.514928 3 Cl s 41 -9.929149 2 C s
121 -8.709240 5 Cl s 16 5.335029 1 C py
14 5.130679 1 C s 43 -4.419954 2 C py
11 -4.291908 1 C px 10 -4.055407 1 C s
37 3.368581 2 C s 38 -3.251567 2 C px
Vector 65 Occ=0.000000D+00 E= 5.730780D-01
MO Center= 2.2D-01, -1.1D+00, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.817681 2 C pz 44 -1.790103 2 C pz
17 1.378885 1 C pz 13 -1.009843 1 C pz
79 0.972059 3 Cl pz 38 0.922206 2 C px
42 -0.909830 2 C px 75 -0.899126 3 Cl pz
15 0.671619 1 C px 36 -0.598224 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.935444D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.394145 3 Cl s 92 -3.265033 4 H s
10 3.231955 1 C s 37 2.969865 2 C s
42 2.843755 2 C px 41 -2.474540 2 C s
14 2.421947 1 C s 43 2.088322 2 C py
12 -2.034691 1 C py 44 -1.985854 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.338435D-01
MO Center= -1.7D-01, -5.5D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.290465 1 C pz 41 1.150707 2 C s
11 0.877118 1 C px 14 -0.843473 1 C s
17 -0.757567 1 C pz 120 -0.749362 5 Cl pz
40 -0.733320 2 C pz 44 0.595582 2 C pz
76 -0.583793 3 Cl s 15 -0.554359 1 C px
Vector 68 Occ=0.000000D+00 E= 6.355415D-01
MO Center= 1.5D-01, -2.6D-01, -2.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.587703 2 C s 14 -6.154481 1 C s
76 -4.530280 3 Cl s 10 3.526495 1 C s
38 2.481908 2 C px 121 2.248949 5 Cl s
37 -2.082859 2 C s 43 1.746651 2 C py
16 -1.656709 1 C py 40 -1.430442 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.886198D-01
MO Center= -7.9D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.437122 5 Cl s 16 -5.484973 1 C py
41 -4.811863 2 C s 15 4.264635 1 C px
76 -3.978439 3 Cl s 43 3.333717 2 C py
42 2.803479 2 C px 44 -2.300618 2 C pz
92 -2.206579 4 H s 10 1.858894 1 C s
Vector 70 Occ=0.000000D+00 E= 7.268166D-01
MO Center= 4.5D-02, -5.6D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.343918 2 C s 14 -10.914722 1 C s
76 -9.832084 3 Cl s 121 4.284161 5 Cl s
43 3.702920 2 C py 12 -2.430874 1 C py
10 2.397969 1 C s 91 -2.109031 4 H s
16 -1.969355 1 C py 77 1.519500 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.510175D-01
MO Center= 1.8D-01, -5.2D-01, 4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.904579 1 C s 41 -15.927848 2 C s
10 -9.614212 1 C s 37 9.281994 2 C s
42 6.965572 2 C px 76 -5.297099 3 Cl s
15 5.164547 1 C px 38 -4.828132 2 C px
44 -4.107717 2 C pz 11 -3.672102 1 C px
Vector 72 Occ=0.000000D+00 E= 7.777671D-01
MO Center= 7.2D-02, -6.0D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.777445 2 C s 14 19.306349 1 C s
10 -8.617339 1 C s 15 6.486095 1 C px
37 6.485903 2 C s 42 5.883508 2 C px
121 3.413601 5 Cl s 44 -3.304913 2 C pz
17 -2.915370 1 C pz 38 -2.863537 2 C px
Vector 73 Occ=0.000000D+00 E= 8.283371D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.651623 1 C s 41 -15.840551 2 C s
37 9.418717 2 C s 10 -6.799991 1 C s
42 4.087945 2 C px 15 3.595608 1 C px
11 -3.476623 1 C px 121 -3.248834 5 Cl s
16 2.737926 1 C py 17 -2.547631 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.446077D-01
MO Center= 1.7D-01, -8.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.223749 2 C pz 13 -0.845842 1 C pz
75 -0.770171 3 Cl pz 99 0.645579 4 H pz
38 0.548217 2 C px 44 -0.549323 2 C pz
11 -0.521390 1 C px 79 0.450340 3 Cl pz
87 -0.446798 3 Cl d 0 51 0.443828 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.811842D-01
MO Center= -6.0D-01, -8.1D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.340634 1 C pz 99 -0.715368 4 H pz
40 -0.693718 2 C pz 11 0.667869 1 C px
120 -0.646826 5 Cl pz 131 0.438271 5 Cl d -1
17 -0.433946 1 C pz 53 -0.432650 2 C d 1
52 -0.360631 2 C d 0 97 -0.358024 4 H px
Vector 76 Occ=0.000000D+00 E= 9.806199D-01
MO Center= -6.3D-01, -5.9D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.939147 5 Cl s 76 -2.921875 3 Cl s
37 -2.433924 2 C s 11 2.208268 1 C px
14 -1.958490 1 C s 16 -1.908613 1 C py
12 -1.469553 1 C py 10 1.375514 1 C s
60 1.375911 3 Cl s 42 1.334425 2 C px
Vector 77 Occ=0.000000D+00 E= 1.071501D+00
MO Center= 1.1D+00, -7.2D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.787405 3 Cl s 60 -4.849192 3 Cl s
37 4.181171 2 C s 14 -4.088175 1 C s
43 -2.924392 2 C py 41 -2.819843 2 C s
42 -2.800464 2 C px 59 2.539344 3 Cl s
16 2.449588 1 C py 44 2.180676 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.131017D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.291824 1 C d 0 99 -1.026575 4 H pz
40 0.884812 2 C pz 24 -0.869426 1 C d -1
13 -0.736641 1 C pz 23 -0.724172 1 C d -2
38 0.648288 2 C px 53 0.616483 2 C d 1
26 0.613001 1 C d 1 51 0.592324 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.133546D+00
MO Center= -1.1D+00, -2.5D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.930416 2 C s 11 -5.566337 1 C px
41 -4.858810 2 C s 105 -4.782018 5 Cl s
10 -4.373274 1 C s 121 4.255346 5 Cl s
15 2.820538 1 C px 38 -2.401832 2 C px
13 2.176926 1 C pz 104 2.092296 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.190441D+00
MO Center= 4.0D-01, -7.7D-01, 4.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.426303 1 C s 14 -9.456666 1 C s
37 -7.088688 2 C s 41 6.466270 2 C s
38 6.321737 2 C px 11 4.456391 1 C px
60 -4.255012 3 Cl s 40 -3.478138 2 C pz
42 -2.862575 2 C px 13 -2.416469 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.204201D+00
MO Center= 1.4D-01, -8.1D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.359712 2 C d 0 26 0.905750 1 C d 1
13 -0.893580 1 C pz 53 0.876751 2 C d 1
40 0.799634 2 C pz 24 0.731156 1 C d -1
27 -0.716888 1 C d 2 25 0.697385 1 C d 0
50 -0.659629 2 C d -2 11 -0.573946 1 C px
Vector 82 Occ=0.000000D+00 E= 1.244140D+00
MO Center= -2.8D-01, -8.1D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.561323 2 C s 14 7.748834 1 C s
10 -7.084462 1 C s 41 -5.896816 2 C s
92 -3.259905 4 H s 60 -2.993360 3 Cl s
12 -2.939688 1 C py 105 2.649388 5 Cl s
39 2.501702 2 C py 16 -2.271801 1 C py
Vector 83 Occ=0.000000D+00 E= 1.315853D+00
MO Center= -4.8D-01, -6.8D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.908386 5 Cl s 16 2.007453 1 C py
10 -1.947204 1 C s 121 -1.785884 5 Cl s
14 -1.770378 1 C s 37 -1.747535 2 C s
6 1.655505 1 C s 33 1.615089 2 C s
38 1.489501 2 C px 12 -1.401852 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427367D+00
MO Center= -5.6D-01, -1.0D+00, 5.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.002716 1 C s 91 -4.508433 4 H s
92 -2.668166 4 H s 121 2.417061 5 Cl s
14 -2.377861 1 C s 98 -1.978721 4 H py
27 -1.706103 1 C d 2 16 -1.623410 1 C py
11 -1.525122 1 C px 8 -1.422172 1 C py
Vector 85 Occ=0.000000D+00 E= 1.438837D+00
MO Center= -2.1D-01, -1.2D+00, 4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.691657 1 C s 41 7.522701 2 C s
37 -6.751924 2 C s 14 -6.707476 1 C s
38 2.814463 2 C px 121 2.542868 5 Cl s
91 -2.437830 4 H s 92 -2.416982 4 H s
16 -2.231443 1 C py 11 2.191546 1 C px
Vector 86 Occ=0.000000D+00 E= 1.671529D+00
MO Center= 2.5D-01, -9.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.661082 1 C s 41 -10.219658 2 C s
37 9.771291 2 C s 10 -5.318127 1 C s
42 3.552668 2 C px 60 -3.335022 3 Cl s
23 3.250980 1 C d -2 15 2.896574 1 C px
50 2.768550 2 C d -2 44 -2.091557 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141643D+00
MO Center= 4.9D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.501470 3 Cl pz 69 1.378521 3 Cl pz
117 -1.033765 5 Cl pz 114 0.974767 5 Cl pz
75 0.874755 3 Cl pz 70 -0.752256 3 Cl px
67 0.689759 3 Cl px 120 0.576170 5 Cl pz
63 -0.540227 3 Cl pz 115 -0.516837 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184229D+00
MO Center= 8.8D-01, 3.3D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.584807 2 C s 14 -1.968472 1 C s
37 -1.745231 2 C s 71 -1.469557 3 Cl py
10 1.323052 1 C s 70 1.258916 3 Cl px
67 -1.197874 3 Cl px 68 1.202630 3 Cl py
38 0.912903 2 C px 73 -0.851413 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200413D+00
MO Center= -5.2D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.530807 5 Cl pz 114 -1.384698 5 Cl pz
72 -1.095309 3 Cl pz 69 0.962468 3 Cl pz
120 -0.929073 5 Cl pz 115 0.762271 5 Cl px
112 -0.689664 5 Cl px 75 0.670283 3 Cl pz
70 -0.544208 3 Cl px 108 0.538994 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.218172D+00
MO Center= -9.9D-02, 3.5D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.796022 1 C s 41 -1.551182 2 C s
76 -1.355881 3 Cl s 15 1.178507 1 C px
91 -1.121885 4 H s 115 -1.068374 5 Cl px
42 1.052426 2 C px 112 0.925776 5 Cl px
37 0.888153 2 C s 121 0.871643 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237222D+00
MO Center= 1.3D+00, 2.1D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.694497 3 Cl d -1 83 0.542447 3 Cl d 1
84 -0.477877 3 Cl d 2 86 -0.467339 3 Cl d -1
88 -0.356016 3 Cl d 1 89 0.315939 3 Cl d 2
127 -0.223032 5 Cl d 0 117 -0.221743 5 Cl pz
82 0.220436 3 Cl d 0 114 0.199472 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250279D+00
MO Center= 3.8D-02, 3.2D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.959247 5 Cl py 14 0.944310 1 C s
113 0.862028 5 Cl py 42 0.784744 2 C px
76 -0.762687 3 Cl s 41 -0.727760 2 C s
119 0.574031 5 Cl py 91 -0.560813 4 H s
70 -0.547114 3 Cl px 82 -0.462134 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275367D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.764896 5 Cl d 0 132 -0.506861 5 Cl d 0
125 -0.409445 5 Cl d -2 128 0.401283 5 Cl d 1
126 -0.364450 5 Cl d -1 130 0.271631 5 Cl d -2
133 -0.265140 5 Cl d 1 44 -0.246459 2 C pz
72 0.246127 3 Cl pz 131 0.242876 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.299144D+00
MO Center= -2.7D-01, 2.9D-01, 5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.185550 2 C s 14 -6.297157 1 C s
15 -1.584339 1 C px 42 -1.321944 2 C px
37 -1.250551 2 C s 71 -1.195864 3 Cl py
76 -1.038348 3 Cl s 17 0.936315 1 C pz
68 0.843037 3 Cl py 10 0.741568 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308482D+00
MO Center= -7.2D-01, 4.5D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.025218 5 Cl s 16 -1.567980 1 C py
14 -1.249196 1 C s 115 -1.055474 5 Cl px
116 0.886152 5 Cl py 112 0.864736 5 Cl px
93 -0.763161 4 H s 113 -0.703139 5 Cl py
71 0.654196 3 Cl py 76 0.632580 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366559D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.620767 3 Cl d 0 87 -0.547445 3 Cl d 0
126 -0.473152 5 Cl d -1 81 -0.384760 3 Cl d -1
131 0.381182 5 Cl d -1 80 -0.362961 3 Cl d -2
86 0.342610 3 Cl d -1 128 -0.342188 5 Cl d 1
85 0.321144 3 Cl d -2 129 0.310844 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414091D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642619 5 Cl d -1 131 -0.581494 5 Cl d -1
82 0.478684 3 Cl d 0 87 -0.474604 3 Cl d 0
128 0.401155 5 Cl d 1 129 -0.383147 5 Cl d 2
133 -0.368089 5 Cl d 1 134 0.349371 5 Cl d 2
13 -0.327262 1 C pz 40 0.314330 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.420591D+00
MO Center= 3.4D-01, 2.5D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.533882 3 Cl s 121 -3.109493 5 Cl s
16 2.537960 1 C py 43 -2.412915 2 C py
10 -2.314958 1 C s 37 2.079707 2 C s
42 -1.898801 2 C px 44 1.593346 2 C pz
14 -1.281660 1 C s 15 -1.255062 1 C px
Vector 99 Occ=0.000000D+00 E= 2.422303D+00
MO Center= 5.7D-01, 2.2D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.507398 2 C s 14 -4.260310 1 C s
76 -3.668063 3 Cl s 121 3.174922 5 Cl s
37 -2.664585 2 C s 16 -2.061997 1 C py
43 1.749398 2 C py 10 1.619757 1 C s
71 -1.085502 3 Cl py 23 -0.993631 1 C d -2
Vector 100 Occ=0.000000D+00 E= 2.449196D+00
MO Center= -7.5D-01, 2.2D-01, 3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.686785 1 C s 37 -3.490650 2 C s
11 1.859631 1 C px 38 1.727055 2 C px
14 -1.335337 1 C s 91 -1.322115 4 H s
13 -0.939235 1 C pz 16 0.915596 1 C py
76 0.888134 3 Cl s 129 0.797657 5 Cl d 2
Vector 101 Occ=0.000000D+00 E= 2.546318D+00
MO Center= -4.5D-01, -3.7D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.479744 1 C s 41 -4.143466 2 C s
91 2.268201 4 H s 12 1.905935 1 C py
37 1.603190 2 C s 60 -1.464057 3 Cl s
105 -1.422660 5 Cl s 121 -0.916732 5 Cl s
71 0.869349 3 Cl py 42 0.821751 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588410D+00
MO Center= 1.1D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.027075 2 C pz 9 0.885623 1 C pz
32 -0.843238 2 C pz 5 -0.734577 1 C pz
34 0.511275 2 C px 40 -0.502665 2 C pz
7 0.440509 1 C px 30 -0.420251 2 C px
3 -0.369159 1 C px 72 -0.347751 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.709369D+00
MO Center= 9.7D-02, -9.5D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.269105 1 C s 41 -8.048776 2 C s
10 -5.062413 1 C s 91 3.833346 4 H s
60 1.968124 3 Cl s 39 -1.709990 2 C py
38 -1.622158 2 C px 12 1.579278 1 C py
42 1.534612 2 C px 40 1.270084 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734208D+00
MO Center= -2.5D-01, -1.9D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.081676 1 C s 41 -6.689613 2 C s
10 -5.953893 1 C s 37 5.588420 2 C s
60 -3.504735 3 Cl s 105 2.954672 5 Cl s
42 2.013667 2 C px 116 -1.970207 5 Cl py
71 1.722646 3 Cl py 39 1.587167 2 C py
Vector 105 Occ=0.000000D+00 E= 2.760899D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.240634 1 C pz 36 -1.123448 2 C pz
5 -0.855847 1 C pz 32 0.753835 2 C pz
7 0.620776 1 C px 34 -0.561760 2 C px
17 0.504023 1 C pz 13 -0.481624 1 C pz
44 -0.483254 2 C pz 40 0.455641 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921533D+00
MO Center= -4.1D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.226456 2 C s 41 -4.884080 2 C s
14 3.657008 1 C s 10 -3.291526 1 C s
91 -1.784529 4 H s 11 -1.692660 1 C px
15 1.574854 1 C px 12 -1.549786 1 C py
60 -1.277832 3 Cl s 13 1.265384 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.974047D+00
MO Center= 1.0D-01, -8.6D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.335032 2 C s 14 -3.471160 1 C s
37 -2.347825 2 C s 10 2.021079 1 C s
15 -1.370155 1 C px 42 -1.107714 2 C px
60 0.947864 3 Cl s 11 0.896515 1 C px
35 -0.872909 2 C py 26 0.812722 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974349D+00
MO Center= 8.0D-02, -9.1D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.520775 2 C s 14 -1.217411 1 C s
37 -0.839779 2 C s 10 0.722139 1 C s
21 -0.521016 1 C d 1 26 0.498478 1 C d 1
49 -0.498060 2 C d 2 15 -0.491967 1 C px
42 -0.471327 2 C px 20 -0.439758 1 C d 0
Vector 109 Occ=0.000000D+00 E= 3.101604D+00
MO Center= -9.1D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.420327 2 C s 14 4.985375 1 C s
37 3.748576 2 C s 10 -2.988611 1 C s
91 1.780985 4 H s 8 1.121275 1 C py
42 1.080883 2 C px 60 -1.023075 3 Cl s
15 0.947695 1 C px 11 -0.906066 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103247D+00
MO Center= 3.6D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.580679 1 C d -1 46 0.576019 2 C d -1
47 -0.447418 2 C d 0 45 0.367835 2 C d -2
24 -0.314596 1 C d -1 22 -0.308244 1 C d 2
52 0.309709 2 C d 0 21 0.304209 1 C d 1
51 -0.272804 2 C d -1 13 -0.224767 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.208985D+00
MO Center= -3.6D-01, -8.9D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.378731 2 C s 105 -2.038109 5 Cl s
11 -1.580967 1 C px 41 -1.565847 2 C s
8 1.516989 1 C py 116 1.273375 5 Cl py
14 1.237458 1 C s 7 -1.096386 1 C px
23 -1.060560 1 C d -2 115 -0.987973 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273855D+00
MO Center= 5.7D-02, -9.4D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.103780 3 Cl s 37 -1.490883 2 C s
91 1.407171 4 H s 10 -1.276587 1 C s
8 1.197895 1 C py 92 1.090926 4 H s
98 0.949115 4 H py 16 0.921265 1 C py
39 -0.911320 2 C py 70 -0.897079 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.288576D+00
MO Center= 1.2D-01, -7.9D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.912916 1 C s 14 -4.377221 1 C s
41 2.656181 2 C s 37 -2.432688 2 C s
91 -1.822796 4 H s 34 1.567159 2 C px
105 -1.486947 5 Cl s 38 1.053743 2 C px
42 -0.939121 2 C px 36 -0.904651 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.300545D+00
MO Center= -3.2D-02, -9.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.628886 2 C d -1 24 -0.624154 1 C d -1
19 0.613024 1 C d -1 51 0.550876 2 C d -1
13 -0.343751 1 C pz 40 0.345367 2 C pz
18 0.336109 1 C d -2 50 0.322573 2 C d -2
23 -0.318459 1 C d -2 52 -0.312134 2 C d 0
Vector 115 Occ=0.000000D+00 E= 3.360189D+00
MO Center= -4.2D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.040181 2 C s 10 -5.234687 1 C s
14 4.731288 1 C s 41 -4.311109 2 C s
38 -2.431616 2 C px 11 -1.922447 1 C px
42 1.475922 2 C px 7 -1.436025 1 C px
13 1.188650 1 C pz 40 1.065075 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.545270D+00
MO Center= 2.9D-04, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.951173 2 C pz 41 -0.951702 2 C s
14 0.850067 1 C s 11 -0.819561 1 C px
27 -0.685640 1 C d 2 52 0.666023 2 C d 0
47 -0.626204 2 C d 0 53 0.523532 2 C d 1
37 0.506379 2 C s 48 -0.490992 2 C d 1
Vector 117 Occ=0.000000D+00 E= 3.545690D+00
MO Center= -1.5D-01, -8.4D-01, 3.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.988919 2 C s 14 -4.453339 1 C s
38 2.756957 2 C px 37 -2.624508 2 C s
11 2.471898 1 C px 60 -2.421334 3 Cl s
10 2.376040 1 C s 91 2.192158 4 H s
7 1.999482 1 C px 8 1.717745 1 C py
Vector 118 Occ=0.000000D+00 E= 3.708231D+00
MO Center= -8.2D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.491824 2 C s 14 -2.729058 1 C s
23 -1.980746 1 C d -2 121 1.779903 5 Cl s
76 -1.522532 3 Cl s 50 -1.428298 2 C d -2
37 -1.269098 2 C s 16 -1.220613 1 C py
12 -1.154746 1 C py 39 1.128421 2 C py
Vector 119 Occ=0.000000D+00 E= 3.842643D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.017928 4 H pz 99 -0.853729 4 H pz
94 0.509787 4 H px 97 -0.427748 4 H px
13 0.352402 1 C pz 19 0.319506 1 C d -1
20 -0.310152 1 C d 0 24 -0.302398 1 C d -1
25 0.299022 1 C d 0 95 0.273663 4 H py
Vector 120 Occ=0.000000D+00 E= 3.946173D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.432684 1 C s 37 -2.958587 2 C s
11 2.563924 1 C px 38 1.901065 2 C px
121 1.219718 5 Cl s 40 -1.079478 2 C pz
97 -1.067401 4 H px 13 -1.046839 1 C pz
94 1.042402 4 H px 12 -0.883669 1 C py
Vector 121 Occ=0.000000D+00 E= 4.351039D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.657198 1 C s 7 -1.363404 1 C px
91 -1.346229 4 H s 37 -1.325744 2 C s
34 -1.273294 2 C px 60 1.107240 3 Cl s
76 -1.089346 3 Cl s 121 0.991704 5 Cl s
92 -0.907455 4 H s 105 -0.897406 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.793903D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.964891 1 C s 41 1.620266 2 C s
92 -1.369894 4 H s 14 -1.325686 1 C s
16 -1.267156 1 C py 7 1.239674 1 C px
34 1.123088 2 C px 60 -1.038264 3 Cl s
8 0.968887 1 C py 121 0.958951 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.581796D+00
MO Center= 2.6D-01, 3.4D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.556367 1 C s 58 2.454029 3 Cl s
57 -2.051518 3 Cl s 103 2.050928 5 Cl s
76 -1.976321 3 Cl s 102 -1.718853 5 Cl s
59 -1.598259 3 Cl s 60 1.401591 3 Cl s
104 -1.336617 5 Cl s 121 -1.261699 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.682111D+00
MO Center= -3.0D-01, 3.7D-01, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.472670 3 Cl s 103 2.474448 5 Cl s
58 -2.085467 3 Cl s 121 -2.078810 5 Cl s
102 -2.057188 5 Cl s 57 1.728524 3 Cl s
104 -1.637365 5 Cl s 14 -1.461107 1 C s
59 1.381355 3 Cl s 42 -1.337415 2 C px
Vector 125 Occ=0.000000D+00 E= 2.315827D+01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.686888 2 C s 28 -1.562307 2 C s
14 1.453687 1 C s 2 1.386241 1 C s
1 -1.284610 1 C s 41 -1.205124 2 C s
42 0.562714 2 C px 33 -0.532149 2 C s
91 0.529521 4 H s 37 0.462967 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376800D+01
MO Center= -8.9D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.736715 1 C s 1 -1.571771 1 C s
29 -1.428860 2 C s 28 1.292825 2 C s
6 -0.679925 1 C s 33 0.546620 2 C s
10 -0.501122 1 C s 34 -0.437902 2 C px
14 -0.405894 1 C s 7 -0.382173 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558077D+01
MO Center= -7.8D-03, 3.6D-01, -9.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.123923 3 Cl pz 63 2.103333 3 Cl pz
111 2.108076 5 Cl pz 108 2.086879 5 Cl pz
69 -1.494000 3 Cl pz 114 -1.478089 5 Cl pz
64 1.061391 3 Cl px 61 1.051103 3 Cl px
109 1.053904 5 Cl px 106 1.043308 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569039D+01
MO Center= 7.8D-01, 2.9D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.204626 3 Cl py 62 2.185744 3 Cl py
64 -1.985230 3 Cl px 61 -1.967843 3 Cl px
68 -1.568879 3 Cl py 67 1.405000 3 Cl px
109 1.159218 5 Cl px 106 1.148584 5 Cl px
110 1.025475 5 Cl py 107 1.016182 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569484D+01
MO Center= -2.6D-02, 3.6D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.150175 5 Cl pz 66 2.128115 3 Cl pz
108 -2.130837 5 Cl pz 63 2.109738 3 Cl pz
114 1.521320 5 Cl pz 69 -1.510578 3 Cl pz
109 -1.030361 5 Cl px 106 -1.021099 5 Cl px
64 1.001981 3 Cl px 61 0.993335 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584624D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.594329 1 C s 41 -2.355015 2 C s
109 -1.914233 5 Cl px 106 -1.899730 5 Cl px
110 -1.795237 5 Cl py 107 -1.781778 5 Cl py
111 1.439546 5 Cl pz 108 1.428677 5 Cl pz
112 1.370621 5 Cl px 65 1.317714 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664451D+01
MO Center= -3.8D-01, 3.6D-01, 9.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.143721 5 Cl py 110 2.143459 5 Cl py
106 -1.728926 5 Cl px 109 -1.728967 5 Cl px
113 -1.643023 5 Cl py 62 1.385498 3 Cl py
65 1.384347 3 Cl py 61 1.343744 3 Cl px
64 1.343062 3 Cl px 112 1.321903 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718416D+01
MO Center= 3.5D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.932967 2 C s 14 -2.583819 1 C s
37 -2.543137 2 C s 60 1.963434 3 Cl s
10 1.944745 1 C s 61 -1.777565 3 Cl px
64 -1.767764 3 Cl px 62 -1.743144 3 Cl py
65 -1.733370 3 Cl py 107 1.696546 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148796D+02
MO Center= 2.4D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.463199 3 Cl s 101 1.241497 5 Cl s
55 -1.175981 3 Cl s 57 -1.112259 3 Cl s
100 -0.997964 5 Cl s 102 -0.942512 5 Cl s
58 0.762378 3 Cl s 103 0.644390 5 Cl s
14 0.562743 1 C s 76 -0.443788 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149889D+02
MO Center= -2.8D-01, 3.8D-01, 3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.463812 5 Cl s 56 -1.242585 3 Cl s
100 -1.176112 5 Cl s 102 -1.115461 5 Cl s
55 0.998197 3 Cl s 57 0.948137 3 Cl s
103 0.768617 5 Cl s 58 -0.655124 3 Cl s
76 0.575440 3 Cl s 121 -0.483263 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007459D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007076D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.963016D+00
MO Center= 6.0D-01, -8.9D-01, -6.4D-02, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.561013 2 C s 29 0.460490 2 C s
1 0.052380 1 C s 2 0.043470 1 C s
14 -0.034228 1 C s 41 0.029108 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959135D+00
MO Center= -5.5D-01, -9.1D-01, 5.2D-01, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560819 1 C s 2 0.460211 1 C s
28 -0.052615 2 C s 29 -0.042729 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237817D+00
MO Center= 1.6D+00, 2.1D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610027 3 Cl s 57 0.496262 3 Cl s
56 -0.326373 3 Cl s 55 -0.121764 3 Cl s
59 0.062948 3 Cl s 76 0.051644 3 Cl s
14 -0.041047 1 C s 60 -0.029785 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.199853D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610103 5 Cl s 102 0.496228 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062915 5 Cl s 121 0.040057 5 Cl s
105 -0.029925 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064415D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.815991 3 Cl py 61 0.720384 3 Cl px
63 -0.576497 3 Cl pz 65 0.220152 3 Cl py
64 0.194354 3 Cl px 66 -0.155536 3 Cl pz
68 0.036195 3 Cl py 67 0.031942 3 Cl px
69 -0.025566 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053275D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.869364 3 Cl py 61 0.858751 3 Cl px
65 -0.234476 3 Cl py 64 0.231613 3 Cl px
63 -0.157415 3 Cl pz 66 -0.042456 3 Cl pz
68 -0.038246 3 Cl py 67 0.037751 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053163D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.077348 3 Cl pz 61 0.511176 3 Cl px
62 0.309862 3 Cl py 66 0.290565 3 Cl pz
64 0.137866 3 Cl px 65 0.083571 3 Cl py
69 0.047378 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026513D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.975702 5 Cl py 106 -0.743781 5 Cl px
110 0.263237 5 Cl py 109 -0.200668 5 Cl px
108 0.109448 5 Cl pz 113 0.043331 5 Cl py
112 -0.033024 5 Cl px 111 0.029529 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015683D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071174 5 Cl pz 106 0.535993 5 Cl px
107 0.288431 5 Cl py 111 0.288900 5 Cl pz
109 0.144559 5 Cl px 110 0.077791 5 Cl py
114 0.047164 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.014936D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.822902 5 Cl px 107 0.694451 5 Cl py
108 -0.598755 5 Cl pz 109 0.221940 5 Cl px
110 0.187294 5 Cl py 111 -0.161486 5 Cl pz
112 0.036198 5 Cl px 113 0.030556 5 Cl py
114 -0.026340 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.430495D-01
MO Center= 9.9D-01, -1.1D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.495700 3 Cl s 60 0.450434 3 Cl s
58 -0.327453 3 Cl s 14 0.276231 1 C s
33 0.227385 2 C s 76 -0.207284 3 Cl s
57 -0.177258 3 Cl s 104 0.140302 5 Cl s
6 0.134579 1 C s 105 0.125072 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.973498D-01
MO Center= -8.8D-01, 6.2D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483107 5 Cl s 105 0.445294 5 Cl s
103 -0.320431 5 Cl s 59 -0.236952 3 Cl s
6 0.226268 1 C s 60 -0.207631 3 Cl s
102 -0.174081 5 Cl s 58 0.154542 3 Cl s
41 0.147468 2 C s 121 -0.147821 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.726421D-01
MO Center= -2.9D-01, -5.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.321976 5 Cl s 6 0.320178 1 C s
105 -0.318807 5 Cl s 33 0.275394 2 C s
103 0.208224 5 Cl s 59 -0.197239 3 Cl s
60 -0.195882 3 Cl s 10 0.192412 1 C s
37 0.144579 2 C s 58 0.126082 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.168556D-01
MO Center= 2.5D-01, -4.3D-01, -8.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.274115 3 Cl s 41 -0.270718 2 C s
33 0.260643 2 C s 14 0.236188 1 C s
59 -0.220271 3 Cl s 37 0.218593 2 C s
6 -0.197673 1 C s 10 -0.171894 1 C s
91 -0.167362 4 H s 71 -0.160881 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.437569D-01
MO Center= 2.9D-01, -3.4D-01, -5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.249931 3 Cl py 7 0.195419 1 C px
34 -0.188130 2 C px 60 0.171560 3 Cl s
116 0.169408 5 Cl py 62 -0.166290 3 Cl py
70 0.141342 3 Cl px 3 0.138639 1 C px
72 -0.137030 3 Cl pz 30 -0.130548 2 C px
Vector 18 Occ=1.000000D+00 E=-4.218776D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.287903 2 C s 115 0.261820 5 Cl px
8 0.241828 1 C py 14 -0.235695 1 C s
116 -0.234805 5 Cl py 105 -0.196386 5 Cl s
106 -0.170210 5 Cl px 4 0.160567 1 C py
107 0.153590 5 Cl py 37 -0.146762 2 C s
Vector 19 Occ=1.000000D+00 E=-3.672961D-01
MO Center= 6.9D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.352759 3 Cl pz 63 -0.217292 3 Cl pz
75 0.181687 3 Cl pz 70 0.175508 3 Cl px
36 0.168803 2 C pz 69 0.159709 3 Cl pz
117 0.149675 5 Cl pz 9 0.138450 1 C pz
61 -0.108163 3 Cl px 32 0.107138 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.372999D-01
MO Center= 1.3D+00, -7.3D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484896 1 C s 41 -0.472090 2 C s
70 0.404709 3 Cl px 71 -0.313940 3 Cl py
61 -0.249132 3 Cl px 73 0.229057 3 Cl px
62 0.196060 3 Cl py 67 0.186123 3 Cl px
74 -0.184722 3 Cl py 37 0.182591 2 C s
Vector 21 Occ=1.000000D+00 E=-3.204645D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371911 5 Cl pz 72 -0.274044 3 Cl pz
108 -0.229704 5 Cl pz 120 0.212481 5 Cl pz
115 0.186352 5 Cl px 63 0.169084 3 Cl pz
114 0.169573 5 Cl pz 75 -0.159974 3 Cl pz
70 -0.135724 3 Cl px 9 0.129032 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.852498D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.487380 2 C s 14 0.468431 1 C s
115 0.356574 5 Cl px 116 0.330785 5 Cl py
117 -0.267771 5 Cl pz 118 0.232436 5 Cl px
106 -0.219002 5 Cl px 119 0.210309 5 Cl py
107 -0.206444 5 Cl py 120 -0.173099 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.323112D-01
MO Center= -2.5D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291768 5 Cl pz 72 0.219427 3 Cl pz
9 -0.209292 1 C pz 120 0.207387 5 Cl pz
36 -0.190927 2 C pz 13 -0.178444 1 C pz
108 -0.176480 5 Cl pz 40 -0.160958 2 C pz
75 0.159708 3 Cl pz 115 0.146310 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.624395D-01
MO Center= 5.5D-01, -7.1D-01, -8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.358798 2 C s 76 -0.326164 3 Cl s
121 0.315413 5 Cl s 35 -0.261840 2 C py
71 0.258567 3 Cl py 16 -0.255220 1 C py
39 -0.251686 2 C py 74 0.222951 3 Cl py
42 0.203882 2 C px 38 0.192001 2 C px
Vector 25 Occ=0.000000D+00 E=-4.538022D-02
MO Center= 1.1D-01, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.475887 1 C pz 44 -0.471864 2 C pz
40 -0.421876 2 C pz 13 0.382468 1 C pz
36 -0.276404 2 C pz 9 0.249302 1 C pz
15 0.232914 1 C px 42 -0.229840 2 C px
38 -0.208720 2 C px 11 0.189019 1 C px
Vector 26 Occ=0.000000D+00 E=-3.011804D-02
MO Center= 4.2D-01, 2.1D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.395336 2 C s 76 -1.963523 3 Cl s
121 -1.144246 5 Cl s 14 0.750166 1 C s
37 0.593036 2 C s 78 0.591498 3 Cl py
16 0.513999 1 C py 77 0.507656 3 Cl px
42 0.491785 2 C px 43 0.490051 2 C py
Vector 27 Occ=0.000000D+00 E=-1.056660D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.536673 4 H s 14 -1.704110 1 C s
10 -0.771387 1 C s 15 0.750730 1 C px
121 0.650613 5 Cl s 16 0.596027 1 C py
92 0.576372 4 H s 17 -0.536491 1 C pz
76 -0.490711 3 Cl s 123 -0.370241 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.343898D-03
MO Center= -6.8D-02, 2.1D-01, -2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.891534 1 C s 41 -7.836377 2 C s
121 -3.109993 5 Cl s 16 2.285988 1 C py
76 1.818877 3 Cl s 42 1.563229 2 C px
43 -1.243295 2 C py 93 1.235648 4 H s
17 -1.051482 1 C pz 123 1.027513 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.393888D-02
MO Center= 1.0D+00, -8.7D-03, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.732578 1 C s 76 -4.398108 3 Cl s
42 2.882806 2 C px 121 2.493068 5 Cl s
43 2.399330 2 C py 16 -2.293920 1 C py
44 -2.083867 2 C pz 93 -1.689311 4 H s
15 1.589293 1 C px 78 1.218984 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.900700D-02
MO Center= -1.3D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.456269 2 C s 14 -8.104455 1 C s
15 -3.999583 1 C px 42 -2.843501 2 C px
17 1.939209 1 C pz 93 -1.497337 4 H s
121 -1.384053 5 Cl s 44 1.375916 2 C pz
123 0.901669 5 Cl py 119 -0.403561 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.833875D-02
MO Center= 7.6D-02, -2.5D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.538210 3 Cl pz 17 0.430552 1 C pz
124 0.361876 5 Cl pz 77 0.272074 3 Cl px
75 -0.261191 3 Cl pz 120 -0.232726 5 Cl pz
15 0.212080 1 C px 122 0.182270 5 Cl px
13 -0.158858 1 C pz 78 0.145952 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.465059D-02
MO Center= -1.5D-01, 1.1D-01, 4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.793693 2 C s 14 -2.179321 1 C s
121 -1.688271 5 Cl s 16 1.613815 1 C py
42 -1.401984 2 C px 15 -1.275164 1 C px
78 -0.998021 3 Cl py 122 -0.847889 5 Cl px
77 0.784921 3 Cl px 44 0.727579 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.878168D-02
MO Center= 4.1D-01, -8.2D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093946 3 Cl pz 17 -0.776363 1 C pz
77 0.542569 3 Cl px 124 -0.503772 5 Cl pz
75 -0.389674 3 Cl pz 15 -0.373450 1 C px
78 0.292154 3 Cl py 44 0.261812 2 C pz
120 0.261300 5 Cl pz 122 -0.252100 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.987888D-02
MO Center= -1.2D-01, 8.4D-02, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.569978 1 C s 76 -2.350823 3 Cl s
93 -1.896663 4 H s 43 1.412307 2 C py
42 1.222210 2 C px 16 -1.141951 1 C py
44 -0.992499 2 C pz 41 -0.859959 2 C s
92 -0.855430 4 H s 122 0.602924 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.926537D-02
MO Center= -6.5D-01, -1.7D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.431680 2 C s 14 -11.657734 1 C s
76 -4.581322 3 Cl s 43 2.967062 2 C py
15 -1.750350 1 C px 16 -1.622289 1 C py
17 1.319697 1 C pz 93 1.268618 4 H s
10 1.230815 1 C s 123 -1.224098 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.188898D-02
MO Center= -7.6D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.478929 5 Cl pz 17 -0.988872 1 C pz
122 0.733775 5 Cl px 44 -0.729673 2 C pz
79 0.724613 3 Cl pz 15 -0.473963 1 C px
120 -0.417593 5 Cl pz 123 0.385683 5 Cl py
77 0.365239 3 Cl px 42 -0.341005 2 C px
Vector 37 Occ=0.000000D+00 E= 1.010162D-01
MO Center= -5.1D-02, -9.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.718614 1 C s 41 -11.605203 2 C s
15 4.592118 1 C px 16 4.041175 1 C py
121 -3.896761 5 Cl s 93 3.861939 4 H s
17 -3.373981 1 C pz 122 -1.515963 5 Cl px
43 -1.002207 2 C py 77 0.908127 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.132869D-01
MO Center= -8.7D-01, -1.3D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.027387 1 C s 121 4.842061 5 Cl s
16 -4.148517 1 C py 41 -4.023968 2 C s
15 3.910217 1 C px 76 -3.305590 3 Cl s
42 3.188932 2 C px 93 -3.051082 4 H s
43 2.464253 2 C py 44 -2.253788 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.192999D-01
MO Center= 5.0D-01, -1.2D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.667360 2 C s 14 -12.748444 1 C s
16 -7.025826 1 C py 43 5.913865 2 C py
76 -5.197832 3 Cl s 93 -3.987406 4 H s
121 3.894910 5 Cl s 42 -3.478281 2 C px
17 2.951677 1 C pz 15 -2.138085 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355200D-01
MO Center= 2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.859678 2 C pz 17 -3.438978 1 C pz
42 1.914486 2 C px 79 -1.847225 3 Cl pz
15 -1.689996 1 C px 124 1.351630 5 Cl pz
43 1.025632 2 C py 77 -0.923877 3 Cl px
16 -0.892471 1 C py 122 0.672122 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.389805D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.775824 4 H s 41 -5.999286 2 C s
15 4.360235 1 C px 14 -3.124255 1 C s
17 -2.741992 1 C pz 16 2.129717 1 C py
92 1.321758 4 H s 43 1.152205 2 C py
121 1.130297 5 Cl s 37 0.938779 2 C s
Vector 42 Occ=0.000000D+00 E= 1.603218D-01
MO Center= 3.5D-01, -5.2D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.658633 1 C s 76 -15.038153 3 Cl s
41 -13.471104 2 C s 42 12.351482 2 C px
44 -7.595015 2 C pz 121 -7.141920 5 Cl s
43 5.372993 2 C py 15 3.741399 1 C px
78 3.210110 3 Cl py 123 2.257841 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.749342D-01
MO Center= 1.3D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.308235 2 C s 14 63.299889 1 C s
15 16.708961 1 C px 42 16.012207 2 C px
17 -8.530660 1 C pz 44 -8.080599 2 C pz
76 2.761644 3 Cl s 77 -1.968562 3 Cl px
93 1.479306 4 H s 122 -1.074723 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.152782D-01
MO Center= 1.4D-01, -6.8D-02, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.291582 3 Cl s 121 -21.590160 5 Cl s
41 -15.932389 2 C s 43 -14.300611 2 C py
16 13.531637 1 C py 42 -9.326946 2 C px
44 8.480995 2 C pz 15 -8.108201 1 C px
14 8.043207 1 C s 123 4.789000 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.259845D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.569529 1 C s 41 -25.504322 2 C s
121 12.964581 5 Cl s 16 -12.697759 1 C py
42 9.686102 2 C px 15 8.831205 1 C px
44 -6.562485 2 C pz 43 6.359984 2 C py
93 -5.796563 4 H s 92 -4.806175 4 H s
Vector 46 Occ=0.000000D+00 E= 2.813220D-01
MO Center= -2.2D-01, -3.8D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.181148 2 C s 14 32.480397 1 C s
15 8.890409 1 C px 42 7.562868 2 C px
17 -5.944110 1 C pz 16 5.545787 1 C py
10 -5.465560 1 C s 121 -4.638112 5 Cl s
37 4.461116 2 C s 93 3.707264 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351284D-01
MO Center= 8.3D-02, 1.4D-02, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.315767 3 Cl d 0 88 0.303100 3 Cl d 1
133 -0.253741 5 Cl d 1 131 -0.215983 5 Cl d -1
75 -0.214581 3 Cl pz 134 0.209759 5 Cl d 2
89 -0.201419 3 Cl d 2 41 0.198267 2 C s
51 0.198136 2 C d -1 24 0.190123 1 C d -1
Vector 48 Occ=0.000000D+00 E= 3.384493D-01
MO Center= 3.6D-01, -6.6D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.208263 1 C s 41 -6.480294 2 C s
42 4.797660 2 C px 76 -3.856970 3 Cl s
16 -3.557638 1 C py 44 -3.061737 2 C pz
93 -3.037093 4 H s 43 2.461483 2 C py
92 -2.001642 4 H s 78 1.383622 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.591221D-01
MO Center= 7.6D-01, 2.0D-01, -4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.537211 3 Cl d -1 79 -0.492904 3 Cl pz
75 0.453283 3 Cl pz 44 0.340817 2 C pz
124 -0.291031 5 Cl pz 120 0.282753 5 Cl pz
131 0.258984 5 Cl d -1 89 -0.247108 3 Cl d 2
77 -0.243624 3 Cl px 73 0.228272 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.652850D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.283848 2 C s 14 4.851927 1 C s
42 2.231314 2 C px 16 1.378863 1 C py
77 -1.287753 3 Cl px 73 1.099016 3 Cl px
118 -1.087870 5 Cl px 37 1.022682 2 C s
119 1.013848 5 Cl py 121 -0.985799 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793213D-01
MO Center= 5.4D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.756280 2 C s 76 -5.056042 3 Cl s
14 -3.453883 1 C s 43 2.331572 2 C py
92 1.345602 4 H s 74 1.266439 3 Cl py
15 0.976781 1 C px 93 0.922261 4 H s
123 -0.862860 5 Cl py 44 -0.815000 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.868176D-01
MO Center= 5.0D-03, 2.0D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.836449 3 Cl pz 79 -0.669128 3 Cl pz
73 0.407420 3 Cl px 132 -0.379521 5 Cl d 0
72 -0.326968 3 Cl pz 77 -0.328361 3 Cl px
120 -0.311714 5 Cl pz 133 -0.312388 5 Cl d 1
87 -0.297425 3 Cl d 0 88 -0.285936 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.907817D-01
MO Center= -1.8D-01, 2.8D-01, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.732630 1 C s 41 -8.539240 2 C s
76 4.142098 3 Cl s 121 -3.976145 5 Cl s
16 2.432868 1 C py 43 -2.374815 2 C py
37 1.628328 2 C s 119 1.286053 5 Cl py
11 -1.266364 1 C px 78 -1.130210 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.036931D-01
MO Center= -4.1D-01, 3.9D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.999713 3 Cl pz 79 -0.934017 3 Cl pz
44 0.794359 2 C pz 17 -0.757242 1 C pz
73 0.499631 3 Cl px 124 0.501202 5 Cl pz
77 -0.467667 3 Cl px 42 0.423120 2 C px
131 -0.408630 5 Cl d -1 72 -0.398826 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.109626D-01
MO Center= -5.3D-01, 3.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.771499 3 Cl s 10 3.645802 1 C s
37 -2.651186 2 C s 42 -2.330231 2 C px
14 -2.274099 1 C s 41 2.130990 2 C s
15 -2.086251 1 C px 119 2.044097 5 Cl py
121 -1.721144 5 Cl s 92 -1.640864 4 H s
Vector 56 Occ=0.000000D+00 E= 4.210925D-01
MO Center= -4.0D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.467661 5 Cl pz 124 -0.993128 5 Cl pz
75 0.950828 3 Cl pz 118 0.710246 5 Cl px
117 -0.670243 5 Cl pz 73 0.491333 3 Cl px
122 -0.483061 5 Cl px 72 -0.477786 3 Cl pz
79 -0.452346 3 Cl pz 119 0.393013 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.216618D-01
MO Center= -4.8D-01, -1.1D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.760773 1 C s 37 1.630303 2 C s
118 -1.181014 5 Cl px 73 1.154834 3 Cl px
92 -1.002661 4 H s 76 -0.912806 3 Cl s
11 -0.894354 1 C px 10 -0.735872 1 C s
15 0.666813 1 C px 120 0.641346 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.589067D-01
MO Center= 7.9D-02, -2.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.476213 2 C s 76 -6.181073 3 Cl s
16 -3.997560 1 C py 14 -3.092244 1 C s
43 3.053741 2 C py 37 2.551039 2 C s
93 -2.371782 4 H s 121 1.924626 5 Cl s
74 1.870349 3 Cl py 17 1.658488 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.667133D-01
MO Center= -1.2D-01, 1.3D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.252784 5 Cl pz 75 -1.071667 3 Cl pz
124 -0.821100 5 Cl pz 118 0.626445 5 Cl px
79 0.622854 3 Cl pz 117 -0.578120 5 Cl pz
73 -0.535228 3 Cl px 72 0.480503 3 Cl pz
122 -0.408935 5 Cl px 119 0.335523 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.931353D-01
MO Center= -1.3D-01, 2.2D-01, 2.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.864817 1 C s 41 -7.753560 2 C s
76 -7.777206 3 Cl s 42 6.074332 2 C px
16 -4.590483 1 C py 121 4.225835 5 Cl s
15 4.150994 1 C px 44 -4.005088 2 C pz
43 3.603529 2 C py 93 -2.260014 4 H s
Vector 61 Occ=0.000000D+00 E= 4.995437D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.148669 1 C pz 17 -0.967904 1 C pz
124 0.634177 5 Cl pz 11 0.584492 1 C px
9 -0.576465 1 C pz 15 -0.527238 1 C px
120 -0.512933 5 Cl pz 75 -0.474716 3 Cl pz
79 0.392953 3 Cl pz 40 0.375858 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.108744D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.532536 1 C py 121 -8.387916 5 Cl s
14 -7.445056 1 C s 76 6.152260 3 Cl s
43 -5.527722 2 C py 92 5.492871 4 H s
42 -3.864074 2 C px 93 3.841540 4 H s
44 3.417326 2 C pz 41 2.728621 2 C s
Vector 63 Occ=0.000000D+00 E= 5.642501D-01
MO Center= 4.0D-01, -7.4D-01, -5.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.562969 3 Cl s 14 -7.380002 1 C s
10 -6.237442 1 C s 38 -5.629270 2 C px
37 5.210983 2 C s 11 -5.114456 1 C px
42 -4.485881 2 C px 43 -3.290268 2 C py
41 3.188175 2 C s 44 3.123166 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.835792D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.846654 2 C pz 44 -1.738117 2 C pz
17 1.248442 1 C pz 79 0.980934 3 Cl pz
42 -0.925533 2 C px 38 0.914583 2 C px
75 -0.883514 3 Cl pz 13 -0.867406 1 C pz
36 -0.634629 2 C pz 15 0.630058 1 C px
Vector 65 Occ=0.000000D+00 E= 5.852671D-01
MO Center= 4.8D-01, -1.0D+00, 2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.611844 2 C s 14 -9.558483 1 C s
76 -8.170552 3 Cl s 121 8.084156 5 Cl s
16 -5.404416 1 C py 43 3.290492 2 C py
12 -2.970657 1 C py 39 2.448644 2 C py
92 -2.319521 4 H s 93 -2.015898 4 H s
Vector 66 Occ=0.000000D+00 E= 5.981118D-01
MO Center= -5.9D-01, -1.1D+00, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.393053 1 C s 41 -4.192435 2 C s
14 3.933232 1 C s 76 -2.783291 3 Cl s
42 2.685759 2 C px 92 -2.661646 4 H s
37 1.897665 2 C s 93 1.884858 4 H s
43 1.830349 2 C py 44 -1.836325 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.495383D-01
MO Center= -1.6D-01, -5.7D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.357838 1 C pz 41 1.083382 2 C s
40 -0.912175 2 C pz 11 0.860178 1 C px
14 -0.783371 1 C s 17 -0.774460 1 C pz
120 -0.747347 5 Cl pz 44 0.678324 2 C pz
76 -0.601370 3 Cl s 16 -0.559047 1 C py
Vector 68 Occ=0.000000D+00 E= 6.509348D-01
MO Center= 1.2D-01, -3.3D-01, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.349813 2 C s 14 -5.177356 1 C s
76 -4.325161 3 Cl s 121 2.866913 5 Cl s
10 2.765488 1 C s 38 2.208250 2 C px
16 -2.140957 1 C py 43 1.796426 2 C py
37 -1.321983 2 C s 40 -1.281714 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.965250D-01
MO Center= -8.9D-01, -2.7D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.527838 5 Cl s 16 -5.390680 1 C py
76 -4.813458 3 Cl s 15 3.984891 1 C px
43 3.600637 2 C py 10 2.873070 1 C s
42 2.508442 2 C px 41 -2.384153 2 C s
44 -2.222936 2 C pz 92 -1.975564 4 H s
Vector 70 Occ=0.000000D+00 E= 7.360646D-01
MO Center= 1.7D-01, -5.6D-01, 6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.612755 2 C s 14 -9.728659 1 C s
76 -9.340484 3 Cl s 43 3.296184 2 C py
121 3.256052 5 Cl s 12 -2.399909 1 C py
91 -1.978716 4 H s 10 1.704452 1 C s
77 1.485592 3 Cl px 16 -1.338740 1 C py
Vector 71 Occ=0.000000D+00 E= 7.598369D-01
MO Center= 1.9D-01, -5.1D-01, 4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.793695 1 C s 41 -14.839105 2 C s
10 -8.836003 1 C s 37 8.748935 2 C s
42 6.648686 2 C px 76 -5.296408 3 Cl s
15 4.911439 1 C px 38 -4.581785 2 C px
44 -3.953667 2 C pz 11 -3.585550 1 C px
Vector 72 Occ=0.000000D+00 E= 7.972241D-01
MO Center= 5.6D-02, -6.8D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.764947 2 C s 14 -18.732744 1 C s
10 8.200428 1 C s 15 -6.479607 1 C px
37 -6.026395 2 C s 42 -5.733142 2 C px
121 -3.851032 5 Cl s 44 3.240542 2 C pz
17 2.840443 1 C pz 38 2.687108 2 C px
Vector 73 Occ=0.000000D+00 E= 8.345686D-01
MO Center= -1.3D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.025067 1 C s 41 -18.733552 2 C s
37 10.115771 2 C s 10 -7.588076 1 C s
42 4.724500 2 C px 15 4.336450 1 C px
11 -3.726385 1 C px 121 -2.954298 5 Cl s
17 -2.895478 1 C pz 38 -2.673329 2 C px
Vector 74 Occ=0.000000D+00 E= 8.497840D-01
MO Center= 1.4D-01, -8.1D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.187101 2 C pz 13 -0.762216 1 C pz
75 -0.752080 3 Cl pz 99 0.616402 4 H pz
44 -0.533083 2 C pz 38 0.515656 2 C px
11 -0.497203 1 C px 14 0.465104 1 C s
41 -0.442392 2 C s 24 0.438418 1 C d -1
Vector 75 Occ=0.000000D+00 E= 8.899222D-01
MO Center= -5.7D-01, -8.5D-01, 5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.308936 1 C pz 99 -0.763967 4 H pz
40 -0.686970 2 C pz 11 0.653788 1 C px
120 -0.611775 5 Cl pz 131 0.421232 5 Cl d -1
53 -0.419099 2 C d 1 17 -0.407184 1 C pz
97 -0.382423 4 H px 12 0.349196 1 C py
Vector 76 Occ=0.000000D+00 E= 9.910152D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.878625 5 Cl s 76 -3.318531 3 Cl s
37 -2.904325 2 C s 11 2.384198 1 C px
14 -2.058812 1 C s 10 1.962065 1 C s
16 -1.961092 1 C py 60 1.495600 3 Cl s
42 1.371467 2 C px 43 1.370045 2 C py
Vector 77 Occ=0.000000D+00 E= 1.081774D+00
MO Center= 1.1D+00, -4.3D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.567774 3 Cl s 60 -4.992591 3 Cl s
14 -4.912195 1 C s 37 3.758598 2 C s
42 -2.919921 2 C px 43 -2.815469 2 C py
59 2.550717 3 Cl s 16 2.266081 1 C py
44 2.211601 2 C pz 41 -2.074466 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138658D+00
MO Center= -7.5D-01, -6.0D-01, 4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.789772 2 C s 11 -3.693028 1 C px
105 -3.433154 5 Cl s 41 -3.374950 2 C s
10 -2.995728 1 C s 121 2.998908 5 Cl s
38 -2.128061 2 C px 13 1.969860 1 C pz
15 1.829268 1 C px 12 1.624775 1 C py
Vector 79 Occ=0.000000D+00 E= 1.139033D+00
MO Center= -7.3D-01, -5.6D-01, 5.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.944108 2 C s 11 -4.234706 1 C px
105 -3.529148 5 Cl s 41 -3.456101 2 C s
10 -3.107343 1 C s 121 3.081773 5 Cl s
15 2.179878 1 C px 40 1.644660 2 C pz
104 1.529477 5 Cl s 38 -1.516592 2 C px
Vector 80 Occ=0.000000D+00 E= 1.205579D+00
MO Center= 3.7D-01, -8.0D-01, 2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.173513 1 C s 14 -9.129873 1 C s
37 -6.821299 2 C s 41 6.507866 2 C s
38 6.104283 2 C px 11 4.256397 1 C px
60 -4.141888 3 Cl s 40 -3.372370 2 C pz
42 -2.746193 2 C px 13 -2.330186 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.214340D+00
MO Center= 1.8D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.368834 2 C d 0 26 0.893677 1 C d 1
53 0.888381 2 C d 1 13 -0.865504 1 C pz
40 0.853903 2 C pz 25 0.715538 1 C d 0
24 0.710349 1 C d -1 27 -0.707027 1 C d 2
50 -0.679293 2 C d -2 11 -0.641607 1 C px
Vector 82 Occ=0.000000D+00 E= 1.255651D+00
MO Center= -3.4D-01, -8.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.992806 2 C s 14 8.452585 1 C s
10 -7.740329 1 C s 41 -6.617574 2 C s
92 -3.251381 4 H s 12 -3.069582 1 C py
105 2.782025 5 Cl s 60 -2.761667 3 Cl s
38 -2.457490 2 C px 39 2.398046 2 C py
Vector 83 Occ=0.000000D+00 E= 1.330275D+00
MO Center= -4.6D-01, -7.2D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.550029 1 C s 105 -2.492945 5 Cl s
16 -2.116344 1 C py 37 2.110151 2 C s
33 -1.764610 2 C s 121 1.758634 5 Cl s
38 -1.554588 2 C px 42 1.497726 2 C px
6 -1.484100 1 C s 10 1.476921 1 C s
Vector 84 Occ=0.000000D+00 E= 1.433291D+00
MO Center= -7.0D-01, -1.2D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.874512 1 C s 91 -5.072119 4 H s
14 -4.913102 1 C s 92 -3.264367 4 H s
41 3.206153 2 C s 121 3.102924 5 Cl s
37 -3.076107 2 C s 98 -2.444605 4 H py
16 -2.234033 1 C py 12 -1.754391 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452732D+00
MO Center= 4.9D-02, -1.0D+00, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.798749 2 C s 10 6.319277 1 C s
37 -6.098853 2 C s 14 -5.419133 1 C s
38 2.911847 2 C px 11 2.530723 1 C px
6 1.762287 1 C s 76 -1.697274 3 Cl s
40 -1.589642 2 C pz 121 1.540926 5 Cl s
Vector 86 Occ=0.000000D+00 E= 1.694631D+00
MO Center= 2.8D-01, -9.0D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.186880 1 C s 41 -9.801775 2 C s
37 9.451288 2 C s 10 -4.948734 1 C s
42 3.411710 2 C px 60 -3.351213 3 Cl s
23 3.237881 1 C d -2 50 2.805549 2 C d -2
15 2.788779 1 C px 91 -2.115872 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143669D+00
MO Center= 4.3D-01, 3.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.482609 3 Cl pz 69 1.361934 3 Cl pz
117 -1.060371 5 Cl pz 114 0.998825 5 Cl pz
75 0.862941 3 Cl pz 70 -0.742373 3 Cl px
67 0.680895 3 Cl px 120 0.592304 5 Cl pz
63 -0.533759 3 Cl pz 115 -0.530468 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.192172D+00
MO Center= 7.0D-01, 3.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.137748 2 C s 37 -1.573734 2 C s
14 -1.560914 1 C s 71 -1.375312 3 Cl py
70 1.242442 3 Cl px 10 1.227009 1 C s
67 -1.171837 3 Cl px 68 1.137554 3 Cl py
38 0.882694 2 C px 73 -0.818124 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.202040D+00
MO Center= -4.8D-01, 4.5D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.517334 5 Cl pz 114 -1.371762 5 Cl pz
72 -1.124470 3 Cl pz 69 0.988445 3 Cl pz
120 -0.923107 5 Cl pz 115 0.754288 5 Cl px
75 0.686008 3 Cl pz 112 -0.682041 5 Cl px
70 -0.557040 3 Cl px 108 0.533816 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.223187D+00
MO Center= -1.1D-01, 3.6D-01, -4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.783218 1 C s 41 -1.555299 2 C s
76 -1.437263 3 Cl s 91 -1.220528 4 H s
15 1.194586 1 C px 42 1.115655 2 C px
115 -1.020968 5 Cl px 37 0.940417 2 C s
116 -0.895595 5 Cl py 112 0.885884 5 Cl px
Vector 91 Occ=0.000000D+00 E= 2.243186D+00
MO Center= 1.2D+00, 2.2D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.682937 3 Cl d -1 83 0.541039 3 Cl d 1
84 -0.474619 3 Cl d 2 86 -0.456215 3 Cl d -1
88 -0.357014 3 Cl d 1 89 0.314343 3 Cl d 2
127 -0.253619 5 Cl d 0 82 0.225524 3 Cl d 0
117 -0.183966 5 Cl pz 114 0.165689 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254203D+00
MO Center= 1.4D-01, 3.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.894843 5 Cl py 113 -0.806217 5 Cl py
14 -0.725637 1 C s 42 -0.692788 2 C px
76 0.676917 3 Cl s 119 -0.533348 5 Cl py
41 0.511778 2 C s 70 0.499736 3 Cl px
82 0.484951 3 Cl d 0 91 0.465515 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276721D+00
MO Center= -1.2D+00, 4.1D-01, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.754819 5 Cl d 0 132 -0.500595 5 Cl d 0
125 -0.406501 5 Cl d -2 128 0.392699 5 Cl d 1
126 -0.366641 5 Cl d -1 130 0.270528 5 Cl d -2
133 -0.258752 5 Cl d 1 44 -0.247834 2 C pz
72 0.248190 3 Cl pz 131 0.246234 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303366D+00
MO Center= -6.5D-01, 3.1D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.960786 2 C s 14 6.413761 1 C s
15 1.517511 1 C px 42 1.384323 2 C px
37 1.092940 2 C s 71 1.019249 3 Cl py
17 -0.995040 1 C pz 16 0.873641 1 C py
116 -0.818056 5 Cl py 10 -0.794962 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313470D+00
MO Center= -2.8D-01, 4.2D-01, 2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.887615 5 Cl s 41 1.765175 2 C s
16 1.385144 1 C py 115 1.165495 5 Cl px
71 -0.977260 3 Cl py 112 -0.975052 5 Cl px
76 -0.859695 3 Cl s 37 -0.762099 2 C s
116 -0.697377 5 Cl py 93 0.686850 4 H s
Vector 96 Occ=0.000000D+00 E= 2.369300D+00
MO Center= 3.8D-01, 2.9D-01, -2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.623674 3 Cl d 0 87 -0.551796 3 Cl d 0
126 -0.461955 5 Cl d -1 81 -0.398386 3 Cl d -1
131 0.371141 5 Cl d -1 80 -0.368866 3 Cl d -2
86 0.353005 3 Cl d -1 128 -0.338889 5 Cl d 1
85 0.326455 3 Cl d -2 129 0.306649 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417358D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647774 5 Cl d -1 131 -0.585789 5 Cl d -1
82 0.469648 3 Cl d 0 87 -0.467535 3 Cl d 0
128 0.408337 5 Cl d 1 129 -0.387186 5 Cl d 2
133 -0.373379 5 Cl d 1 134 0.352376 5 Cl d 2
13 -0.325931 1 C pz 40 0.310917 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426538D+00
MO Center= 4.2D-01, 2.5D-01, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.667961 2 C s 76 -4.264127 3 Cl s
14 -4.136817 1 C s 121 3.576148 5 Cl s
37 -3.055638 2 C s 16 -2.392818 1 C py
43 2.072738 2 C py 10 2.026421 1 C s
71 -1.122064 3 Cl py 60 1.097197 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429374D+00
MO Center= 3.6D-01, 2.3D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.994033 3 Cl s 121 -2.635597 5 Cl s
16 2.268386 1 C py 43 -2.151954 2 C py
14 -1.898393 1 C s 42 -1.862203 2 C px
10 -1.845976 1 C s 44 1.505780 2 C pz
37 1.465459 2 C s 15 -1.182078 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456477D+00
MO Center= -6.2D-01, 2.1D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.926643 1 C s 37 -3.653707 2 C s
11 1.927265 1 C px 38 1.815969 2 C px
14 -1.667331 1 C s 91 -1.492698 4 H s
13 -0.943715 1 C pz 16 0.831832 1 C py
40 -0.826205 2 C pz 93 0.781885 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555320D+00
MO Center= -4.4D-01, -3.3D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.961196 1 C s 41 -3.692222 2 C s
91 2.087730 4 H s 12 1.861677 1 C py
60 -1.526387 3 Cl s 105 -1.403791 5 Cl s
37 1.320380 2 C s 121 -0.909057 5 Cl s
71 0.902866 3 Cl py 38 0.791658 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596579D+00
MO Center= 5.7D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.963846 1 C pz 36 0.952780 2 C pz
32 -0.795264 2 C pz 5 -0.786589 1 C pz
7 0.479712 1 C px 34 0.474262 2 C px
40 -0.470283 2 C pz 3 -0.395236 1 C px
30 -0.396301 2 C px 72 -0.346172 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.724521D+00
MO Center= -5.3D-01, -1.0D+00, 5.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.132304 1 C s 41 -9.434522 2 C s
10 -6.334195 1 C s 91 4.187050 4 H s
42 2.016918 2 C px 37 1.603849 2 C s
15 1.512916 1 C px 105 1.325974 5 Cl s
98 1.317848 4 H py 38 -1.261535 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743431D+00
MO Center= 3.2D-01, -1.2D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.611338 2 C s 14 4.698308 1 C s
10 -4.255316 1 C s 60 -4.026007 3 Cl s
41 -3.869388 2 C s 105 2.705078 5 Cl s
39 2.138495 2 C py 71 1.898294 3 Cl py
12 -1.773740 1 C py 116 -1.709413 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767714D+00
MO Center= -5.1D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.181044 1 C pz 36 -1.184295 2 C pz
5 -0.806353 1 C pz 32 0.804369 2 C pz
7 0.591528 1 C px 34 -0.592379 2 C px
17 0.495570 1 C pz 44 -0.494462 2 C pz
40 0.484478 2 C pz 13 -0.461434 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950495D+00
MO Center= -4.7D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.951684 2 C s 41 -3.695574 2 C s
14 2.777379 1 C s 10 -2.464162 1 C s
91 -1.750706 4 H s 12 -1.314376 1 C py
11 -1.271386 1 C px 15 1.161195 1 C px
38 -1.104544 2 C px 35 1.043055 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995908D+00
MO Center= 3.8D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.579982 1 C d 0 48 -0.483954 2 C d 1
47 -0.429688 2 C d 0 52 0.409800 2 C d 0
21 0.401079 1 C d 1 25 -0.352295 1 C d 0
53 0.344876 2 C d 1 40 -0.328861 2 C pz
49 0.323021 2 C d 2 22 -0.275668 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.998835D+00
MO Center= 1.6D-01, -8.5D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.771604 2 C s 14 -4.612472 1 C s
37 -3.466141 2 C s 10 2.881887 1 C s
15 -1.797619 1 C px 42 -1.435950 2 C px
11 1.338020 1 C px 35 -1.233964 2 C py
60 1.069240 3 Cl s 17 0.908572 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.121257D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.665950 1 C d -1 46 0.517082 2 C d -1
24 -0.409589 1 C d -1 47 -0.368998 2 C d 0
45 0.320149 2 C d -2 22 -0.301733 1 C d 2
18 0.278127 1 C d -2 21 0.269867 1 C d 1
13 -0.267309 1 C pz 96 -0.232805 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.135042D+00
MO Center= -2.0D-01, -8.4D-01, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.025221 2 C s 14 5.619245 1 C s
37 4.925909 2 C s 10 -3.703202 1 C s
91 1.784483 4 H s 60 -1.454671 3 Cl s
42 1.284779 2 C px 8 1.275296 1 C py
11 -1.248170 1 C px 15 1.147649 1 C px
Vector 111 Occ=0.000000D+00 E= 3.217204D+00
MO Center= -5.3D-01, -9.0D-01, 5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.234067 5 Cl s 8 -1.508637 1 C py
37 -1.450177 2 C s 11 1.414649 1 C px
116 -1.354267 5 Cl py 115 1.113549 5 Cl px
7 1.000732 1 C px 23 1.004193 1 C d -2
41 0.901944 2 C s 4 0.875744 1 C py
Vector 112 Occ=0.000000D+00 E= 3.289893D+00
MO Center= 2.4D-01, -8.6D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.649690 1 C s 14 -2.843513 1 C s
91 -2.266198 4 H s 60 -2.097423 3 Cl s
41 2.056493 2 C s 34 1.342612 2 C px
8 -1.056231 1 C py 71 0.983973 3 Cl py
98 -0.948297 4 H py 70 0.937254 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.310604D+00
MO Center= 1.0D-01, -8.5D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.575784 1 C s 14 -3.522076 1 C s
37 -2.914563 2 C s 41 2.095957 2 C s
34 1.177440 2 C px 105 -1.136146 5 Cl s
11 0.971927 1 C px 92 0.924178 4 H s
42 -0.866143 2 C px 16 0.837961 1 C py
Vector 114 Occ=0.000000D+00 E= 3.332621D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.717289 2 C d -1 51 -0.584784 2 C d -1
24 0.575721 1 C d -1 19 -0.535196 1 C d -1
45 0.358154 2 C d -2 52 0.351382 2 C d 0
50 -0.343156 2 C d -2 40 -0.303740 2 C pz
18 -0.284240 1 C d -2 23 0.284704 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.392647D+00
MO Center= -2.9D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.903907 2 C s 10 -5.102843 1 C s
14 4.771068 1 C s 41 -4.343099 2 C s
38 -2.474936 2 C px 11 -1.946686 1 C px
7 -1.521365 1 C px 42 1.466778 2 C px
13 1.181814 1 C pz 40 1.130012 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.557863D+00
MO Center= 4.6D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.678974 1 C pz 40 -0.672757 2 C pz
52 -0.631145 2 C d 0 47 0.610872 2 C d 0
48 0.507294 2 C d 1 53 -0.505499 2 C d 1
25 -0.497729 1 C d 0 20 0.492223 1 C d 0
21 0.485485 1 C d 1 26 -0.480456 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.563813D+00
MO Center= -1.2D-01, -8.5D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.928056 2 C s 14 -4.329446 1 C s
38 2.664759 2 C px 60 -2.500936 3 Cl s
11 2.466339 1 C px 37 -2.395461 2 C s
10 2.229011 1 C s 91 2.148219 4 H s
7 1.973043 1 C px 27 1.741676 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.731678D+00
MO Center= -1.2D-03, -9.4D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.401763 2 C s 14 -2.577042 1 C s
23 -1.930841 1 C d -2 121 1.796266 5 Cl s
76 -1.578632 3 Cl s 50 -1.454602 2 C d -2
16 -1.258450 1 C py 12 -1.240454 1 C py
39 1.181533 2 C py 37 -1.077090 2 C s
Vector 119 Occ=0.000000D+00 E= 3.845062D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018206 4 H pz 99 -0.853268 4 H pz
94 0.509940 4 H px 97 -0.427533 4 H px
13 0.349282 1 C pz 19 0.317051 1 C d -1
20 -0.310681 1 C d 0 24 -0.301012 1 C d -1
25 0.300240 1 C d 0 95 0.273728 4 H py
Vector 120 Occ=0.000000D+00 E= 3.950639D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.417065 1 C s 37 -2.939719 2 C s
11 2.581361 1 C px 38 1.925650 2 C px
121 1.195422 5 Cl s 40 -1.094922 2 C pz
13 -1.057612 1 C pz 97 -1.059189 4 H px
94 1.042424 4 H px 12 -0.876099 1 C py
Vector 121 Occ=0.000000D+00 E= 4.366897D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.694182 1 C s 7 -1.342212 1 C px
37 -1.338435 2 C s 91 -1.329397 4 H s
34 -1.260538 2 C px 76 -1.084688 3 Cl s
60 1.061521 3 Cl s 121 0.998655 5 Cl s
92 -0.910659 4 H s 98 -0.880468 4 H py
Vector 122 Occ=0.000000D+00 E= 4.799189D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.949694 1 C s 41 1.639015 2 C s
92 -1.358498 4 H s 14 -1.349330 1 C s
16 -1.255437 1 C py 7 1.248078 1 C px
34 1.136981 2 C px 60 -1.043409 3 Cl s
8 0.968499 1 C py 121 0.943973 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.583753D+00
MO Center= 2.4D-01, 3.4D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.549826 1 C s 58 2.441394 3 Cl s
103 2.066034 5 Cl s 57 -2.040884 3 Cl s
76 -1.960493 3 Cl s 102 -1.731360 5 Cl s
59 -1.590270 3 Cl s 60 1.395667 3 Cl s
104 -1.346686 5 Cl s 121 -1.275018 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.684041D+00
MO Center= -2.8D-01, 3.7D-01, 4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.483879 3 Cl s 103 2.461959 5 Cl s
58 -2.100558 3 Cl s 121 -2.070675 5 Cl s
102 -2.046628 5 Cl s 57 1.740974 3 Cl s
104 -1.629405 5 Cl s 14 -1.478635 1 C s
59 1.391546 3 Cl s 42 -1.342987 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316754D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668118 2 C s 28 -1.545074 2 C s
14 1.453646 1 C s 2 1.408889 1 C s
1 -1.305116 1 C s 41 -1.206650 2 C s
42 0.562115 2 C px 91 0.533449 4 H s
33 -0.525431 2 C s 37 0.469723 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377452D+01
MO Center= -7.4D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718404 1 C s 1 -1.554825 1 C s
29 -1.450933 2 C s 28 1.313041 2 C s
6 -0.674504 1 C s 33 0.554000 2 C s
10 -0.498341 1 C s 34 -0.438848 2 C px
14 -0.427346 1 C s 7 -0.384700 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558153D+01
MO Center= -1.8D-02, 3.6D-01, -8.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.116993 3 Cl pz 111 2.115007 5 Cl pz
63 2.096478 3 Cl pz 108 2.093754 5 Cl pz
69 -1.489123 3 Cl pz 114 -1.483011 5 Cl pz
64 1.057803 3 Cl px 109 1.057442 5 Cl px
61 1.047554 3 Cl px 106 1.046817 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569405D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.152117 3 Cl py 62 -2.133700 3 Cl py
64 2.024182 3 Cl px 61 2.006504 3 Cl px
68 1.531344 3 Cl py 67 -1.432840 3 Cl px
109 -1.231549 5 Cl px 106 -1.220298 5 Cl px
110 -1.071483 5 Cl py 107 -1.061816 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569561D+01
MO Center= -1.1D-02, 3.6D-01, -9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.181337 5 Cl pz 108 -2.161727 5 Cl pz
66 2.148866 3 Cl pz 63 2.130312 3 Cl pz
114 1.543373 5 Cl pz 69 -1.525160 3 Cl pz
109 -0.964545 5 Cl px 106 -0.955890 5 Cl px
64 0.903326 3 Cl px 61 0.895545 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584804D+01
MO Center= -7.8D-01, 4.2D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.600357 1 C s 41 -2.364119 2 C s
109 -1.899797 5 Cl px 106 -1.885428 5 Cl px
110 -1.785826 5 Cl py 107 -1.772470 5 Cl py
111 1.429809 5 Cl pz 108 1.419036 5 Cl pz
112 1.360395 5 Cl px 65 1.340379 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664721D+01
MO Center= -3.8D-01, 3.6D-01, 9.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.140096 5 Cl py 110 2.139806 5 Cl py
106 -1.728322 5 Cl px 109 -1.728348 5 Cl px
113 -1.640253 5 Cl py 62 1.391146 3 Cl py
65 1.389976 3 Cl py 61 1.343440 3 Cl px
64 1.342720 3 Cl px 112 1.321368 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718643D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.935611 2 C s 14 -2.587493 1 C s
37 -2.543594 2 C s 60 1.962397 3 Cl s
10 1.946796 1 C s 61 -1.773745 3 Cl px
64 -1.763924 3 Cl px 62 -1.743441 3 Cl py
65 -1.733654 3 Cl py 107 1.699228 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148806D+02
MO Center= 2.4D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.460513 3 Cl s 101 1.244656 5 Cl s
55 -1.173821 3 Cl s 57 -1.110209 3 Cl s
100 -1.000502 5 Cl s 102 -0.944919 5 Cl s
58 0.760964 3 Cl s 103 0.646049 5 Cl s
14 0.562079 1 C s 76 -0.442536 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149898D+02
MO Center= -2.7D-01, 3.8D-01, 3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.461128 5 Cl s 56 -1.245743 3 Cl s
100 -1.173953 5 Cl s 102 -1.113423 5 Cl s
55 1.000734 3 Cl s 57 0.950538 3 Cl s
103 0.767225 5 Cl s 58 -0.656772 3 Cl s
76 0.576391 3 Cl s 121 -0.482630 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.994 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.988 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.998 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.993 0.998 0.981 0.997 0.996 0.868 0.869 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.990 0.994 0.987 0.997 0.994 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.980 0.819 0.826 0.996 0.962 0.994 0.988 0.985 0.987
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.996 0.991 0.994 0.998 0.997 0.997 0.997 0.766 0.765 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 0.996 0.994 0.943 0.941 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.966 0.967 1.000 1.000 0.988 0.989 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 110 109
overlap 0.998 0.998 0.937 0.939 0.998 0.967 0.902 0.922 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.865 0.860 0.988 0.991 0.984 0.981 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.03254587 y = 0.02925820 z = 0.00777394
moments of inertia (a.u.)
------------------
279.387074265772 52.138966866824 321.908750195031
52.138966866824 834.770381736300 5.336535757387
321.908750195031 5.336535757387 789.806608038976
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.167166 0.570274 2.021497 -2.424605
1 0 1 0 -0.216490 1.128426 -0.384407 -0.960508
1 0 0 1 -0.024429 -0.571037 -0.893058 1.439666
2 2 0 0 -27.107867 -180.769074 -175.496703 329.157910
2 1 1 0 1.316242 13.194394 10.320472 -22.198624
2 1 0 1 -0.917116 79.516583 77.995114 -158.428813
2 0 2 0 -25.907906 -47.855997 -42.014143 63.962234
2 0 1 1 -1.285719 2.347792 2.408710 -6.042221
2 0 0 2 -27.436307 -54.801789 -53.367908 80.733389
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064590 -1.719296 0.992653 0.000132 -0.000020 -0.000006
2 C 1.151028 -1.673469 -0.129926 -0.000256 0.000218 -0.000060
3 Cl 2.991860 0.406979 -1.603199 0.000011 -0.000140 0.000097
4 H -1.836566 -3.425144 1.837911 0.000058 0.000019 0.000002
5 Cl -3.056958 0.935446 1.275281 0.000054 -0.000078 -0.000033
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.10 |
----------------------------------------
| WALL | 0.01 | 4.11 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -996.68634834 -3.5D-06 0.00023 0.00010 0.00181 0.00346 218.3
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 1.31458 -0.00023
2 Stretch 1 4 1.08711 -0.00004
3 Stretch 1 5 1.76281 -0.00010
4 Stretch 2 3 1.66396 -0.00013
5 Bend 1 2 3 138.25038 0.00015
6 Bend 2 1 4 122.43867 -0.00002
7 Bend 2 1 5 123.85296 0.00000
8 Bend 4 1 5 113.70836 0.00002
9 Torsion 3 2 1 4 -179.80345 0.00003
10 Torsion 3 2 1 5 0.23892 0.00003
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=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 218.9
Time prior to 1st pass: 218.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863471412 -1.17D+03 5.55D-05 2.25D-06 221.4
5.50D-05 2.05D-06
d= 0,ls=0.0,diis 2 -996.6863488938 -1.75D-06 1.61D-05 1.17D-07 223.9
1.76D-05 1.00D-07
d= 0,ls=0.0,diis 3 -996.6863487813 1.13D-07 1.07D-05 3.14D-07 226.4
1.04D-05 3.08D-07
d= 0,ls=0.0,diis 4 -996.6863489472 -1.66D-07 1.60D-06 1.86D-08 228.9
1.38D-06 1.65D-08
Total DFT energy = -996.686348947220
One electron energy = -1711.579047710052
Coulomb energy = 611.691020298432
Exchange-Corr. energy = -67.125412927159
Nuclear repulsion energy = 170.327091391560
Numeric. integr. density = 46.999998199078
Total iterative time = 10.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007469D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007083D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.975997D+00
MO Center= 6.1D-01, -8.9D-01, -6.8D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562931 2 C s 29 0.462410 2 C s
14 -0.036661 1 C s 41 0.030786 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958802D+00
MO Center= -5.6D-01, -9.1D-01, 5.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563238 1 C s 2 0.462087 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238769D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609828 3 Cl s 57 0.496359 3 Cl s
56 -0.326384 3 Cl s 55 -0.121767 3 Cl s
59 0.063188 3 Cl s 76 0.051817 3 Cl s
14 -0.040984 1 C s 60 -0.029969 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200538D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609978 5 Cl s 102 0.496288 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063065 5 Cl s 121 0.040198 5 Cl s
105 -0.030022 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065501D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.903076 3 Cl py 61 0.627855 3 Cl px
63 -0.554334 3 Cl pz 65 0.243636 3 Cl py
64 0.169391 3 Cl px 66 -0.149554 3 Cl pz
68 0.040097 3 Cl py 67 0.027850 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055507D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.916266 3 Cl px 62 -0.786661 3 Cl py
64 0.247123 3 Cl px 63 -0.243749 3 Cl pz
65 -0.212164 3 Cl py 66 -0.065742 3 Cl pz
67 0.040373 3 Cl px 68 -0.034678 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053821D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.072859 3 Cl pz 61 0.532787 3 Cl px
62 0.288138 3 Cl py 66 0.289343 3 Cl pz
64 0.143689 3 Cl px 65 0.077709 3 Cl py
69 0.047205 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028342D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.957588 5 Cl py 106 -0.764450 5 Cl px
110 0.258347 5 Cl py 109 -0.206240 5 Cl px
108 0.125018 5 Cl pz 113 0.042605 5 Cl py
112 -0.034008 5 Cl px 111 0.033728 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.016029D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071737 5 Cl pz 106 0.535353 5 Cl px
111 0.289043 5 Cl pz 107 0.287456 5 Cl py
109 0.144382 5 Cl px 110 0.077526 5 Cl py
114 0.047198 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015467D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.804084 5 Cl px 107 0.719531 5 Cl py
108 -0.594644 5 Cl pz 109 0.216858 5 Cl px
110 0.194054 5 Cl py 111 -0.160373 5 Cl pz
112 0.035382 5 Cl px 113 0.031674 5 Cl py
114 -0.026170 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.517309D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.491929 3 Cl s 60 0.440736 3 Cl s
58 -0.324137 3 Cl s 14 0.282319 1 C s
33 0.252016 2 C s 76 -0.216130 3 Cl s
57 -0.174648 3 Cl s 6 0.136285 1 C s
104 0.131231 5 Cl s 42 0.126221 2 C px
Vector 14 Occ=1.000000D+00 E=-8.009724D-01
MO Center= -8.9D-01, 6.4D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485518 5 Cl s 105 0.448889 5 Cl s
103 -0.322020 5 Cl s 59 -0.235689 3 Cl s
6 0.224941 1 C s 60 -0.205193 3 Cl s
102 -0.174404 5 Cl s 58 0.153311 3 Cl s
121 -0.150991 5 Cl s 41 0.131945 2 C s
Vector 15 Occ=1.000000D+00 E=-6.834989D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.318324 5 Cl s 105 -0.313087 5 Cl s
6 0.300283 1 C s 33 0.300095 2 C s
59 -0.220855 3 Cl s 60 -0.216737 3 Cl s
103 0.206263 5 Cl s 37 0.170426 2 C s
10 0.168913 1 C s 58 0.141140 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.257476D-01
MO Center= 2.7D-01, -4.1D-01, -2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275107 3 Cl s 41 -0.268297 2 C s
33 0.266547 2 C s 14 0.232159 1 C s
37 0.224150 2 C s 59 -0.221826 3 Cl s
6 -0.219065 1 C s 10 -0.183890 1 C s
71 -0.173963 3 Cl py 91 -0.161441 4 H s
Vector 17 Occ=1.000000D+00 E=-4.517500D-01
MO Center= 2.4D-01, -4.5D-01, 9.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.256826 3 Cl py 34 -0.204044 2 C px
7 0.188153 1 C px 62 -0.170400 3 Cl py
60 0.158127 3 Cl s 91 -0.154044 4 H s
116 0.145763 5 Cl py 30 -0.138189 2 C px
3 0.136217 1 C px 68 0.126341 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.338718D-01
MO Center= -8.2D-01, -2.5D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.320057 2 C s 14 -0.263187 1 C s
115 0.248340 5 Cl px 116 -0.234551 5 Cl py
8 0.223064 1 C py 105 -0.202915 5 Cl s
37 -0.171360 2 C s 106 -0.161777 5 Cl px
107 0.153065 5 Cl py 104 -0.151309 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.731606D-01
MO Center= 7.4D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.349554 3 Cl pz 63 -0.215704 3 Cl pz
36 0.188368 2 C pz 75 0.176193 3 Cl pz
70 0.174053 3 Cl px 69 0.158575 3 Cl pz
117 0.135172 5 Cl pz 9 0.132632 1 C pz
32 0.117134 2 C pz 40 0.113736 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.514160D-01
MO Center= 1.0D+00, -1.1D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.396744 1 C s 70 0.389276 3 Cl px
41 -0.385096 2 C s 71 -0.265717 3 Cl py
61 -0.243354 3 Cl px 73 0.211280 3 Cl px
67 0.182170 3 Cl px 37 0.177300 2 C s
62 0.161886 3 Cl py 74 -0.152766 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.212766D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378832 5 Cl pz 72 -0.264639 3 Cl pz
108 -0.233854 5 Cl pz 120 0.215914 5 Cl pz
115 0.189690 5 Cl px 114 0.172664 5 Cl pz
63 0.163433 3 Cl pz 75 -0.154426 3 Cl pz
70 -0.131553 3 Cl px 9 0.127847 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.875451D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.480410 2 C s 14 0.455799 1 C s
115 0.351809 5 Cl px 116 0.336141 5 Cl py
117 -0.266637 5 Cl pz 118 0.228278 5 Cl px
106 -0.215840 5 Cl px 119 0.211511 5 Cl py
107 -0.210121 5 Cl py 120 -0.171222 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.385705D-01
MO Center= -1.2D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.286182 5 Cl pz 72 0.239826 3 Cl pz
36 -0.209901 2 C pz 120 0.198568 5 Cl pz
9 -0.187912 1 C pz 40 -0.178129 2 C pz
75 0.174148 3 Cl pz 108 -0.172908 5 Cl pz
13 -0.152593 1 C pz 115 0.144113 5 Cl px
Vector 24 Occ=1.000000D+00 E=-2.293785D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304772 3 Cl py 37 -0.294078 2 C s
35 0.284650 2 C py 39 0.247550 2 C py
74 -0.230166 3 Cl py 31 0.184689 2 C py
62 0.182901 3 Cl py 34 -0.171665 2 C px
33 -0.170281 2 C s 41 -0.163472 2 C s
Vector 25 Occ=0.000000D+00 E=-5.645207D-02
MO Center= 6.4D-03, -6.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.448098 1 C pz 44 -0.430701 2 C pz
40 -0.399614 2 C pz 13 0.394069 1 C pz
36 -0.270839 2 C pz 9 0.263793 1 C pz
15 0.220981 1 C px 42 -0.211825 2 C px
38 -0.198174 2 C px 11 0.195859 1 C px
Vector 26 Occ=0.000000D+00 E=-3.929323D-02
MO Center= 4.1D-01, 1.7D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.392593 2 C s 76 -1.812896 3 Cl s
121 -1.041041 5 Cl s 37 0.573982 2 C s
78 0.535054 3 Cl py 14 0.503037 1 C s
77 0.457248 3 Cl px 43 0.451562 2 C py
16 0.425411 1 C py 15 -0.423161 1 C px
Vector 27 Occ=0.000000D+00 E=-1.453702D-02
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.445540 4 H s 14 -1.514353 1 C s
10 -0.812873 1 C s 15 0.799101 1 C px
121 0.709438 5 Cl s 76 -0.659249 3 Cl s
16 0.576703 1 C py 17 -0.555581 1 C pz
92 0.556731 4 H s 123 -0.374790 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.376423D-03
MO Center= -6.7D-02, 4.6D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.591541 1 C s 41 -7.648232 2 C s
121 -3.101918 5 Cl s 16 2.377117 1 C py
76 1.808161 3 Cl s 42 1.558222 2 C px
43 -1.366761 2 C py 93 1.336641 4 H s
17 -1.082877 1 C pz 123 0.988804 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.983517D-02
MO Center= 9.0D-01, -8.3D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.408595 1 C s 76 -4.564449 3 Cl s
42 3.081972 2 C px 43 2.391572 2 C py
121 2.389914 5 Cl s 16 -2.344506 1 C py
44 -2.181260 2 C pz 93 -1.894342 4 H s
15 1.618958 1 C px 78 1.302966 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.229963D-02
MO Center= -2.1D-01, -6.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.744237 2 C s 14 -6.090960 1 C s
15 -3.299150 1 C px 42 -2.156380 2 C px
17 1.629576 1 C pz 121 -1.341105 5 Cl s
93 -1.127660 4 H s 44 0.892821 2 C pz
123 0.875766 5 Cl py 76 -0.716660 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.689949D-02
MO Center= 1.9D-01, -3.0D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.510854 3 Cl pz 17 0.355881 1 C pz
124 0.337154 5 Cl pz 75 -0.265194 3 Cl pz
77 0.258673 3 Cl px 44 0.227730 2 C pz
120 -0.216654 5 Cl pz 15 0.175621 1 C px
122 0.169989 5 Cl px 13 -0.158391 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.138947D-02
MO Center= 1.1D-01, 8.1D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.117128 2 C s 14 -1.962891 1 C s
121 -1.333272 5 Cl s 15 -1.129301 1 C px
16 1.109688 1 C py 42 -1.104284 2 C px
78 -1.000169 3 Cl py 77 0.862593 3 Cl px
122 -0.691524 5 Cl px 76 -0.560771 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.771295D-02
MO Center= 4.6D-02, 7.7D-02, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.447563 1 C s 76 -2.213315 3 Cl s
93 -2.058029 4 H s 16 -1.366554 1 C py
43 1.369075 2 C py 42 1.253890 2 C px
44 -0.988041 2 C pz 41 -0.899566 2 C s
92 -0.849856 4 H s 122 0.659244 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.792806D-02
MO Center= 2.6D-01, -7.5D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.034491 3 Cl pz 17 -0.763801 1 C pz
124 -0.563944 5 Cl pz 77 0.529098 3 Cl px
15 -0.375771 1 C px 75 -0.367024 3 Cl pz
44 0.322400 2 C pz 122 -0.299054 5 Cl px
120 0.280341 5 Cl pz 78 0.278423 3 Cl py
Vector 35 Occ=0.000000D+00 E= 8.280898D-02
MO Center= -6.9D-01, -3.2D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.068700 2 C s 14 -9.371751 1 C s
76 -5.053678 3 Cl s 43 3.587382 2 C py
16 -2.277509 1 C py 121 1.670294 5 Cl s
93 1.253194 4 H s 123 -1.252329 5 Cl py
10 1.172310 1 C s 17 1.027944 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.903134D-02
MO Center= -5.3D-01, -2.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.372412 5 Cl pz 44 -0.959429 2 C pz
79 0.903172 3 Cl pz 17 -0.786072 1 C pz
122 0.680815 5 Cl px 42 -0.454399 2 C px
77 0.449580 3 Cl px 120 -0.397597 5 Cl pz
15 -0.365671 1 C px 123 0.363248 5 Cl py
Vector 37 Occ=0.000000D+00 E= 9.794418D-02
MO Center= -8.0D-02, -8.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.623670 1 C s 41 -9.994039 2 C s
15 4.452773 1 C px 16 3.390482 1 C py
121 -3.403459 5 Cl s 93 3.384360 4 H s
17 -3.131140 1 C pz 122 -1.522208 5 Cl px
77 0.945591 3 Cl px 76 -0.848978 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.092624D-01
MO Center= -2.8D-01, 2.5D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.288298 1 C s 41 -5.821233 2 C s
42 3.205085 2 C px 15 2.610972 1 C px
121 2.027825 5 Cl s 123 -1.686889 5 Cl py
78 1.674459 3 Cl py 44 -1.509085 2 C pz
77 -1.278665 3 Cl px 93 -1.278088 4 H s
Vector 39 Occ=0.000000D+00 E= 1.130038D-01
MO Center= -3.1D-01, -1.4D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.230938 2 C s 16 -8.332800 1 C py
14 -7.205778 1 C s 121 6.372387 5 Cl s
43 6.175146 2 C py 76 -5.535467 3 Cl s
93 -5.013726 4 H s 17 1.987479 1 C pz
42 -1.117147 2 C px 44 -1.095998 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311739D-01
MO Center= 1.0D-01, -6.6D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.788423 2 C pz 17 3.492403 1 C pz
42 -1.880676 2 C px 79 1.800216 3 Cl pz
15 1.734048 1 C px 124 -1.438692 5 Cl pz
43 -1.006544 2 C py 16 0.918119 1 C py
77 0.898881 3 Cl px 122 -0.717859 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.363507D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.894908 2 C s 93 -6.814633 4 H s
15 -6.095187 1 C px 14 -4.396543 1 C s
17 3.622868 1 C pz 42 -3.073153 2 C px
16 -2.136075 1 C py 44 1.889554 2 C pz
43 -1.291025 2 C py 92 -1.275656 4 H s
Vector 42 Occ=0.000000D+00 E= 1.544668D-01
MO Center= 3.2D-01, -5.2D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.849534 1 C s 76 -15.621258 3 Cl s
42 12.010036 2 C px 41 -11.153036 2 C s
44 -7.555732 2 C pz 121 -6.306496 5 Cl s
43 5.847173 2 C py 15 3.343184 1 C px
78 3.239053 3 Cl py 123 2.175464 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.663720D-01
MO Center= -4.9D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.862244 2 C s 14 64.668356 1 C s
15 16.874595 1 C px 42 16.450769 2 C px
17 -8.610985 1 C pz 44 -8.241980 2 C pz
76 2.343715 3 Cl s 77 -1.949344 3 Cl px
93 1.127089 4 H s 122 -1.075406 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.129162D-01
MO Center= 1.6D-01, -1.4D-02, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.783960 3 Cl s 121 -21.003373 5 Cl s
41 -18.467870 2 C s 43 -13.799314 2 C py
16 12.823180 1 C py 14 10.954971 1 C s
42 -8.349944 2 C px 44 7.861924 2 C pz
15 -7.329211 1 C px 123 4.680333 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.219026D-01
MO Center= -5.2D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.046641 2 C s 14 23.627081 1 C s
121 14.278057 5 Cl s 16 -13.328087 1 C py
42 9.637538 2 C px 15 8.953451 1 C px
43 6.821886 2 C py 44 -6.658093 2 C pz
93 -5.824286 4 H s 76 -4.733691 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.693259D-01
MO Center= 2.9D-02, -3.2D-01, 7.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -36.300368 2 C s 14 35.165869 1 C s
15 9.169302 1 C px 42 8.684842 2 C px
17 -5.837793 1 C pz 10 -5.423113 1 C s
16 4.640211 1 C py 37 4.482575 2 C s
121 -4.265728 5 Cl s 44 -3.820402 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.291995D-01
MO Center= 2.1D-01, -4.5D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.323979 3 Cl d 0 88 0.311942 3 Cl d 1
133 -0.245030 5 Cl d 1 51 0.224874 2 C d -1
89 -0.215077 3 Cl d 2 75 -0.210911 3 Cl pz
41 0.207707 2 C s 134 0.195234 5 Cl d 2
131 -0.192139 5 Cl d -1 132 -0.182793 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.306684D-01
MO Center= 1.4D-01, -2.1D-01, -1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.646499 1 C s 76 -4.635670 3 Cl s
42 4.475989 2 C px 16 -4.440887 1 C py
93 -3.579884 4 H s 41 -3.122293 2 C s
44 -3.039712 2 C pz 43 2.985685 2 C py
92 -2.314247 4 H s 78 1.367403 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.534077D-01
MO Center= 8.2D-01, 2.0D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.543708 3 Cl d -1 79 0.501406 3 Cl pz
75 -0.448028 3 Cl pz 44 -0.379097 2 C pz
124 0.283703 5 Cl pz 120 -0.282196 5 Cl pz
131 -0.254576 5 Cl d -1 77 0.251169 3 Cl px
89 0.247037 3 Cl d 2 73 -0.227508 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.578339D-01
MO Center= 2.1D-01, 2.2D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.506528 2 C s 14 -2.691039 1 C s
42 -1.614683 2 C px 16 -1.341703 1 C py
77 1.236947 3 Cl px 73 -1.107158 3 Cl px
118 1.085322 5 Cl px 37 -1.042855 2 C s
43 0.949559 2 C py 92 -0.931015 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744422D-01
MO Center= 5.7D-01, 2.9D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.111411 2 C s 76 -5.018203 3 Cl s
14 -2.994390 1 C s 43 2.319492 2 C py
92 1.432404 4 H s 74 1.262793 3 Cl py
15 1.095072 1 C px 93 1.034962 4 H s
123 -0.907693 5 Cl py 44 -0.901263 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.846522D-01
MO Center= -4.9D-02, 2.1D-01, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.858775 3 Cl pz 79 -0.713258 3 Cl pz
73 0.420203 3 Cl px 132 -0.374568 5 Cl d 0
120 -0.355356 5 Cl pz 77 -0.351204 3 Cl px
72 -0.330096 3 Cl pz 124 0.323032 5 Cl pz
133 -0.319101 5 Cl d 1 87 -0.301265 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.873159D-01
MO Center= 2.1D-02, 2.2D-01, -6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.330650 1 C s 41 -6.776486 2 C s
121 -3.626929 5 Cl s 76 3.458722 3 Cl s
16 2.146133 1 C py 43 -2.055366 2 C py
37 1.815685 2 C s 11 -1.252645 1 C px
78 -1.137795 3 Cl py 119 1.022902 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.011071D-01
MO Center= -6.4D-01, 4.1D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.827761 3 Cl pz 79 0.826411 3 Cl pz
17 0.794526 1 C pz 44 -0.793552 2 C pz
124 -0.576132 5 Cl pz 120 0.452671 5 Cl pz
42 -0.429791 2 C px 131 0.431122 5 Cl d -1
73 -0.422783 3 Cl px 77 0.411440 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.042086D-01
MO Center= -7.2D-01, 5.0D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.735615 3 Cl s 10 3.350539 1 C s
121 -2.622170 5 Cl s 37 -2.422137 2 C s
119 2.181703 5 Cl py 43 -2.110099 2 C py
42 -1.854724 2 C px 15 -1.688272 1 C px
44 1.500316 2 C pz 92 -1.474096 4 H s
Vector 56 Occ=0.000000D+00 E= 4.184203D-01
MO Center= -4.0D-01, -1.6D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.789905 2 C s 76 -1.323312 3 Cl s
73 1.289545 3 Cl px 118 -1.081106 5 Cl px
92 -1.064729 4 H s 14 0.997543 1 C s
11 -0.970462 1 C px 10 -0.815353 1 C s
39 0.733614 2 C py 16 -0.722936 1 C py
Vector 57 Occ=0.000000D+00 E= 4.184881D-01
MO Center= -1.7D-01, 3.1D-01, 1.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.311844 5 Cl pz 75 1.144613 3 Cl pz
124 -0.876208 5 Cl pz 118 0.757176 5 Cl px
117 -0.604114 5 Cl pz 79 -0.573070 3 Cl pz
72 -0.547208 3 Cl pz 122 -0.492766 5 Cl px
73 0.459174 3 Cl px 119 0.383649 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.519691D-01
MO Center= 6.6D-03, -2.4D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.467829 2 C s 76 -6.586663 3 Cl s
14 -4.672682 1 C s 16 -4.665332 1 C py
43 3.335418 2 C py 93 -2.814990 4 H s
121 2.581313 5 Cl s 17 2.017973 1 C pz
37 2.019438 2 C s 74 1.811101 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.645520D-01
MO Center= -2.7D-01, 1.5D-01, 9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.336764 5 Cl pz 75 -0.998852 3 Cl pz
124 -0.881541 5 Cl pz 118 0.669202 5 Cl px
117 -0.614822 5 Cl pz 79 0.576509 3 Cl pz
73 -0.500149 3 Cl px 72 0.453401 3 Cl pz
122 -0.440677 5 Cl px 119 0.358250 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.841659D-01
MO Center= -1.8D-01, 1.9D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.302809 1 C s 76 -6.221360 3 Cl s
41 -5.083828 2 C s 42 4.727434 2 C px
16 -3.800250 1 C py 121 3.514319 5 Cl s
15 3.100084 1 C px 44 -3.092931 2 C pz
43 2.714463 2 C py 93 -2.141241 4 H s
Vector 61 Occ=0.000000D+00 E= 4.950512D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.011819 1 C pz 17 -0.816141 1 C pz
75 -0.588517 3 Cl pz 9 -0.540984 1 C pz
124 0.530073 5 Cl pz 40 0.522510 2 C pz
11 0.511170 1 C px 79 0.504891 3 Cl pz
15 -0.418904 1 C px 120 -0.395043 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.037124D-01
MO Center= -4.7D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.883436 1 C s 16 -8.167382 1 C py
121 7.813375 5 Cl s 76 -6.570696 3 Cl s
41 -5.894855 2 C s 43 5.665773 2 C py
92 -5.236251 4 H s 42 4.727973 2 C px
44 -3.886122 2 C pz 15 3.508990 1 C px
Vector 63 Occ=0.000000D+00 E= 5.410276D-01
MO Center= 6.1D-01, -1.1D+00, -3.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.956016 1 C s 41 -13.391803 2 C s
42 4.512058 2 C px 76 -4.467144 3 Cl s
10 4.369693 1 C s 15 4.200222 1 C px
38 4.143610 2 C px 92 2.853265 4 H s
17 -2.716325 1 C pz 11 2.612314 1 C px
Vector 64 Occ=0.000000D+00 E= 5.676696D-01
MO Center= 6.4D-02, -5.3D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.474320 3 Cl s 41 -9.930953 2 C s
121 -8.696192 5 Cl s 16 5.311501 1 C py
14 5.183699 1 C s 43 -4.403771 2 C py
11 -4.287605 1 C px 10 -4.042875 1 C s
37 3.354675 2 C s 38 -3.249110 2 C px
Vector 65 Occ=0.000000D+00 E= 5.729997D-01
MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.818333 2 C pz 44 -1.790079 2 C pz
17 1.377245 1 C pz 13 -1.009991 1 C pz
79 0.971697 3 Cl pz 38 0.919795 2 C px
42 -0.905686 2 C px 75 -0.897624 3 Cl pz
15 0.674836 1 C px 36 -0.597945 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.935161D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.340375 3 Cl s 92 -3.260612 4 H s
10 3.229255 1 C s 37 2.969329 2 C s
42 2.814689 2 C px 41 -2.465588 2 C s
14 2.377846 1 C s 43 2.062975 2 C py
12 -2.028768 1 C py 44 -1.963558 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.337870D-01
MO Center= -1.7D-01, -5.5D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.304640 1 C pz 41 0.984708 2 C s
11 0.848536 1 C px 17 -0.776433 1 C pz
120 -0.758198 5 Cl pz 14 -0.722840 1 C s
40 -0.704513 2 C pz 44 0.599221 2 C pz
15 -0.538511 1 C px 124 0.538584 5 Cl pz
Vector 68 Occ=0.000000D+00 E= 6.353027D-01
MO Center= 1.5D-01, -2.6D-01, -1.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.645209 2 C s 14 -6.221908 1 C s
76 -4.538705 3 Cl s 10 3.512193 1 C s
38 2.468426 2 C px 121 2.271556 5 Cl s
37 -2.073332 2 C s 43 1.756136 2 C py
16 -1.669491 1 C py 40 -1.435414 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.885178D-01
MO Center= -7.9D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.411360 5 Cl s 16 -5.464750 1 C py
41 -4.735857 2 C s 15 4.226462 1 C px
76 -3.915111 3 Cl s 43 3.303867 2 C py
42 2.754376 2 C px 44 -2.266954 2 C pz
92 -2.204012 4 H s 10 1.867214 1 C s
Vector 70 Occ=0.000000D+00 E= 7.268196D-01
MO Center= 4.2D-02, -5.6D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.252157 2 C s 14 -10.848475 1 C s
76 -9.833477 3 Cl s 121 4.309665 5 Cl s
43 3.711892 2 C py 12 -2.427744 1 C py
10 2.355352 1 C s 91 -2.106815 4 H s
16 -1.978231 1 C py 77 1.513720 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.510325D-01
MO Center= 1.8D-01, -5.3D-01, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.076962 1 C s 41 -16.136166 2 C s
10 -9.674328 1 C s 37 9.321406 2 C s
42 7.023729 2 C px 76 -5.317937 3 Cl s
15 5.241283 1 C px 38 -4.843494 2 C px
44 -4.142097 2 C pz 11 -3.686656 1 C px
Vector 72 Occ=0.000000D+00 E= 7.776863D-01
MO Center= 6.8D-02, -5.9D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.621847 2 C s 14 19.089502 1 C s
10 -8.512757 1 C s 15 6.427318 1 C px
37 6.382686 2 C s 42 5.800433 2 C px
121 3.395419 5 Cl s 44 -3.251433 2 C pz
17 -2.888281 1 C pz 38 -2.811260 2 C px
Vector 73 Occ=0.000000D+00 E= 8.283954D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.649227 1 C s 41 -15.842529 2 C s
37 9.418412 2 C s 10 -6.801777 1 C s
42 4.082176 2 C px 15 3.599669 1 C px
11 -3.484221 1 C px 121 -3.254655 5 Cl s
16 2.738538 1 C py 17 -2.546058 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.444879D-01
MO Center= 1.7D-01, -8.3D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.213382 2 C pz 13 -0.845885 1 C pz
75 -0.767306 3 Cl pz 99 0.641310 4 H pz
38 0.557505 2 C px 44 -0.533016 2 C pz
11 -0.498944 1 C px 79 0.449829 3 Cl pz
87 -0.446845 3 Cl d 0 51 0.443113 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.811879D-01
MO Center= -6.0D-01, -8.2D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.347073 1 C pz 99 -0.719828 4 H pz
40 -0.702621 2 C pz 11 0.671417 1 C px
120 -0.646693 5 Cl pz 17 -0.435623 1 C pz
131 0.437254 5 Cl d -1 53 -0.433336 2 C d 1
97 -0.360079 4 H px 12 0.358268 1 C py
Vector 76 Occ=0.000000D+00 E= 9.807392D-01
MO Center= -6.3D-01, -5.9D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.949909 5 Cl s 76 -2.935433 3 Cl s
37 -2.441521 2 C s 11 2.212738 1 C px
14 -2.011944 1 C s 16 -1.913348 1 C py
12 -1.473833 1 C py 10 1.386949 1 C s
60 1.374302 3 Cl s 42 1.324441 2 C px
Vector 77 Occ=0.000000D+00 E= 1.071435D+00
MO Center= 1.1D+00, -7.3D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.771665 3 Cl s 60 -4.839243 3 Cl s
37 4.204965 2 C s 14 -4.047015 1 C s
43 -2.919417 2 C py 41 -2.855128 2 C s
42 -2.781256 2 C px 59 2.538180 3 Cl s
16 2.442669 1 C py 44 2.170584 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.131077D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.293807 1 C d 0 99 -1.028503 4 H pz
40 0.897255 2 C pz 24 -0.864989 1 C d -1
23 -0.730924 1 C d -2 13 -0.717075 1 C pz
38 0.628830 2 C px 53 0.617709 2 C d 1
26 0.608248 1 C d 1 51 0.590754 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.133306D+00
MO Center= -1.1D+00, -2.5D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.922650 2 C s 11 -5.566063 1 C px
41 -4.859638 2 C s 105 -4.782749 5 Cl s
10 -4.378376 1 C s 121 4.269505 5 Cl s
15 2.829501 1 C px 38 -2.412935 2 C px
13 2.182768 1 C pz 104 2.092075 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.190259D+00
MO Center= 4.0D-01, -7.6D-01, 4.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.385567 1 C s 14 -9.424860 1 C s
37 -7.044833 2 C s 41 6.425121 2 C s
38 6.296773 2 C px 11 4.436875 1 C px
60 -4.255793 3 Cl s 40 -3.470190 2 C pz
42 -2.859008 2 C px 13 -2.398843 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.203660D+00
MO Center= 1.4D-01, -8.1D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.359172 2 C d 0 13 -0.904247 1 C pz
26 0.908403 1 C d 1 53 0.873758 2 C d 1
40 0.779940 2 C pz 24 0.730828 1 C d -1
27 -0.718225 1 C d 2 25 0.691517 1 C d 0
50 -0.652857 2 C d -2 11 -0.551414 1 C px
Vector 82 Occ=0.000000D+00 E= 1.244363D+00
MO Center= -2.8D-01, -8.1D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.582735 2 C s 14 7.732924 1 C s
10 -7.102731 1 C s 41 -5.883921 2 C s
92 -3.262806 4 H s 60 -2.987862 3 Cl s
12 -2.938345 1 C py 105 2.643164 5 Cl s
39 2.505045 2 C py 16 -2.275812 1 C py
Vector 83 Occ=0.000000D+00 E= 1.315677D+00
MO Center= -4.8D-01, -6.8D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.918139 5 Cl s 16 1.997050 1 C py
10 -1.908261 1 C s 37 -1.784901 2 C s
14 -1.771344 1 C s 121 -1.777154 5 Cl s
6 1.659755 1 C s 33 1.610741 2 C s
38 1.514741 2 C px 12 -1.411774 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427341D+00
MO Center= -5.5D-01, -9.9D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.849297 1 C s 91 -4.471161 4 H s
92 -2.619762 4 H s 121 2.360505 5 Cl s
14 -2.245520 1 C s 98 -1.947600 4 H py
27 -1.720391 1 C d 2 16 -1.574356 1 C py
11 -1.566020 1 C px 8 -1.407010 1 C py
Vector 85 Occ=0.000000D+00 E= 1.438295D+00
MO Center= -2.2D-01, -1.2D+00, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.792682 1 C s 41 7.555873 2 C s
14 -6.779905 1 C s 37 -6.771078 2 C s
38 2.803549 2 C px 121 2.580796 5 Cl s
91 -2.507191 4 H s 92 -2.465784 4 H s
16 -2.256521 1 C py 11 2.168731 1 C px
Vector 86 Occ=0.000000D+00 E= 1.670666D+00
MO Center= 2.5D-01, -9.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.562873 1 C s 41 -10.139322 2 C s
37 9.730005 2 C s 10 -5.294306 1 C s
42 3.518991 2 C px 60 -3.330115 3 Cl s
23 3.251195 1 C d -2 15 2.873065 1 C px
50 2.763610 2 C d -2 44 -2.070412 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141600D+00
MO Center= 4.9D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.501113 3 Cl pz 69 1.378236 3 Cl pz
117 -1.033845 5 Cl pz 114 0.974841 5 Cl pz
75 0.874321 3 Cl pz 70 -0.751632 3 Cl px
67 0.689421 3 Cl px 120 0.576286 5 Cl pz
63 -0.540131 3 Cl pz 115 -0.516803 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184325D+00
MO Center= 8.8D-01, 3.3D-01, -5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.594012 2 C s 14 -1.973165 1 C s
37 -1.740828 2 C s 71 -1.468231 3 Cl py
10 1.316055 1 C s 70 1.262030 3 Cl px
67 -1.200030 3 Cl px 68 1.201637 3 Cl py
38 0.911229 2 C px 73 -0.852313 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200324D+00
MO Center= -5.1D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.529901 5 Cl pz 114 -1.383890 5 Cl pz
72 -1.094992 3 Cl pz 69 0.962320 3 Cl pz
120 -0.928497 5 Cl pz 115 0.762457 5 Cl px
112 -0.689804 5 Cl px 75 0.670096 3 Cl pz
70 -0.544799 3 Cl px 108 0.538685 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.217894D+00
MO Center= -1.1D-01, 3.5D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.786890 1 C s 41 -1.545277 2 C s
76 -1.347623 3 Cl s 15 1.175588 1 C px
91 -1.119049 4 H s 115 -1.072601 5 Cl px
42 1.046660 2 C px 112 0.929341 5 Cl px
37 0.877430 2 C s 121 0.868369 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237245D+00
MO Center= 1.3D+00, 2.1D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.693069 3 Cl d -1 83 0.542928 3 Cl d 1
84 -0.478309 3 Cl d 2 86 -0.466354 3 Cl d -1
88 -0.356317 3 Cl d 1 89 0.316199 3 Cl d 2
117 -0.224970 5 Cl pz 127 -0.223970 5 Cl d 0
82 0.221024 3 Cl d 0 114 0.202327 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250291D+00
MO Center= 3.6D-02, 3.2D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.958098 5 Cl py 14 0.920113 1 C s
113 0.861135 5 Cl py 42 0.775570 2 C px
76 -0.757160 3 Cl s 41 -0.706753 2 C s
119 0.573129 5 Cl py 91 -0.560007 4 H s
70 -0.543658 3 Cl px 82 -0.461723 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275336D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.764455 5 Cl d 0 132 -0.506549 5 Cl d 0
125 -0.409029 5 Cl d -2 128 0.401700 5 Cl d 1
126 -0.364064 5 Cl d -1 130 0.271406 5 Cl d -2
133 -0.265380 5 Cl d 1 44 -0.246297 2 C pz
72 0.247109 3 Cl pz 131 0.242672 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.299347D+00
MO Center= -2.6D-01, 2.9D-01, 5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.172968 2 C s 14 -6.284762 1 C s
15 -1.583723 1 C px 42 -1.321478 2 C px
37 -1.244848 2 C s 71 -1.196211 3 Cl py
76 -1.035388 3 Cl s 17 0.935040 1 C pz
68 0.843437 3 Cl py 10 0.735294 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308520D+00
MO Center= -7.2D-01, 4.5D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.022663 5 Cl s 16 -1.567097 1 C py
14 -1.260365 1 C s 115 -1.054901 5 Cl px
116 0.886736 5 Cl py 112 0.864276 5 Cl px
93 -0.764395 4 H s 113 -0.703477 5 Cl py
71 0.650801 3 Cl py 76 0.634141 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366523D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.620417 3 Cl d 0 87 -0.546992 3 Cl d 0
126 -0.473593 5 Cl d -1 81 -0.385418 3 Cl d -1
131 0.381547 5 Cl d -1 80 -0.363187 3 Cl d -2
86 0.343040 3 Cl d -1 128 -0.342409 5 Cl d 1
85 0.321266 3 Cl d -2 129 0.310756 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414076D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642702 5 Cl d -1 131 -0.581586 5 Cl d -1
82 0.479185 3 Cl d 0 87 -0.475004 3 Cl d 0
128 0.401113 5 Cl d 1 129 -0.382578 5 Cl d 2
133 -0.368018 5 Cl d 1 134 0.348963 5 Cl d 2
13 -0.327673 1 C pz 40 0.315336 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.420205D+00
MO Center= 3.5D-01, 2.5D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.537498 3 Cl s 121 -3.120573 5 Cl s
16 2.537865 1 C py 43 -2.415480 2 C py
10 -2.345673 1 C s 37 2.118582 2 C s
42 -1.886391 2 C px 44 1.588519 2 C pz
15 -1.253302 1 C px 14 -1.230747 1 C s
Vector 99 Occ=0.000000D+00 E= 2.422406D+00
MO Center= 5.7D-01, 2.2D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.477486 2 C s 14 -4.253985 1 C s
76 -3.636018 3 Cl s 121 3.160360 5 Cl s
37 -2.642433 2 C s 16 -2.046640 1 C py
43 1.734929 2 C py 10 1.603647 1 C s
71 -1.081106 3 Cl py 23 -0.991058 1 C d -2
Vector 100 Occ=0.000000D+00 E= 2.449108D+00
MO Center= -7.6D-01, 2.3D-01, 3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.655414 1 C s 37 -3.462913 2 C s
11 1.848345 1 C px 38 1.715718 2 C px
14 -1.324241 1 C s 91 -1.319736 4 H s
16 0.942852 1 C py 13 -0.933457 1 C pz
76 0.935389 3 Cl s 92 0.794983 4 H s
Vector 101 Occ=0.000000D+00 E= 2.546411D+00
MO Center= -4.5D-01, -3.7D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.475293 1 C s 41 -4.143575 2 C s
91 2.263709 4 H s 12 1.905723 1 C py
37 1.614032 2 C s 60 -1.462833 3 Cl s
105 -1.424729 5 Cl s 121 -0.928030 5 Cl s
71 0.870624 3 Cl py 42 0.816446 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588244D+00
MO Center= 1.1D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.026229 2 C pz 9 0.886052 1 C pz
32 -0.842618 2 C pz 5 -0.735300 1 C pz
34 0.511320 2 C px 40 -0.502350 2 C pz
7 0.441203 1 C px 30 -0.420201 2 C px
3 -0.369040 1 C px 72 -0.346461 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.708937D+00
MO Center= 1.2D-01, -9.5D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.169566 1 C s 41 -7.959325 2 C s
10 -4.970948 1 C s 91 3.814497 4 H s
60 2.006457 3 Cl s 39 -1.729232 2 C py
38 -1.616887 2 C px 12 1.596561 1 C py
42 1.512195 2 C px 40 1.272449 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734169D+00
MO Center= -2.7D-01, -2.0D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.169115 1 C s 41 -6.764752 2 C s
10 -6.016482 1 C s 37 5.577667 2 C s
60 -3.474793 3 Cl s 105 2.956674 5 Cl s
42 2.020115 2 C px 116 -1.975076 5 Cl py
71 1.714800 3 Cl py 39 1.564563 2 C py
Vector 105 Occ=0.000000D+00 E= 2.760663D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.239742 1 C pz 36 -1.123986 2 C pz
5 -0.855580 1 C pz 32 0.754575 2 C pz
7 0.620114 1 C px 34 -0.561926 2 C px
17 0.503138 1 C pz 44 -0.484700 2 C pz
13 -0.482133 1 C pz 40 0.456819 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921871D+00
MO Center= -3.6D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.239068 2 C s 41 -4.891289 2 C s
14 3.669548 1 C s 10 -3.312229 1 C s
91 -1.777077 4 H s 11 -1.697544 1 C px
15 1.576015 1 C px 12 -1.545132 1 C py
60 -1.278625 3 Cl s 13 1.265740 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.973885D+00
MO Center= 1.0D-01, -8.6D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.557015 2 C s 14 -3.647663 1 C s
37 -2.477745 2 C s 10 2.135847 1 C s
15 -1.438858 1 C px 42 -1.172792 2 C px
60 0.995078 3 Cl s 11 0.948162 1 C px
35 -0.924571 2 C py 26 0.884003 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974322D+00
MO Center= 8.1D-02, -9.2D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.787473 2 C s 14 -0.630093 1 C s
20 -0.499411 1 C d 0 21 -0.457657 1 C d 1
37 -0.440358 2 C s 49 -0.442521 2 C d 2
47 0.420058 2 C d 0 48 0.399272 2 C d 1
10 0.378827 1 C s 52 -0.371912 2 C d 0
Vector 109 Occ=0.000000D+00 E= 3.101539D+00
MO Center= -9.1D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.389508 2 C s 14 4.956214 1 C s
37 3.733870 2 C s 10 -2.974121 1 C s
91 1.780901 4 H s 8 1.121552 1 C py
42 1.073760 2 C px 60 -1.019194 3 Cl s
15 0.939655 1 C px 11 -0.903944 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103374D+00
MO Center= 3.6D-02, -9.3D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.581176 1 C d -1 46 0.575579 2 C d -1
47 -0.447707 2 C d 0 45 0.367762 2 C d -2
24 -0.315216 1 C d -1 22 -0.308032 1 C d 2
52 0.309492 2 C d 0 21 0.304111 1 C d 1
51 -0.272717 2 C d -1 13 -0.225090 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.208985D+00
MO Center= -3.7D-01, -8.9D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.362162 2 C s 105 -2.047068 5 Cl s
11 -1.577197 1 C px 41 -1.536367 2 C s
8 1.516369 1 C py 116 1.278881 5 Cl py
14 1.199783 1 C s 7 -1.096969 1 C px
23 -1.060729 1 C d -2 115 -0.991876 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273873D+00
MO Center= 6.7D-02, -9.3D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.119810 3 Cl s 91 1.449844 4 H s
37 -1.426099 2 C s 10 -1.386516 1 C s
8 1.202467 1 C py 92 1.074547 4 H s
98 0.953955 4 H py 16 0.905163 1 C py
39 -0.908535 2 C py 70 -0.905247 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.288502D+00
MO Center= 1.1D-01, -7.9D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.896249 1 C s 14 -4.375153 1 C s
41 2.656011 2 C s 37 -2.490050 2 C s
91 -1.790890 4 H s 34 1.555109 2 C px
105 -1.486799 5 Cl s 38 1.050833 2 C px
42 -0.942682 2 C px 36 -0.895316 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.300543D+00
MO Center= -3.1D-02, -9.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.630487 2 C d -1 24 -0.623409 1 C d -1
19 0.613402 1 C d -1 51 0.553822 2 C d -1
13 -0.345565 1 C pz 40 0.346744 2 C pz
18 0.335056 1 C d -2 23 -0.318632 1 C d -2
50 0.319842 2 C d -2 52 -0.310544 2 C d 0
Vector 115 Occ=0.000000D+00 E= 3.360075D+00
MO Center= -4.1D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.030983 2 C s 10 -5.219801 1 C s
14 4.699876 1 C s 41 -4.285433 2 C s
38 -2.425618 2 C px 11 -1.918327 1 C px
42 1.469212 2 C px 7 -1.434776 1 C px
13 1.186000 1 C pz 40 1.060477 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.544796D+00
MO Center= 8.7D-03, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.829953 2 C pz 52 0.654782 2 C d 0
11 -0.632551 1 C px 47 -0.620980 2 C d 0
41 -0.577825 2 C s 27 -0.557451 1 C d 2
13 -0.543540 1 C pz 14 0.516310 1 C s
53 0.513416 2 C d 1 21 -0.489514 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.545309D+00
MO Center= -1.6D-01, -8.5D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.054555 2 C s 14 -4.513150 1 C s
38 2.758838 2 C px 37 -2.653666 2 C s
11 2.524821 1 C px 60 -2.442899 3 Cl s
10 2.394395 1 C s 91 2.218546 4 H s
7 2.024980 1 C px 27 1.741775 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.707681D+00
MO Center= -8.1D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.480648 2 C s 14 -2.721807 1 C s
23 -1.978908 1 C d -2 121 1.780915 5 Cl s
76 -1.520240 3 Cl s 50 -1.426877 2 C d -2
37 -1.251641 2 C s 16 -1.220240 1 C py
12 -1.156251 1 C py 39 1.129330 2 C py
Vector 119 Occ=0.000000D+00 E= 3.842547D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018109 4 H pz 99 -0.853839 4 H pz
94 0.509602 4 H px 97 -0.427531 4 H px
13 0.352637 1 C pz 19 0.319276 1 C d -1
20 -0.310187 1 C d 0 24 -0.302210 1 C d -1
25 0.299067 1 C d 0 95 0.273599 4 H py
Vector 120 Occ=0.000000D+00 E= 3.945881D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.430245 1 C s 37 -2.963227 2 C s
11 2.561977 1 C px 38 1.898050 2 C px
121 1.217614 5 Cl s 40 -1.076855 2 C pz
97 -1.067299 4 H px 13 -1.045105 1 C pz
94 1.041922 4 H px 12 -0.884085 1 C py
Vector 121 Occ=0.000000D+00 E= 4.350622D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.651929 1 C s 7 -1.364792 1 C px
91 -1.347107 4 H s 37 -1.319258 2 C s
34 -1.272739 2 C px 60 1.106460 3 Cl s
76 -1.079152 3 Cl s 121 0.985596 5 Cl s
92 -0.906093 4 H s 105 -0.897553 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.793397D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.966348 1 C s 41 1.629474 2 C s
92 -1.369797 4 H s 14 -1.333549 1 C s
16 -1.264955 1 C py 7 1.240462 1 C px
34 1.121879 2 C px 60 -1.033641 3 Cl s
8 0.966665 1 C py 121 0.956476 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.581570D+00
MO Center= 2.7D-01, 3.4D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.549096 1 C s 58 2.459740 3 Cl s
57 -2.056340 3 Cl s 103 2.043987 5 Cl s
76 -1.979464 3 Cl s 102 -1.713052 5 Cl s
59 -1.601851 3 Cl s 60 1.404791 3 Cl s
104 -1.332096 5 Cl s 121 -1.256356 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.681549D+00
MO Center= -3.1D-01, 3.7D-01, 5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.480140 5 Cl s 76 2.464087 3 Cl s
58 -2.078270 3 Cl s 121 -2.084007 5 Cl s
102 -2.062010 5 Cl s 57 1.722655 3 Cl s
104 -1.641035 5 Cl s 14 -1.426305 1 C s
59 1.376383 3 Cl s 105 1.345470 5 Cl s
Vector 125 Occ=0.000000D+00 E= 2.315820D+01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.686963 2 C s 28 -1.562375 2 C s
14 1.446820 1 C s 2 1.386159 1 C s
1 -1.284536 1 C s 41 -1.201514 2 C s
42 0.559455 2 C px 33 -0.532198 2 C s
91 0.529794 4 H s 37 0.465500 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376709D+01
MO Center= -8.8D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.736729 1 C s 1 -1.571839 1 C s
29 -1.428754 2 C s 28 1.292768 2 C s
6 -0.679397 1 C s 33 0.546693 2 C s
10 -0.498154 1 C s 34 -0.437497 2 C px
14 -0.406322 1 C s 7 -0.381388 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558063D+01
MO Center= -6.1D-03, 3.6D-01, -9.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.124871 3 Cl pz 63 2.104268 3 Cl pz
111 2.106938 5 Cl pz 108 2.085751 5 Cl pz
69 -1.494640 3 Cl pz 114 -1.477280 5 Cl pz
64 1.061884 3 Cl px 61 1.051589 3 Cl px
109 1.053197 5 Cl px 106 1.042607 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569098D+01
MO Center= 7.8D-01, 2.9D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.205085 3 Cl py 62 2.186212 3 Cl py
64 -1.985871 3 Cl px 61 -1.968487 3 Cl px
68 -1.569293 3 Cl py 67 1.405487 3 Cl px
109 1.154340 5 Cl px 106 1.143755 5 Cl px
110 1.023405 5 Cl py 107 1.014136 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569471D+01
MO Center= -2.8D-02, 3.6D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.149292 5 Cl pz 66 2.125786 3 Cl pz
108 -2.129960 5 Cl pz 63 2.107425 3 Cl pz
114 1.520688 5 Cl pz 69 -1.508902 3 Cl pz
109 -1.034106 5 Cl px 106 -1.024809 5 Cl px
64 1.006490 3 Cl px 61 0.997803 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584596D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.587400 1 C s 41 -2.349378 2 C s
109 -1.917104 5 Cl px 106 -1.902576 5 Cl px
110 -1.793787 5 Cl py 107 -1.780335 5 Cl py
111 1.440332 5 Cl pz 108 1.429455 5 Cl pz
112 1.372663 5 Cl px 65 1.313317 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664438D+01
MO Center= -3.8D-01, 3.6D-01, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.143067 5 Cl py 110 2.142806 5 Cl py
106 -1.727854 5 Cl px 109 -1.727899 5 Cl px
113 -1.642501 5 Cl py 62 1.387154 3 Cl py
65 1.386005 3 Cl py 61 1.343672 3 Cl px
64 1.342999 3 Cl px 112 1.321037 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718358D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.925775 2 C s 14 -2.577831 1 C s
37 -2.542991 2 C s 10 1.950817 1 C s
60 1.959999 3 Cl s 61 -1.772765 3 Cl px
64 -1.763001 3 Cl px 62 -1.746328 3 Cl py
65 -1.736550 3 Cl py 107 1.699498 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148793D+02
MO Center= 2.5D-01, 3.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.466842 3 Cl s 101 1.237189 5 Cl s
55 -1.178910 3 Cl s 57 -1.115015 3 Cl s
100 -0.994502 5 Cl s 102 -0.939235 5 Cl s
58 0.764250 3 Cl s 103 0.642142 5 Cl s
14 0.561287 1 C s 76 -0.444643 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149883D+02
MO Center= -2.9D-01, 3.8D-01, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.467454 5 Cl s 56 -1.238269 3 Cl s
100 -1.179041 5 Cl s 102 -1.118215 5 Cl s
55 0.994733 3 Cl s 57 0.944822 3 Cl s
103 0.770484 5 Cl s 58 -0.652801 3 Cl s
76 0.573447 3 Cl s 121 -0.484500 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007459D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007077D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.963130D+00
MO Center= 6.0D-01, -8.9D-01, -6.4D-02, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.561105 2 C s 29 0.460567 2 C s
1 0.051386 1 C s 2 0.042653 1 C s
14 -0.034093 1 C s 41 0.029059 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959185D+00
MO Center= -5.5D-01, -9.1D-01, 5.2D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560912 1 C s 2 0.460288 1 C s
28 -0.051620 2 C s 29 -0.041912 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237744D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610031 3 Cl s 57 0.496261 3 Cl s
56 -0.326373 3 Cl s 55 -0.121764 3 Cl s
59 0.062942 3 Cl s 76 0.051556 3 Cl s
14 -0.040690 1 C s 60 -0.029797 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.199913D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610103 5 Cl s 102 0.496229 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062915 5 Cl s 121 0.040084 5 Cl s
105 -0.029931 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064342D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.817686 3 Cl py 61 0.718409 3 Cl px
63 -0.576561 3 Cl pz 65 0.220609 3 Cl py
64 0.193821 3 Cl px 66 -0.155553 3 Cl pz
68 0.036270 3 Cl py 67 0.031854 3 Cl px
69 -0.025568 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053205D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.869701 3 Cl py 61 0.856838 3 Cl px
65 -0.234567 3 Cl py 64 0.231097 3 Cl px
63 -0.165759 3 Cl pz 66 -0.044706 3 Cl pz
68 -0.038261 3 Cl py 67 0.037667 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053091D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.076062 3 Cl pz 61 0.517135 3 Cl px
62 0.304397 3 Cl py 66 0.290218 3 Cl pz
64 0.139473 3 Cl px 65 0.082097 3 Cl py
69 0.047321 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026575D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.975986 5 Cl py 106 -0.743435 5 Cl px
110 0.263313 5 Cl py 109 -0.200575 5 Cl px
108 0.109270 5 Cl pz 113 0.043344 5 Cl py
112 -0.033009 5 Cl px 111 0.029481 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015743D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071283 5 Cl pz 106 0.535873 5 Cl px
107 0.288249 5 Cl py 111 0.288929 5 Cl pz
109 0.144527 5 Cl px 110 0.077742 5 Cl py
114 0.047169 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.014994D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.823292 5 Cl px 107 0.694128 5 Cl py
108 -0.598592 5 Cl pz 109 0.222045 5 Cl px
110 0.187207 5 Cl py 111 -0.161442 5 Cl pz
112 0.036215 5 Cl px 113 0.030541 5 Cl py
114 -0.026333 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.429499D-01
MO Center= 9.8D-01, -1.1D-01, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.495309 3 Cl s 60 0.450130 3 Cl s
58 -0.327198 3 Cl s 14 0.274553 1 C s
33 0.227426 2 C s 76 -0.206713 3 Cl s
57 -0.177115 3 Cl s 104 0.141042 5 Cl s
6 0.135056 1 C s 105 0.125746 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.973470D-01
MO Center= -8.8D-01, 6.3D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483019 5 Cl s 105 0.445242 5 Cl s
103 -0.320367 5 Cl s 59 -0.237756 3 Cl s
6 0.225876 1 C s 60 -0.208444 3 Cl s
102 -0.174045 5 Cl s 58 0.155072 3 Cl s
121 -0.147999 5 Cl s 41 0.146407 2 C s
Vector 15 Occ=1.000000D+00 E=-6.726156D-01
MO Center= -2.9D-01, -5.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.320210 1 C s 104 -0.321798 5 Cl s
105 -0.318649 5 Cl s 33 0.275381 2 C s
103 0.208106 5 Cl s 59 -0.197485 3 Cl s
60 -0.196142 3 Cl s 10 0.192331 1 C s
37 0.144754 2 C s 58 0.126243 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.168518D-01
MO Center= 2.5D-01, -4.3D-01, -6.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.273816 3 Cl s 41 -0.270552 2 C s
33 0.260652 2 C s 14 0.236091 1 C s
59 -0.220095 3 Cl s 37 0.218681 2 C s
6 -0.197739 1 C s 10 -0.172103 1 C s
91 -0.167500 4 H s 71 -0.160940 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.436781D-01
MO Center= 2.9D-01, -3.3D-01, -5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.250368 3 Cl py 7 0.195455 1 C px
34 -0.188077 2 C px 60 0.171553 3 Cl s
116 0.169832 5 Cl py 62 -0.166548 3 Cl py
70 0.140985 3 Cl px 3 0.138654 1 C px
72 -0.137127 3 Cl pz 30 -0.130491 2 C px
Vector 18 Occ=1.000000D+00 E=-4.218739D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.287785 2 C s 115 0.261759 5 Cl px
8 0.241877 1 C py 14 -0.235701 1 C s
116 -0.234520 5 Cl py 105 -0.196123 5 Cl s
106 -0.170169 5 Cl px 4 0.160626 1 C py
107 0.153411 5 Cl py 37 -0.146737 2 C s
Vector 19 Occ=1.000000D+00 E=-3.672316D-01
MO Center= 6.9D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.352374 3 Cl pz 63 -0.217057 3 Cl pz
75 0.181506 3 Cl pz 70 0.175494 3 Cl px
36 0.168756 2 C pz 69 0.159534 3 Cl pz
117 0.150127 5 Cl pz 9 0.138606 1 C pz
61 -0.108143 3 Cl px 32 0.107103 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.372013D-01
MO Center= 1.3D+00, -6.7D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484766 1 C s 41 -0.471928 2 C s
70 0.405186 3 Cl px 71 -0.313015 3 Cl py
61 -0.249433 3 Cl px 73 0.229403 3 Cl px
62 0.195483 3 Cl py 67 0.186350 3 Cl px
74 -0.184273 3 Cl py 37 0.182750 2 C s
Vector 21 Occ=1.000000D+00 E=-3.204606D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371920 5 Cl pz 72 -0.274287 3 Cl pz
108 -0.229708 5 Cl pz 120 0.212502 5 Cl pz
115 0.186235 5 Cl px 63 0.169222 3 Cl pz
114 0.169581 5 Cl pz 75 -0.160105 3 Cl pz
70 -0.136126 3 Cl px 9 0.128847 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.852814D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.487028 2 C s 14 0.467941 1 C s
115 0.356802 5 Cl px 116 0.330606 5 Cl py
117 -0.267647 5 Cl pz 118 0.232574 5 Cl px
106 -0.219142 5 Cl px 119 0.210218 5 Cl py
107 -0.206340 5 Cl py 120 -0.173025 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.323190D-01
MO Center= -2.4D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291677 5 Cl pz 72 0.219453 3 Cl pz
9 -0.209402 1 C pz 120 0.207332 5 Cl pz
36 -0.190939 2 C pz 13 -0.178558 1 C pz
108 -0.176422 5 Cl pz 40 -0.160949 2 C pz
75 0.159704 3 Cl pz 115 0.146145 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.626314D-01
MO Center= 5.5D-01, -7.1D-01, -8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.359754 2 C s 76 -0.325311 3 Cl s
121 0.315281 5 Cl s 35 -0.261630 2 C py
71 0.258619 3 Cl py 16 -0.255207 1 C py
39 -0.251311 2 C py 74 0.222810 3 Cl py
42 0.202513 2 C px 38 0.191718 2 C px
Vector 25 Occ=0.000000D+00 E=-4.544178D-02
MO Center= 1.1D-01, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.474970 1 C pz 44 -0.470172 2 C pz
40 -0.421508 2 C pz 13 0.382354 1 C pz
36 -0.276174 2 C pz 9 0.249261 1 C pz
15 0.233542 1 C px 42 -0.230403 2 C px
38 -0.209014 2 C px 11 0.189434 1 C px
Vector 26 Occ=0.000000D+00 E=-3.021843D-02
MO Center= 4.1D-01, 2.1D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.391482 2 C s 76 -1.954305 3 Cl s
121 -1.146399 5 Cl s 14 0.748231 1 C s
37 0.592333 2 C s 78 0.590397 3 Cl py
16 0.514745 1 C py 77 0.504859 3 Cl px
42 0.485800 2 C px 43 0.487317 2 C py
Vector 27 Occ=0.000000D+00 E=-1.057082D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.539909 4 H s 14 -1.700491 1 C s
10 -0.771066 1 C s 15 0.750001 1 C px
121 0.644086 5 Cl s 16 0.599968 1 C py
92 0.576868 4 H s 17 -0.536847 1 C pz
76 -0.494000 3 Cl s 123 -0.367971 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.339028D-03
MO Center= -6.9D-02, 2.1D-01, -2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.883211 1 C s 41 -7.826780 2 C s
121 -3.111748 5 Cl s 16 2.285031 1 C py
76 1.823012 3 Cl s 42 1.558981 2 C px
43 -1.245615 2 C py 93 1.232751 4 H s
17 -1.050558 1 C pz 123 1.028389 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.395893D-02
MO Center= 1.0D+00, -4.8D-03, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.686947 1 C s 76 -4.381117 3 Cl s
42 2.863305 2 C px 121 2.485744 5 Cl s
43 2.391596 2 C py 16 -2.286348 1 C py
44 -2.072208 2 C pz 93 -1.685094 4 H s
15 1.576300 1 C px 78 1.219847 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.900235D-02
MO Center= -1.3D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.442502 2 C s 14 -8.086367 1 C s
15 -3.997691 1 C px 42 -2.839058 2 C px
17 1.936509 1 C pz 93 -1.496881 4 H s
121 -1.385479 5 Cl s 44 1.371627 2 C pz
123 0.902495 5 Cl py 119 -0.403502 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.834361D-02
MO Center= 7.5D-02, -2.5D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.537647 3 Cl pz 17 0.429834 1 C pz
124 0.362269 5 Cl pz 77 0.271069 3 Cl px
75 -0.260963 3 Cl pz 120 -0.232915 5 Cl pz
15 0.212446 1 C px 122 0.182156 5 Cl px
13 -0.158841 1 C pz 78 0.145465 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.465560D-02
MO Center= -1.5D-01, 1.1D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.771991 2 C s 14 -2.153589 1 C s
121 -1.686798 5 Cl s 16 1.612309 1 C py
42 -1.393694 2 C px 15 -1.272756 1 C px
78 -0.997530 3 Cl py 122 -0.844996 5 Cl px
77 0.781275 3 Cl px 44 0.722866 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.878694D-02
MO Center= 4.1D-01, -8.1D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093696 3 Cl pz 17 -0.775474 1 C pz
77 0.543434 3 Cl px 124 -0.503550 5 Cl pz
75 -0.389425 3 Cl pz 15 -0.376358 1 C px
78 0.292439 3 Cl py 44 0.264375 2 C pz
120 0.260980 5 Cl pz 122 -0.251970 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.988764D-02
MO Center= -1.3D-01, 8.7D-02, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.487748 1 C s 76 -2.370041 3 Cl s
93 -1.885970 4 H s 43 1.423592 2 C py
42 1.207903 2 C px 16 -1.148239 1 C py
44 -0.987698 2 C pz 92 -0.856875 4 H s
41 -0.773723 2 C s 122 0.607114 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.930922D-02
MO Center= -6.4D-01, -1.8D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.472334 2 C s 14 -11.737960 1 C s
76 -4.571347 3 Cl s 43 2.966720 2 C py
15 -1.757753 1 C px 16 -1.619108 1 C py
17 1.320645 1 C pz 93 1.286030 4 H s
10 1.231423 1 C s 123 -1.220823 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.185778D-02
MO Center= -7.6D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.476936 5 Cl pz 17 -0.984358 1 C pz
122 0.734054 5 Cl px 44 -0.728367 2 C pz
79 0.725428 3 Cl pz 15 -0.476950 1 C px
120 -0.417251 5 Cl pz 123 0.387448 5 Cl py
77 0.365283 3 Cl px 42 -0.346266 2 C px
Vector 37 Occ=0.000000D+00 E= 1.009723D-01
MO Center= -5.0D-02, -9.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.627403 1 C s 41 -11.514392 2 C s
15 4.580745 1 C px 16 4.024995 1 C py
121 -3.879176 5 Cl s 93 3.855594 4 H s
17 -3.365173 1 C pz 122 -1.514745 5 Cl px
43 -0.994347 2 C py 77 0.913452 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.133227D-01
MO Center= -8.6D-01, -1.3D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.979044 1 C s 121 4.837507 5 Cl s
16 -4.143952 1 C py 41 -3.995608 2 C s
15 3.893998 1 C px 76 -3.280092 3 Cl s
42 3.174760 2 C px 93 -3.050411 4 H s
43 2.451568 2 C py 44 -2.243607 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.192708D-01
MO Center= 5.0D-01, -1.2D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.661056 2 C s 14 -12.772633 1 C s
16 -7.016017 1 C py 43 5.900299 2 C py
76 -5.171628 3 Cl s 93 -3.990139 4 H s
121 3.902328 5 Cl s 42 -3.485975 2 C px
17 2.954554 1 C pz 15 -2.148054 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355124D-01
MO Center= 2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.853317 2 C pz 17 -3.433428 1 C pz
42 1.914848 2 C px 79 -1.845438 3 Cl pz
15 -1.693744 1 C px 124 1.352977 5 Cl pz
43 1.026232 2 C py 77 -0.922822 3 Cl px
16 -0.898082 1 C py 122 0.673572 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.389826D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.773309 4 H s 41 -6.084167 2 C s
15 4.385427 1 C px 14 -3.014826 1 C s
17 -2.755444 1 C pz 16 2.125131 1 C py
92 1.322850 4 H s 43 1.156710 2 C py
121 1.126051 5 Cl s 37 0.936937 2 C s
Vector 42 Occ=0.000000D+00 E= 1.602827D-01
MO Center= 3.5D-01, -5.2D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.451403 1 C s 76 -15.003376 3 Cl s
41 -13.285966 2 C s 42 12.277370 2 C px
44 -7.560134 2 C pz 121 -7.134173 5 Cl s
43 5.364595 2 C py 15 3.699199 1 C px
78 3.211126 3 Cl py 123 2.258707 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.748705D-01
MO Center= 1.3D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.216494 2 C s 14 63.252996 1 C s
15 16.708555 1 C px 42 16.016271 2 C px
17 -8.516575 1 C pz 44 -8.078747 2 C pz
76 2.718465 3 Cl s 77 -1.961344 3 Cl px
93 1.466654 4 H s 122 -1.075736 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.153690D-01
MO Center= 1.3D-01, -6.9D-02, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.251855 3 Cl s 121 -21.621208 5 Cl s
41 -16.060825 2 C s 43 -14.295295 2 C py
16 13.542570 1 C py 42 -9.261638 2 C px
44 8.451193 2 C pz 14 8.241683 1 C s
15 -8.078000 1 C px 123 4.794569 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.259715D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.367696 1 C s 41 -25.319551 2 C s
121 12.943085 5 Cl s 16 -12.691890 1 C py
42 9.622192 2 C px 15 8.765803 1 C px
44 -6.520695 2 C pz 43 6.336595 2 C py
93 -5.800745 4 H s 92 -4.807165 4 H s
Vector 46 Occ=0.000000D+00 E= 2.811663D-01
MO Center= -2.2D-01, -3.9D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.275875 2 C s 14 32.586736 1 C s
15 8.931805 1 C px 42 7.605473 2 C px
17 -5.951469 1 C pz 16 5.507266 1 C py
10 -5.457929 1 C s 121 -4.609146 5 Cl s
37 4.461503 2 C s 93 3.695256 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351078D-01
MO Center= 8.1D-02, 1.4D-02, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.316858 3 Cl d 0 88 0.301185 3 Cl d 1
133 -0.254888 5 Cl d 1 75 -0.215794 3 Cl pz
131 -0.216265 5 Cl d -1 134 0.208912 5 Cl d 2
89 -0.201570 3 Cl d 2 51 0.197748 2 C d -1
24 0.190484 1 C d -1 132 -0.181546 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.383594D-01
MO Center= 3.6D-01, -6.7D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.153002 1 C s 41 -6.423728 2 C s
42 4.783903 2 C px 76 -3.859343 3 Cl s
16 -3.562678 1 C py 44 -3.054904 2 C pz
93 -3.037063 4 H s 43 2.464860 2 C py
92 -2.004640 4 H s 78 1.384814 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.591412D-01
MO Center= 7.6D-01, 2.1D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.536613 3 Cl d -1 79 -0.492266 3 Cl pz
75 0.453098 3 Cl pz 44 0.334793 2 C pz
124 -0.290860 5 Cl pz 120 0.282920 5 Cl pz
131 0.259043 5 Cl d -1 89 -0.248000 3 Cl d 2
77 -0.243902 3 Cl px 73 0.227777 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.652684D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.266498 2 C s 14 4.835153 1 C s
42 2.226476 2 C px 16 1.365865 1 C py
77 -1.286294 3 Cl px 73 1.096705 3 Cl px
118 -1.087400 5 Cl px 37 1.021150 2 C s
119 1.014515 5 Cl py 121 -0.977814 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793141D-01
MO Center= 5.4D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.748695 2 C s 76 -5.045094 3 Cl s
14 -3.461760 1 C s 43 2.326550 2 C py
92 1.346686 4 H s 74 1.267990 3 Cl py
15 0.977389 1 C px 93 0.926365 4 H s
123 -0.864263 5 Cl py 44 -0.812798 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.868398D-01
MO Center= 7.3D-03, 2.0D-01, -5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.835999 3 Cl pz 79 -0.669726 3 Cl pz
73 0.409520 3 Cl px 132 -0.378936 5 Cl d 0
77 -0.330033 3 Cl px 72 -0.326745 3 Cl pz
120 -0.312830 5 Cl pz 133 -0.312626 5 Cl d 1
87 -0.298040 3 Cl d 0 88 -0.285948 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.906810D-01
MO Center= -1.8D-01, 2.8D-01, 1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.669813 1 C s 41 -8.474362 2 C s
76 4.134171 3 Cl s 121 -3.975704 5 Cl s
16 2.433867 1 C py 43 -2.373131 2 C py
37 1.621967 2 C s 119 1.284086 5 Cl py
11 -1.265626 1 C px 78 -1.132815 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.036823D-01
MO Center= -4.1D-01, 3.9D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.995809 3 Cl pz 79 -0.931334 3 Cl pz
44 0.796093 2 C pz 17 -0.754492 1 C pz
124 0.502570 5 Cl pz 73 0.497623 3 Cl px
77 -0.466086 3 Cl px 42 0.417734 2 C px
131 -0.408761 5 Cl d -1 72 -0.396947 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.110101D-01
MO Center= -5.2D-01, 3.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.783904 3 Cl s 10 3.639963 1 C s
37 -2.643082 2 C s 42 -2.312206 2 C px
14 -2.175348 1 C s 15 -2.074610 1 C px
41 2.044752 2 C s 119 2.044464 5 Cl py
121 -1.743334 5 Cl s 92 -1.647204 4 H s
Vector 56 Occ=0.000000D+00 E= 4.210419D-01
MO Center= -4.0D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.463341 5 Cl pz 124 -0.989779 5 Cl pz
75 0.956566 3 Cl pz 118 0.716268 5 Cl px
117 -0.668546 5 Cl pz 73 0.487764 3 Cl px
122 -0.485906 5 Cl px 72 -0.479344 3 Cl pz
79 -0.455688 3 Cl pz 119 0.392949 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.217518D-01
MO Center= -4.8D-01, -1.1D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.764847 1 C s 37 1.633189 2 C s
118 -1.174024 5 Cl px 73 1.160611 3 Cl px
92 -0.993806 4 H s 76 -0.943488 3 Cl s
11 -0.889577 1 C px 10 -0.744827 1 C s
15 0.675669 1 C px 120 0.648958 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.588256D-01
MO Center= 7.9D-02, -2.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.435776 2 C s 76 -6.177320 3 Cl s
16 -4.017840 1 C py 14 -3.050831 1 C s
43 3.061875 2 C py 37 2.548589 2 C s
93 -2.385040 4 H s 121 1.942577 5 Cl s
74 1.871181 3 Cl py 17 1.660650 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.667613D-01
MO Center= -1.2D-01, 1.3D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.253206 5 Cl pz 75 -1.072339 3 Cl pz
124 -0.821319 5 Cl pz 79 0.624661 3 Cl pz
118 0.626608 5 Cl px 117 -0.578296 5 Cl pz
73 -0.535658 3 Cl px 72 0.481065 3 Cl pz
122 -0.409372 5 Cl px 119 0.335803 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.931926D-01
MO Center= -1.2D-01, 2.2D-01, 7.7D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.791830 1 C s 41 -7.729452 2 C s
76 -7.744981 3 Cl s 42 6.046873 2 C px
16 -4.569546 1 C py 121 4.221343 5 Cl s
15 4.143484 1 C px 44 -3.985928 2 C pz
43 3.585324 2 C py 93 -2.242051 4 H s
Vector 61 Occ=0.000000D+00 E= 4.995173D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.148619 1 C pz 17 -0.969549 1 C pz
124 0.635317 5 Cl pz 11 0.582005 1 C px
9 -0.576447 1 C pz 15 -0.518379 1 C px
120 -0.514644 5 Cl pz 75 -0.475126 3 Cl pz
79 0.392330 3 Cl pz 40 0.376602 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.107493D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.524818 1 C py 121 -8.385398 5 Cl s
14 -7.403606 1 C s 76 6.143981 3 Cl s
43 -5.521471 2 C py 92 5.490282 4 H s
42 -3.854162 2 C px 93 3.833794 4 H s
44 3.410017 2 C pz 41 2.703442 2 C s
Vector 63 Occ=0.000000D+00 E= 5.641839D-01
MO Center= 4.1D-01, -7.4D-01, -6.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.458688 3 Cl s 14 -7.257530 1 C s
10 -6.238953 1 C s 38 -5.624808 2 C px
37 5.220115 2 C s 11 -5.110611 1 C px
42 -4.415076 2 C px 43 -3.243438 2 C py
41 3.151960 2 C s 44 3.075573 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.835061D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.844692 2 C pz 44 -1.742656 2 C pz
17 1.250445 1 C pz 79 0.978733 3 Cl pz
38 0.915080 2 C px 42 -0.916970 2 C px
75 -0.883753 3 Cl pz 13 -0.868420 1 C pz
15 0.632038 1 C px 36 -0.634445 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.850457D-01
MO Center= 4.8D-01, -1.0D+00, 2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.634510 2 C s 14 -9.592595 1 C s
76 -8.160544 3 Cl s 121 8.087031 5 Cl s
16 -5.393817 1 C py 43 3.285386 2 C py
12 -2.959932 1 C py 39 2.449974 2 C py
92 -2.296967 4 H s 93 -2.017417 4 H s
Vector 66 Occ=0.000000D+00 E= 5.980535D-01
MO Center= -5.9D-01, -1.1D+00, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.400234 1 C s 41 -4.102377 2 C s
14 3.817927 1 C s 76 -2.763164 3 Cl s
92 -2.670913 4 H s 42 2.655849 2 C px
37 1.892640 2 C s 93 1.882539 4 H s
43 1.817810 2 C py 44 -1.817382 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.494501D-01
MO Center= -1.6D-01, -5.7D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.370430 1 C pz 41 0.923272 2 C s
40 -0.883613 2 C pz 11 0.837125 1 C px
17 -0.794711 1 C pz 120 -0.756281 5 Cl pz
44 0.685490 2 C pz 14 -0.668610 1 C s
124 0.524699 5 Cl pz 15 -0.512560 1 C px
Vector 68 Occ=0.000000D+00 E= 6.507011D-01
MO Center= 1.2D-01, -3.3D-01, 3.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.407731 2 C s 14 -5.243064 1 C s
76 -4.331893 3 Cl s 121 2.888876 5 Cl s
10 2.744667 1 C s 38 2.189855 2 C px
16 -2.155016 1 C py 43 1.805716 2 C py
37 -1.308932 2 C s 40 -1.290546 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.964103D-01
MO Center= -8.9D-01, -2.7D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.504408 5 Cl s 16 -5.371361 1 C py
76 -4.745654 3 Cl s 15 3.948973 1 C px
43 3.569750 2 C py 10 2.877877 1 C s
42 2.460553 2 C px 41 -2.322233 2 C s
44 -2.190054 2 C pz 92 -1.973456 4 H s
Vector 70 Occ=0.000000D+00 E= 7.360138D-01
MO Center= 1.7D-01, -5.5D-01, 6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.510180 2 C s 14 -9.646994 1 C s
76 -9.353896 3 Cl s 43 3.311458 2 C py
121 3.287881 5 Cl s 12 -2.395227 1 C py
91 -1.977157 4 H s 10 1.658287 1 C s
77 1.480308 3 Cl px 16 -1.353223 1 C py
Vector 71 Occ=0.000000D+00 E= 7.598935D-01
MO Center= 1.9D-01, -5.1D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.899112 1 C s 41 -14.984764 2 C s
10 -8.859176 1 C s 37 8.758173 2 C s
42 6.682393 2 C px 76 -5.296248 3 Cl s
15 4.962932 1 C px 38 -4.584684 2 C px
44 -3.973517 2 C pz 11 -3.587272 1 C px
Vector 72 Occ=0.000000D+00 E= 7.971336D-01
MO Center= 5.3D-02, -6.8D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.658934 2 C s 14 -18.582813 1 C s
10 8.130409 1 C s 15 -6.440097 1 C px
37 -5.955587 2 C s 42 -5.677174 2 C px
121 -3.842519 5 Cl s 44 3.203571 2 C pz
17 2.820713 1 C pz 38 2.652093 2 C px
Vector 73 Occ=0.000000D+00 E= 8.346379D-01
MO Center= -1.3D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.021607 1 C s 41 -18.735902 2 C s
37 10.113127 2 C s 10 -7.588137 1 C s
42 4.718489 2 C px 15 4.340927 1 C px
11 -3.733236 1 C px 121 -2.959818 5 Cl s
17 -2.893840 1 C pz 38 -2.672925 2 C px
Vector 74 Occ=0.000000D+00 E= 8.496536D-01
MO Center= 1.4D-01, -8.1D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.175920 2 C pz 13 -0.765012 1 C pz
75 -0.748981 3 Cl pz 99 0.612470 4 H pz
38 0.527639 2 C px 44 -0.514241 2 C pz
11 -0.472344 1 C px 24 0.441988 1 C d -1
87 -0.436682 3 Cl d 0 79 0.434267 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.899592D-01
MO Center= -5.7D-01, -8.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.314428 1 C pz 99 -0.767862 4 H pz
40 -0.694588 2 C pz 11 0.656443 1 C px
120 -0.611418 5 Cl pz 53 -0.419644 2 C d 1
131 0.420153 5 Cl d -1 17 -0.408572 1 C pz
97 -0.384168 4 H px 12 0.351161 1 C py
Vector 76 Occ=0.000000D+00 E= 9.911186D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.888768 5 Cl s 76 -3.332725 3 Cl s
37 -2.916162 2 C s 11 2.390483 1 C px
14 -2.115058 1 C s 10 1.976370 1 C s
16 -1.965939 1 C py 60 1.495696 3 Cl s
43 1.376042 2 C py 42 1.360436 2 C px
Vector 77 Occ=0.000000D+00 E= 1.081701D+00
MO Center= 1.1D+00, -4.3D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.551102 3 Cl s 60 -4.981849 3 Cl s
14 -4.873270 1 C s 37 3.780077 2 C s
42 -2.900765 2 C px 43 -2.810002 2 C py
59 2.549260 3 Cl s 16 2.258998 1 C py
44 2.201294 2 C pz 41 -2.108850 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138572D+00
MO Center= -1.0D+00, -3.3D-01, 5.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.339406 2 C s 11 -5.061383 1 C px
105 -4.543915 5 Cl s 41 -4.460891 2 C s
10 -3.978509 1 C s 121 3.981188 5 Cl s
15 2.548562 1 C px 38 -2.557907 2 C px
13 2.276555 1 C pz 12 2.063737 1 C py
Vector 79 Occ=0.000000D+00 E= 1.138975D+00
MO Center= -4.5D-01, -8.4D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.649517 2 C s 11 2.434894 1 C px
105 1.890379 5 Cl s 41 1.848451 2 C s
10 1.671814 1 C s 121 -1.655865 5 Cl s
40 -1.415647 2 C pz 15 -1.286484 1 C px
25 -1.192696 1 C d 0 99 1.022096 4 H pz
Vector 80 Occ=0.000000D+00 E= 1.205393D+00
MO Center= 3.7D-01, -8.0D-01, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.137254 1 C s 14 -9.100303 1 C s
37 -6.782016 2 C s 41 6.470831 2 C s
38 6.080179 2 C px 11 4.240985 1 C px
60 -4.142056 3 Cl s 40 -3.367519 2 C pz
42 -2.742633 2 C px 13 -2.310978 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.213811D+00
MO Center= 1.8D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.369049 2 C d 0 26 0.897768 1 C d 1
13 -0.882769 1 C pz 53 0.884774 2 C d 1
40 0.824505 2 C pz 24 0.709988 1 C d -1
25 0.707995 1 C d 0 27 -0.708881 1 C d 2
50 -0.670063 2 C d -2 11 -0.607035 1 C px
Vector 82 Occ=0.000000D+00 E= 1.255923D+00
MO Center= -3.3D-01, -8.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.006997 2 C s 14 8.430451 1 C s
10 -7.752419 1 C s 41 -6.599936 2 C s
92 -3.253535 4 H s 12 -3.070292 1 C py
105 2.778840 5 Cl s 60 -2.757361 3 Cl s
38 -2.469632 2 C px 39 2.401992 2 C py
Vector 83 Occ=0.000000D+00 E= 1.330154D+00
MO Center= -4.6D-01, -7.2D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548339 1 C s 105 -2.500370 5 Cl s
37 2.150595 2 C s 16 -2.108200 1 C py
33 -1.761296 2 C s 121 1.750912 5 Cl s
38 -1.580220 2 C px 6 -1.487734 1 C s
42 1.493582 2 C px 92 -1.473794 4 H s
Vector 84 Occ=0.000000D+00 E= 1.433347D+00
MO Center= -7.0D-01, -1.2D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.885989 1 C s 91 -5.075623 4 H s
14 -4.917083 1 C s 92 -3.259973 4 H s
41 3.208578 2 C s 37 -3.094750 2 C s
121 3.091183 5 Cl s 98 -2.444217 4 H py
16 -2.224146 1 C py 12 -1.750074 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452096D+00
MO Center= 4.8D-02, -1.0D+00, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.827657 2 C s 10 6.326260 1 C s
37 -6.103539 2 C s 14 -5.448725 1 C s
38 2.912653 2 C px 11 2.536926 1 C px
6 1.754919 1 C s 76 -1.686916 3 Cl s
40 -1.591393 2 C pz 121 1.538996 5 Cl s
Vector 86 Occ=0.000000D+00 E= 1.693781D+00
MO Center= 2.8D-01, -9.1D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.090612 1 C s 41 -9.723216 2 C s
37 9.409695 2 C s 10 -4.924662 1 C s
42 3.378536 2 C px 60 -3.346194 3 Cl s
23 3.238249 1 C d -2 50 2.800871 2 C d -2
15 2.765813 1 C px 91 -2.117364 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143626D+00
MO Center= 4.3D-01, 3.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.482207 3 Cl pz 69 1.361587 3 Cl pz
117 -1.060565 5 Cl pz 114 0.999001 5 Cl pz
75 0.862458 3 Cl pz 70 -0.741830 3 Cl px
67 0.680657 3 Cl px 120 0.592481 5 Cl pz
63 -0.533638 3 Cl pz 115 -0.530412 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.192282D+00
MO Center= 7.0D-01, 3.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.146050 2 C s 14 -1.564625 1 C s
37 -1.569527 2 C s 71 -1.374074 3 Cl py
70 1.244843 3 Cl px 10 1.219891 1 C s
67 -1.173508 3 Cl px 68 1.136578 3 Cl py
38 0.880906 2 C px 73 -0.818736 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.201952D+00
MO Center= -4.7D-01, 4.5D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.516306 5 Cl pz 114 -1.370839 5 Cl pz
72 -1.124142 3 Cl pz 69 0.988277 3 Cl pz
120 -0.922459 5 Cl pz 115 0.754708 5 Cl px
75 0.685800 3 Cl pz 112 -0.682395 5 Cl px
70 -0.558009 3 Cl px 108 0.533460 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.222887D+00
MO Center= -1.1D-01, 3.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.774002 1 C s 41 -1.551126 2 C s
76 -1.427325 3 Cl s 91 -1.217894 4 H s
15 1.192125 1 C px 42 1.109348 2 C px
115 -1.025228 5 Cl px 37 0.930062 2 C s
116 -0.894461 5 Cl py 112 0.889464 5 Cl px
Vector 91 Occ=0.000000D+00 E= 2.243200D+00
MO Center= 1.2D+00, 2.2D-01, -6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.681470 3 Cl d -1 83 0.541375 3 Cl d 1
84 -0.474970 3 Cl d 2 86 -0.455179 3 Cl d -1
88 -0.357218 3 Cl d 1 89 0.314537 3 Cl d 2
127 -0.254682 5 Cl d 0 82 0.226197 3 Cl d 0
117 -0.186921 5 Cl pz 114 0.168297 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254209D+00
MO Center= 1.4D-01, 3.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.894578 5 Cl py 113 -0.806073 5 Cl py
14 -0.703008 1 C s 42 -0.684473 2 C px
76 0.672524 3 Cl s 119 -0.532959 5 Cl py
70 0.496119 3 Cl px 41 0.491903 2 C s
82 0.484110 3 Cl d 0 91 0.465642 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276692D+00
MO Center= -1.2D+00, 4.1D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.754311 5 Cl d 0 132 -0.500247 5 Cl d 0
125 -0.406034 5 Cl d -2 128 0.393005 5 Cl d 1
126 -0.366158 5 Cl d -1 130 0.270269 5 Cl d -2
133 -0.258924 5 Cl d 1 72 0.249081 3 Cl pz
44 -0.247707 2 C pz 131 0.245967 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303573D+00
MO Center= -6.5D-01, 3.1D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.944578 2 C s 14 6.402037 1 C s
15 1.516049 1 C px 42 1.383936 2 C px
37 1.086216 2 C s 71 1.016423 3 Cl py
17 -0.994664 1 C pz 16 0.876877 1 C py
116 -0.821762 5 Cl py 10 -0.790948 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313497D+00
MO Center= -2.8D-01, 4.2D-01, 2.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.882225 5 Cl s 41 1.776033 2 C s
16 1.380961 1 C py 115 1.166163 5 Cl px
71 -0.977810 3 Cl py 112 -0.975834 5 Cl px
76 -0.864327 3 Cl s 37 -0.756728 2 C s
116 -0.694551 5 Cl py 93 0.686474 4 H s
Vector 96 Occ=0.000000D+00 E= 2.369266D+00
MO Center= 3.8D-01, 2.9D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.623202 3 Cl d 0 87 -0.551232 3 Cl d 0
126 -0.462547 5 Cl d -1 81 -0.399010 3 Cl d -1
131 0.371639 5 Cl d -1 80 -0.369036 3 Cl d -2
86 0.353401 3 Cl d -1 128 -0.339217 5 Cl d 1
85 0.326518 3 Cl d -2 129 0.306635 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417342D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647695 5 Cl d -1 131 -0.585752 5 Cl d -1
82 0.470166 3 Cl d 0 87 -0.467945 3 Cl d 0
128 0.408090 5 Cl d 1 129 -0.386707 5 Cl d 2
133 -0.373148 5 Cl d 1 134 0.352033 5 Cl d 2
13 -0.326441 1 C pz 40 0.311794 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426613D+00
MO Center= 3.8D-01, 2.6D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.647577 2 C s 76 -4.404217 3 Cl s
14 -4.054438 1 C s 121 3.675942 5 Cl s
37 -3.103858 2 C s 16 -2.474510 1 C py
43 2.151262 2 C py 10 2.097079 1 C s
71 -1.119701 3 Cl py 60 1.106575 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429042D+00
MO Center= 4.0D-01, 2.2D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.814743 3 Cl s 121 -2.492155 5 Cl s
16 2.165262 1 C py 43 -2.065263 2 C py
14 -2.021273 1 C s 42 -1.830882 2 C px
10 -1.792618 1 C s 44 1.467498 2 C pz
37 1.375710 2 C s 15 -1.162392 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456392D+00
MO Center= -6.3D-01, 2.1D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.897588 1 C s 37 -3.628654 2 C s
11 1.917131 1 C px 38 1.805629 2 C px
14 -1.659468 1 C s 91 -1.491144 4 H s
13 -0.938507 1 C pz 16 0.859907 1 C py
40 -0.820317 2 C pz 93 0.788253 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555381D+00
MO Center= -4.4D-01, -3.3D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.958325 1 C s 41 -3.693876 2 C s
91 2.083724 4 H s 12 1.861601 1 C py
60 -1.524424 3 Cl s 105 -1.405931 5 Cl s
37 1.331505 2 C s 121 -0.920785 5 Cl s
71 0.903838 3 Cl py 38 0.782478 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596404D+00
MO Center= 5.6D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.964323 1 C pz 36 0.951818 2 C pz
32 -0.794543 2 C pz 5 -0.787364 1 C pz
7 0.480403 1 C px 34 0.474219 2 C px
40 -0.469799 2 C pz 3 -0.395121 1 C px
30 -0.396197 2 C px 72 -0.344760 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.724303D+00
MO Center= -5.0D-01, -1.0D+00, 5.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.032884 1 C s 41 -9.346068 2 C s
10 -6.235063 1 C s 91 4.188456 4 H s
42 1.987252 2 C px 15 1.490369 1 C px
37 1.485613 2 C s 98 1.314845 4 H py
12 1.289001 1 C py 38 -1.266120 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743170D+00
MO Center= 2.9D-01, -1.2D-01, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.631481 2 C s 14 4.884095 1 C s
10 -4.382163 1 C s 41 -4.027595 2 C s
60 -4.005339 3 Cl s 105 2.728196 5 Cl s
39 2.115531 2 C py 71 1.896621 3 Cl py
12 -1.742972 1 C py 116 -1.729996 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767498D+00
MO Center= -4.9D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.180101 1 C pz 36 -1.184872 2 C pz
5 -0.806002 1 C pz 32 0.805107 2 C pz
7 0.590704 1 C px 34 -0.592509 2 C px
17 0.494450 1 C pz 44 -0.496102 2 C pz
40 0.485356 2 C pz 13 -0.461734 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950714D+00
MO Center= -4.7D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.950873 2 C s 41 -3.679314 2 C s
14 2.770583 1 C s 10 -2.469555 1 C s
91 -1.746957 4 H s 12 -1.309902 1 C py
11 -1.271584 1 C px 15 1.156601 1 C px
38 -1.107153 2 C px 35 1.035426 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995931D+00
MO Center= 3.7D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.577977 1 C d 0 48 -0.480062 2 C d 1
47 -0.431005 2 C d 0 52 0.408300 2 C d 0
21 0.405968 1 C d 1 25 -0.351671 1 C d 0
53 0.341003 2 C d 1 40 -0.328178 2 C pz
49 0.326677 2 C d 2 22 -0.271846 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.998817D+00
MO Center= 1.6D-01, -8.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.809378 2 C s 14 -4.642654 1 C s
37 -3.498319 2 C s 10 2.911295 1 C s
15 -1.806635 1 C px 42 -1.439211 2 C px
11 1.345249 1 C px 35 -1.238013 2 C py
60 1.077852 3 Cl s 17 0.914529 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.121334D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.666184 1 C d -1 46 0.516632 2 C d -1
24 -0.409667 1 C d -1 47 -0.369513 2 C d 0
45 0.319828 2 C d -2 22 -0.301814 1 C d 2
18 0.278212 1 C d -2 21 0.269787 1 C d 1
13 -0.267386 1 C pz 96 -0.232759 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.134860D+00
MO Center= -2.0D-01, -8.4D-01, 3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.993568 2 C s 14 5.586840 1 C s
37 4.911466 2 C s 10 -3.689664 1 C s
91 1.783959 4 H s 60 -1.450443 3 Cl s
8 1.275874 1 C py 42 1.276670 2 C px
11 -1.247008 1 C px 15 1.139599 1 C px
Vector 111 Occ=0.000000D+00 E= 3.217163D+00
MO Center= -5.3D-01, -9.0D-01, 5.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.240685 5 Cl s 8 -1.506752 1 C py
37 -1.433372 2 C s 11 1.409978 1 C px
116 -1.358231 5 Cl py 115 1.116029 5 Cl px
7 1.000267 1 C px 23 1.003398 1 C d -2
4 0.875119 1 C py 41 0.874825 2 C s
Vector 112 Occ=0.000000D+00 E= 3.289583D+00
MO Center= 2.4D-01, -8.6D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.680684 1 C s 14 -2.890268 1 C s
91 -2.272372 4 H s 41 2.091843 2 C s
60 -2.094378 3 Cl s 34 1.354817 2 C px
8 -1.059971 1 C py 71 0.986543 3 Cl py
98 -0.946295 4 H py 70 0.936393 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.310844D+00
MO Center= 1.0D-01, -8.5D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.555134 1 C s 14 -3.502200 1 C s
37 -2.927000 2 C s 41 2.087566 2 C s
34 1.169564 2 C px 105 -1.126788 5 Cl s
11 0.975485 1 C px 92 0.928812 4 H s
42 -0.862696 2 C px 16 0.841815 1 C py
Vector 114 Occ=0.000000D+00 E= 3.332632D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.718890 2 C d -1 51 -0.586876 2 C d -1
24 0.575618 1 C d -1 19 -0.535654 1 C d -1
45 0.358032 2 C d -2 52 0.349882 2 C d 0
50 -0.341670 2 C d -2 40 -0.303399 2 C pz
18 -0.283129 1 C d -2 23 0.284539 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.392565D+00
MO Center= -2.8D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.898175 2 C s 10 -5.092112 1 C s
14 4.746997 1 C s 41 -4.324194 2 C s
38 -2.470440 2 C px 11 -1.944423 1 C px
7 -1.521331 1 C px 42 1.461968 2 C px
13 1.179947 1 C pz 40 1.126376 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.557428D+00
MO Center= 4.7D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.683737 1 C pz 40 -0.665292 2 C pz
52 -0.629057 2 C d 0 47 0.609463 2 C d 0
48 0.507512 2 C d 1 53 -0.504586 2 C d 1
25 -0.499182 1 C d 0 20 0.492761 1 C d 0
21 0.486182 1 C d 1 26 -0.482797 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.563499D+00
MO Center= -1.1D-01, -8.6D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.934659 2 C s 14 -4.336535 1 C s
38 2.657316 2 C px 60 -2.495896 3 Cl s
11 2.465889 1 C px 37 -2.391583 2 C s
10 2.217582 1 C s 91 2.149513 4 H s
7 1.974575 1 C px 27 1.743113 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.731169D+00
MO Center= -2.1D-04, -9.5D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.391980 2 C s 14 -2.571397 1 C s
23 -1.928954 1 C d -2 121 1.797381 5 Cl s
76 -1.576077 3 Cl s 50 -1.453214 2 C d -2
16 -1.258156 1 C py 12 -1.242364 1 C py
39 1.183058 2 C py 37 -1.058884 2 C s
Vector 119 Occ=0.000000D+00 E= 3.844949D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018384 4 H pz 99 -0.853382 4 H pz
94 0.509751 4 H px 97 -0.427315 4 H px
13 0.349516 1 C pz 19 0.316826 1 C d -1
20 -0.310717 1 C d 0 24 -0.300826 1 C d -1
25 0.300285 1 C d 0 95 0.273665 4 H py
Vector 120 Occ=0.000000D+00 E= 3.950332D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.414666 1 C s 37 -2.944581 2 C s
11 2.579539 1 C px 38 1.922695 2 C px
121 1.193404 5 Cl s 40 -1.092360 2 C pz
13 -1.055910 1 C pz 97 -1.059089 4 H px
94 1.041954 4 H px 12 -0.876603 1 C py
Vector 121 Occ=0.000000D+00 E= 4.366514D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.689058 1 C s 7 -1.343496 1 C px
37 -1.332251 2 C s 91 -1.330159 4 H s
34 -1.259941 2 C px 76 -1.074268 3 Cl s
60 1.060748 3 Cl s 121 0.992466 5 Cl s
92 -0.909278 4 H s 98 -0.880390 4 H py
Vector 122 Occ=0.000000D+00 E= 4.798677D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.951134 1 C s 41 1.648253 2 C s
14 -1.357122 1 C s 92 -1.358383 4 H s
7 1.248925 1 C px 16 -1.253265 1 C py
34 1.135811 2 C px 60 -1.038780 3 Cl s
8 0.966281 1 C py 121 0.941527 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.583529D+00
MO Center= 2.5D-01, 3.4D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.542714 1 C s 58 2.447068 3 Cl s
103 2.059223 5 Cl s 57 -2.045675 3 Cl s
76 -1.963595 3 Cl s 102 -1.725669 5 Cl s
59 -1.593840 3 Cl s 60 1.398842 3 Cl s
104 -1.342250 5 Cl s 121 -1.269790 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.683474D+00
MO Center= -2.9D-01, 3.7D-01, 4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.475395 3 Cl s 103 2.467615 5 Cl s
58 -2.093491 3 Cl s 121 -2.075855 5 Cl s
102 -2.051418 5 Cl s 57 1.735213 3 Cl s
104 -1.633051 5 Cl s 14 -1.443868 1 C s
59 1.386654 3 Cl s 42 -1.332262 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316748D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668162 2 C s 28 -1.545113 2 C s
14 1.446764 1 C s 2 1.408845 1 C s
1 -1.305078 1 C s 41 -1.203008 2 C s
42 0.558858 2 C px 91 0.533732 4 H s
33 -0.525468 2 C s 37 0.472209 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377361D+01
MO Center= -7.3D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718387 1 C s 1 -1.554865 1 C s
29 -1.450866 2 C s 28 1.313021 2 C s
6 -0.673968 1 C s 33 0.554087 2 C s
10 -0.495326 1 C s 34 -0.438445 2 C px
14 -0.427726 1 C s 7 -0.383921 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558139D+01
MO Center= -1.7D-02, 3.6D-01, -8.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.117911 3 Cl pz 111 2.113912 5 Cl pz
63 2.097383 3 Cl pz 108 2.092668 5 Cl pz
69 -1.489742 3 Cl pz 114 -1.482233 5 Cl pz
64 1.058308 3 Cl px 109 1.056739 5 Cl px
61 1.048052 3 Cl px 106 1.046120 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569464D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.124837 3 Cl py 62 -2.106668 3 Cl py
64 2.056444 3 Cl px 61 2.038496 3 Cl px
68 1.512053 3 Cl py 67 -1.455784 3 Cl px
109 -1.261269 5 Cl px 106 -1.249757 5 Cl px
110 -1.086646 5 Cl py 107 -1.076847 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569548D+01
MO Center= -7.8D-03, 3.6D-01, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.203932 5 Cl pz 108 -2.184115 5 Cl pz
66 2.153524 3 Cl pz 63 2.134920 3 Cl pz
114 1.559312 5 Cl pz 69 -1.528335 3 Cl pz
109 -0.923562 5 Cl px 106 -0.915281 5 Cl px
64 0.833989 3 Cl px 61 0.826811 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584775D+01
MO Center= -7.8D-01, 4.2D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.593552 1 C s 41 -2.358621 2 C s
109 -1.902618 5 Cl px 106 -1.888225 5 Cl px
110 -1.784313 5 Cl py 107 -1.770965 5 Cl py
111 1.430554 5 Cl pz 108 1.419773 5 Cl pz
112 1.362403 5 Cl px 65 1.336111 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664708D+01
MO Center= -3.8D-01, 3.6D-01, 9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.139455 5 Cl py 110 2.139167 5 Cl py
106 -1.727262 5 Cl px 109 -1.727291 5 Cl px
113 -1.639741 5 Cl py 62 1.392796 3 Cl py
65 1.391629 3 Cl py 61 1.343339 3 Cl px
64 1.342627 3 Cl px 112 1.320511 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718585D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.928428 2 C s 14 -2.581508 1 C s
37 -2.543452 2 C s 10 1.952856 1 C s
60 1.958971 3 Cl s 61 -1.768947 3 Cl px
64 -1.759163 3 Cl px 62 -1.746636 3 Cl py
65 -1.736844 3 Cl py 107 1.702162 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148803D+02
MO Center= 2.5D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464142 3 Cl s 101 1.240383 5 Cl s
55 -1.176740 3 Cl s 57 -1.112955 3 Cl s
100 -0.997067 5 Cl s 102 -0.941668 5 Cl s
58 0.762829 3 Cl s 103 0.643819 5 Cl s
14 0.560633 1 C s 76 -0.443384 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149892D+02
MO Center= -2.8D-01, 3.8D-01, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.464756 5 Cl s 56 -1.241462 3 Cl s
100 -1.176871 5 Cl s 102 -1.116167 5 Cl s
55 0.997298 3 Cl s 57 0.947249 3 Cl s
103 0.769085 5 Cl s 58 -0.654466 3 Cl s
76 0.574408 3 Cl s 121 -0.483864 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.995 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.988 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.998 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.994 0.998 0.982 0.997 0.996 0.865 0.866 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.991 0.994 0.987 0.995 0.991 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.980 0.819 0.828 0.996 0.963 0.994 0.988 0.985 0.987
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 79 78 80
overlap 0.996 0.991 0.994 0.998 0.997 0.997 0.997 0.896 0.896 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 0.996 0.994 0.937 0.935 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.965 0.966 1.000 1.000 0.981 0.982 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 110 109
overlap 0.998 0.998 0.939 0.942 0.998 0.966 0.950 0.971 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.873 0.867 0.988 0.991 0.993 0.990 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.03247646 y = 0.02980909 z = 0.00755294
moments of inertia (a.u.)
------------------
279.485162240203 51.994030938222 321.599525284361
51.994030938222 833.894767205650 5.476192029615
321.599525284361 5.476192029615 789.210352988099
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.165354 0.566607 2.020598 -2.421851
1 0 1 0 -0.216488 1.116892 -0.398004 -0.935376
1 0 0 1 -0.023747 -0.565540 -0.887901 1.429693
2 2 0 0 -27.110342 -180.580079 -175.309581 328.779318
2 1 1 0 1.316386 13.162200 10.281564 -22.127377
2 1 0 1 -0.917041 79.440407 77.922199 -158.279647
2 0 2 0 -25.906174 -47.906308 -42.055786 64.055920
2 0 1 1 -1.286099 2.382010 2.442508 -6.110617
2 0 0 2 -27.437661 -54.779948 -53.347368 80.689654
Line search:
step= 1.00 grad=-1.1D-06 hess= 4.7D-07 energy= -996.686349 mode=accept
new step= 1.00 predicted energy= -996.686349
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 C 6.0000 -0.56308473 -0.91013935 0.52524748
2 C 6.0000 0.60986627 -0.88668591 -0.06845118
3 Cl 17.0000 1.58208208 0.21645031 -0.84832651
4 H 1.0000 -0.97267543 -1.81234198 0.97273118
5 Cl 17.0000 -1.61676458 0.49521522 0.67438840
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 170.3270913916
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.4218514837 -0.9353755786 1.4296929461
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 231.0
Time prior to 1st pass: 231.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863489560 -1.17D+03 1.52D-06 1.24D-09 233.4
1.39D-06 1.21D-09
d= 0,ls=0.0,diis 2 -996.6863489526 3.42D-09 6.76D-07 8.03D-09 236.0
6.13D-07 7.38D-09
Total DFT energy = -996.686348952558
One electron energy = -1711.578561181265
Coulomb energy = 611.690495645236
Exchange-Corr. energy = -67.125374808089
Nuclear repulsion energy = 170.327091391560
Numeric. integr. density = 46.999998199118
Total iterative time = 5.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007469D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007083D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.975993D+00
MO Center= 6.1D-01, -8.9D-01, -6.8D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562931 2 C s 29 0.462410 2 C s
14 -0.036661 1 C s 41 0.030786 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958812D+00
MO Center= -5.6D-01, -9.1D-01, 5.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563238 1 C s 2 0.462087 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238767D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609828 3 Cl s 57 0.496360 3 Cl s
56 -0.326384 3 Cl s 55 -0.121767 3 Cl s
59 0.063188 3 Cl s 76 0.051817 3 Cl s
14 -0.040984 1 C s 60 -0.029969 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200533D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609978 5 Cl s 102 0.496288 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063065 5 Cl s 121 0.040198 5 Cl s
105 -0.030022 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065499D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.903008 3 Cl py 61 0.627944 3 Cl px
63 -0.554344 3 Cl pz 65 0.243618 3 Cl py
64 0.169415 3 Cl px 66 -0.149556 3 Cl pz
68 0.040094 3 Cl py 67 0.027854 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055506D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.916209 3 Cl px 62 -0.786743 3 Cl py
64 0.247108 3 Cl px 63 -0.243700 3 Cl pz
65 -0.212186 3 Cl py 66 -0.065729 3 Cl pz
67 0.040371 3 Cl px 68 -0.034682 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053820D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.072865 3 Cl pz 61 0.532781 3 Cl px
62 0.288126 3 Cl py 66 0.289345 3 Cl pz
64 0.143687 3 Cl px 65 0.077706 3 Cl py
69 0.047206 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028337D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.957581 5 Cl py 106 -0.764459 5 Cl px
110 0.258345 5 Cl py 109 -0.206243 5 Cl px
108 0.125017 5 Cl pz 113 0.042605 5 Cl py
112 -0.034009 5 Cl px 111 0.033728 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.016024D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071733 5 Cl pz 106 0.535356 5 Cl px
111 0.289042 5 Cl pz 107 0.287466 5 Cl py
109 0.144383 5 Cl px 110 0.077528 5 Cl py
114 0.047198 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015462D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.804074 5 Cl px 107 0.719536 5 Cl py
108 -0.594651 5 Cl pz 109 0.216855 5 Cl px
110 0.194055 5 Cl py 111 -0.160375 5 Cl pz
112 0.035382 5 Cl px 113 0.031674 5 Cl py
114 -0.026170 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.517297D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.491927 3 Cl s 60 0.440735 3 Cl s
58 -0.324136 3 Cl s 14 0.282320 1 C s
33 0.252016 2 C s 76 -0.216129 3 Cl s
57 -0.174648 3 Cl s 6 0.136289 1 C s
104 0.131231 5 Cl s 42 0.126221 2 C px
Vector 14 Occ=1.000000D+00 E=-8.009713D-01
MO Center= -8.9D-01, 6.4D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485511 5 Cl s 105 0.448883 5 Cl s
103 -0.322016 5 Cl s 59 -0.235693 3 Cl s
6 0.224948 1 C s 60 -0.205196 3 Cl s
102 -0.174402 5 Cl s 58 0.153313 3 Cl s
121 -0.150989 5 Cl s 41 0.131947 2 C s
Vector 15 Occ=1.000000D+00 E=-6.834988D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.318330 5 Cl s 105 -0.313093 5 Cl s
6 0.300282 1 C s 33 0.300092 2 C s
59 -0.220853 3 Cl s 60 -0.216734 3 Cl s
103 0.206267 5 Cl s 37 0.170424 2 C s
10 0.168913 1 C s 58 0.141138 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.257481D-01
MO Center= 2.7D-01, -4.1D-01, -2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275106 3 Cl s 41 -0.268294 2 C s
33 0.266551 2 C s 14 0.232159 1 C s
37 0.224149 2 C s 59 -0.221826 3 Cl s
6 -0.219064 1 C s 10 -0.183888 1 C s
71 -0.173955 3 Cl py 91 -0.161445 4 H s
Vector 17 Occ=1.000000D+00 E=-4.517503D-01
MO Center= 2.4D-01, -4.5D-01, 9.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.256825 3 Cl py 34 -0.204048 2 C px
7 0.188150 1 C px 62 -0.170401 3 Cl py
60 0.158135 3 Cl s 91 -0.154046 4 H s
116 0.145747 5 Cl py 30 -0.138191 2 C px
3 0.136216 1 C px 68 0.126342 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.338717D-01
MO Center= -8.2D-01, -2.5D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.320054 2 C s 14 -0.263179 1 C s
115 0.248339 5 Cl px 116 -0.234555 5 Cl py
8 0.223064 1 C py 105 -0.202925 5 Cl s
37 -0.171358 2 C s 106 -0.161776 5 Cl px
107 0.153069 5 Cl py 104 -0.151318 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.731606D-01
MO Center= 7.4D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.349551 3 Cl pz 63 -0.215702 3 Cl pz
36 0.188369 2 C pz 75 0.176192 3 Cl pz
70 0.174052 3 Cl px 69 0.158573 3 Cl pz
117 0.135170 5 Cl pz 9 0.132635 1 C pz
32 0.117134 2 C pz 40 0.113738 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.514158D-01
MO Center= 1.0D+00, -1.1D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.396751 1 C s 70 0.389275 3 Cl px
41 -0.385107 2 C s 71 -0.265715 3 Cl py
61 -0.243353 3 Cl px 73 0.211279 3 Cl px
67 0.182169 3 Cl px 37 0.177303 2 C s
62 0.161885 3 Cl py 74 -0.152765 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.212752D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378825 5 Cl pz 72 -0.264643 3 Cl pz
108 -0.233850 5 Cl pz 120 0.215910 5 Cl pz
115 0.189686 5 Cl px 114 0.172660 5 Cl pz
63 0.163435 3 Cl pz 75 -0.154429 3 Cl pz
70 -0.131556 3 Cl px 9 0.127852 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.875427D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.480442 2 C s 14 0.455830 1 C s
115 0.351808 5 Cl px 116 0.336141 5 Cl py
117 -0.266637 5 Cl pz 118 0.228278 5 Cl px
106 -0.215839 5 Cl px 119 0.211512 5 Cl py
107 -0.210122 5 Cl py 120 -0.171222 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.385704D-01
MO Center= -1.2D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.286189 5 Cl pz 72 0.239824 3 Cl pz
36 -0.209899 2 C pz 120 0.198573 5 Cl pz
9 -0.187909 1 C pz 40 -0.178127 2 C pz
75 0.174146 3 Cl pz 108 -0.172913 5 Cl pz
13 -0.152591 1 C pz 115 0.144120 5 Cl px
Vector 24 Occ=1.000000D+00 E=-2.293789D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304776 3 Cl py 37 -0.294076 2 C s
35 0.284648 2 C py 39 0.247548 2 C py
74 -0.230168 3 Cl py 31 0.184687 2 C py
62 0.182904 3 Cl py 34 -0.171666 2 C px
33 -0.170279 2 C s 41 -0.163505 2 C s
Vector 25 Occ=0.000000D+00 E=-5.645373D-02
MO Center= 6.4D-03, -6.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.448089 1 C pz 44 -0.430695 2 C pz
40 -0.399614 2 C pz 13 0.394067 1 C pz
36 -0.270840 2 C pz 9 0.263793 1 C pz
15 0.220977 1 C px 42 -0.211822 2 C px
38 -0.198174 2 C px 11 0.195858 1 C px
Vector 26 Occ=0.000000D+00 E=-3.929279D-02
MO Center= 4.1D-01, 1.7D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.392584 2 C s 76 -1.812864 3 Cl s
121 -1.041068 5 Cl s 37 0.573980 2 C s
78 0.535041 3 Cl py 14 0.503031 1 C s
77 0.457246 3 Cl px 43 0.451550 2 C py
16 0.425432 1 C py 15 -0.423169 1 C px
Vector 27 Occ=0.000000D+00 E=-1.453763D-02
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.445550 4 H s 14 -1.514236 1 C s
10 -0.812867 1 C s 15 0.799102 1 C px
121 0.709375 5 Cl s 76 -0.659213 3 Cl s
16 0.576730 1 C py 17 -0.555586 1 C pz
92 0.556735 4 H s 123 -0.374768 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.377225D-03
MO Center= -6.7D-02, 4.5D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.591775 1 C s 41 -7.648500 2 C s
121 -3.101903 5 Cl s 16 2.377105 1 C py
76 1.808178 3 Cl s 42 1.558289 2 C px
43 -1.366777 2 C py 93 1.336622 4 H s
17 -1.082913 1 C pz 123 0.988783 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.983524D-02
MO Center= 9.0D-01, -8.3D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.408756 1 C s 76 -4.564436 3 Cl s
42 3.082019 2 C px 43 2.391546 2 C py
121 2.389909 5 Cl s 16 -2.344464 1 C py
44 -2.181277 2 C pz 93 -1.894277 4 H s
15 1.619044 1 C px 78 1.302939 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.229994D-02
MO Center= -2.1D-01, -6.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.744099 2 C s 14 -6.090556 1 C s
15 -3.299086 1 C px 42 -2.156239 2 C px
17 1.629538 1 C pz 121 -1.341177 5 Cl s
93 -1.127645 4 H s 44 0.892731 2 C pz
123 0.875772 5 Cl py 76 -0.716821 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.689949D-02
MO Center= 1.9D-01, -3.0D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.510845 3 Cl pz 17 0.355903 1 C pz
124 0.337129 5 Cl pz 75 -0.265193 3 Cl pz
77 0.258667 3 Cl px 44 0.227740 2 C pz
120 -0.216649 5 Cl pz 15 0.175631 1 C px
122 0.169976 5 Cl px 13 -0.158391 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.138999D-02
MO Center= 1.1D-01, 8.1D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.117089 2 C s 14 -1.963001 1 C s
121 -1.333293 5 Cl s 15 -1.129372 1 C px
16 1.109713 1 C py 42 -1.104310 2 C px
78 -1.000213 3 Cl py 77 0.862547 3 Cl px
122 -0.691492 5 Cl px 76 -0.560632 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.771315D-02
MO Center= 4.6D-02, 7.7D-02, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.447949 1 C s 76 -2.213394 3 Cl s
93 -2.058104 4 H s 16 -1.366564 1 C py
43 1.369083 2 C py 42 1.253947 2 C px
44 -0.988128 2 C pz 41 -0.899764 2 C s
92 -0.849872 4 H s 122 0.659260 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.792810D-02
MO Center= 2.6D-01, -7.5D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.034551 3 Cl pz 17 -0.763815 1 C pz
124 -0.563931 5 Cl pz 77 0.529009 3 Cl px
15 -0.375766 1 C px 75 -0.367080 3 Cl pz
44 0.322260 2 C pz 122 -0.298923 5 Cl px
120 0.280349 5 Cl pz 78 0.278421 3 Cl py
Vector 35 Occ=0.000000D+00 E= 8.280956D-02
MO Center= -6.9D-01, -3.2D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.068783 2 C s 14 -9.371776 1 C s
76 -5.053796 3 Cl s 43 3.587474 2 C py
16 -2.277609 1 C py 121 1.670377 5 Cl s
93 1.253171 4 H s 123 -1.252326 5 Cl py
10 1.172309 1 C s 17 1.027969 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.903156D-02
MO Center= -5.3D-01, -2.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.372427 5 Cl pz 44 -0.959445 2 C pz
79 0.903165 3 Cl pz 17 -0.786029 1 C pz
122 0.680829 5 Cl px 42 -0.454407 2 C px
77 0.449564 3 Cl px 120 -0.397609 5 Cl pz
15 -0.365656 1 C px 123 0.363253 5 Cl py
Vector 37 Occ=0.000000D+00 E= 9.794390D-02
MO Center= -8.0D-02, -8.7D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.623160 1 C s 41 -9.993715 2 C s
15 4.452653 1 C px 16 3.390554 1 C py
121 -3.403491 5 Cl s 93 3.384458 4 H s
17 -3.131103 1 C pz 122 -1.522191 5 Cl px
77 0.945632 3 Cl px 76 -0.848860 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.092630D-01
MO Center= -2.8D-01, 2.5D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.287446 1 C s 41 -5.820168 2 C s
42 3.204893 2 C px 15 2.610840 1 C px
121 2.027924 5 Cl s 123 -1.686916 5 Cl py
78 1.674507 3 Cl py 44 -1.509030 2 C pz
77 -1.278568 3 Cl px 93 -1.278116 4 H s
Vector 39 Occ=0.000000D+00 E= 1.130036D-01
MO Center= -3.1D-01, -1.4D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.231006 2 C s 16 -8.332760 1 C py
14 -7.205769 1 C s 121 6.372322 5 Cl s
43 6.175112 2 C py 76 -5.535431 3 Cl s
93 -5.013762 4 H s 17 1.987495 1 C pz
42 -1.117218 2 C px 44 -1.095957 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311738D-01
MO Center= 1.0D-01, -6.6D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.788415 2 C pz 17 3.492395 1 C pz
42 -1.880670 2 C px 79 1.800226 3 Cl pz
15 1.734046 1 C px 124 -1.438704 5 Cl pz
43 -1.006556 2 C py 16 0.918123 1 C py
77 0.898879 3 Cl px 122 -0.717866 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.363504D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.894551 2 C s 93 -6.814493 4 H s
15 -6.095197 1 C px 14 -4.396469 1 C s
17 3.622807 1 C pz 42 -3.073211 2 C px
16 -2.135858 1 C py 44 1.889638 2 C pz
43 -1.291200 2 C py 92 -1.275636 4 H s
Vector 42 Occ=0.000000D+00 E= 1.544672D-01
MO Center= 3.2D-01, -5.2D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.850460 1 C s 76 -15.621328 3 Cl s
42 12.010291 2 C px 41 -11.153951 2 C s
44 -7.555872 2 C pz 121 -6.306424 5 Cl s
43 5.847212 2 C py 15 3.343444 1 C px
78 3.239074 3 Cl py 123 2.175437 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.663719D-01
MO Center= -4.9D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.862368 2 C s 14 64.668090 1 C s
15 16.874638 1 C px 42 16.450667 2 C px
17 -8.611031 1 C pz 44 -8.241895 2 C pz
76 2.343950 3 Cl s 77 -1.949374 3 Cl px
93 1.127172 4 H s 122 -1.075399 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.129167D-01
MO Center= 1.6D-01, -1.4D-02, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.783869 3 Cl s 121 -21.003271 5 Cl s
41 -18.468048 2 C s 43 -13.799235 2 C py
16 12.823063 1 C py 14 10.955200 1 C s
42 -8.349834 2 C px 44 7.861852 2 C pz
15 -7.329132 1 C px 123 4.680308 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.219024D-01
MO Center= -5.2D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.046284 2 C s 14 23.626856 1 C s
121 14.278255 5 Cl s 16 -13.328254 1 C py
42 9.637578 2 C px 15 8.953435 1 C px
43 6.822013 2 C py 44 -6.658145 2 C pz
93 -5.824362 4 H s 76 -4.733934 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.693257D-01
MO Center= 2.9D-02, -3.2D-01, 7.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -36.300266 2 C s 14 35.165779 1 C s
15 9.169275 1 C px 42 8.684811 2 C px
17 -5.837769 1 C pz 10 -5.423114 1 C s
16 4.640171 1 C py 37 4.482591 2 C s
121 -4.265712 5 Cl s 44 -3.820389 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.291999D-01
MO Center= 2.1D-01, -4.5D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.323979 3 Cl d 0 88 0.311952 3 Cl d 1
133 -0.245021 5 Cl d 1 51 0.224876 2 C d -1
89 -0.215077 3 Cl d 2 75 -0.210905 3 Cl pz
41 0.207674 2 C s 134 0.195232 5 Cl d 2
131 -0.192134 5 Cl d -1 132 -0.182790 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.306685D-01
MO Center= 1.4D-01, -2.1D-01, -1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.646372 1 C s 76 -4.635601 3 Cl s
42 4.475930 2 C px 16 -4.440779 1 C py
93 -3.579848 4 H s 41 -3.122188 2 C s
44 -3.039668 2 C pz 43 2.985628 2 C py
92 -2.314190 4 H s 78 1.367391 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.534094D-01
MO Center= 8.2D-01, 2.0D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.543706 3 Cl d -1 79 0.501416 3 Cl pz
75 -0.448044 3 Cl pz 44 -0.379097 2 C pz
124 0.283705 5 Cl pz 120 -0.282198 5 Cl pz
131 -0.254575 5 Cl d -1 77 0.251164 3 Cl px
89 0.247037 3 Cl d 2 73 -0.227501 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.578350D-01
MO Center= 2.1D-01, 2.2D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.506412 2 C s 14 -2.690875 1 C s
42 -1.614688 2 C px 16 -1.341738 1 C py
77 1.236946 3 Cl px 73 -1.107193 3 Cl px
118 1.085305 5 Cl px 37 -1.042876 2 C s
43 0.949515 2 C py 92 -0.931089 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744431D-01
MO Center= 5.7D-01, 2.9D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.111613 2 C s 76 -5.018256 3 Cl s
14 -2.994715 1 C s 43 2.319548 2 C py
92 1.432433 4 H s 74 1.262770 3 Cl py
15 1.095113 1 C px 93 1.035001 4 H s
123 -0.907696 5 Cl py 44 -0.901248 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.846532D-01
MO Center= -4.9D-02, 2.1D-01, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.858805 3 Cl pz 79 -0.713295 3 Cl pz
73 0.420227 3 Cl px 132 -0.374552 5 Cl d 0
120 -0.355364 5 Cl pz 77 -0.351214 3 Cl px
72 -0.330110 3 Cl pz 124 0.323047 5 Cl pz
133 -0.319102 5 Cl d 1 87 -0.301268 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.873173D-01
MO Center= 2.1D-02, 2.2D-01, -6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.330361 1 C s 41 -6.776195 2 C s
121 -3.626875 5 Cl s 76 3.458661 3 Cl s
16 2.146103 1 C py 43 -2.055315 2 C py
37 1.815685 2 C s 11 -1.252640 1 C px
78 -1.137816 3 Cl py 119 1.022930 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.011089D-01
MO Center= -6.4D-01, 4.1D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.827763 3 Cl pz 79 0.826395 3 Cl pz
17 0.794519 1 C pz 44 -0.793558 2 C pz
124 -0.576112 5 Cl pz 120 0.452644 5 Cl pz
42 -0.429770 2 C px 131 0.431117 5 Cl d -1
73 -0.422763 3 Cl px 77 0.411432 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.042099D-01
MO Center= -7.2D-01, 5.0D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.735441 3 Cl s 10 3.350565 1 C s
121 -2.622038 5 Cl s 37 -2.422134 2 C s
119 2.181708 5 Cl py 43 -2.110013 2 C py
42 -1.854649 2 C px 15 -1.688189 1 C px
44 1.500244 2 C pz 92 -1.474095 4 H s
Vector 56 Occ=0.000000D+00 E= 4.184212D-01
MO Center= -4.0D-01, -1.6D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.789979 2 C s 76 -1.323524 3 Cl s
73 1.289655 3 Cl px 118 -1.080917 5 Cl px
92 -1.064800 4 H s 14 0.997643 1 C s
11 -0.970489 1 C px 10 -0.815381 1 C s
39 0.733649 2 C py 16 -0.723101 1 C py
Vector 57 Occ=0.000000D+00 E= 4.184890D-01
MO Center= -1.7D-01, 3.1D-01, 1.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.311671 5 Cl pz 75 1.144717 3 Cl pz
124 -0.876103 5 Cl pz 118 0.757414 5 Cl px
117 -0.604040 5 Cl pz 79 -0.573057 3 Cl pz
72 -0.547213 3 Cl pz 122 -0.492892 5 Cl px
73 0.458868 3 Cl px 119 0.383702 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.519699D-01
MO Center= 6.5D-03, -2.4D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.467820 2 C s 76 -6.586570 3 Cl s
14 -4.672764 1 C s 16 -4.665278 1 C py
43 3.335372 2 C py 93 -2.814985 4 H s
121 2.581293 5 Cl s 17 2.017972 1 C pz
37 2.019370 2 C s 74 1.811109 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.645529D-01
MO Center= -2.7D-01, 1.5D-01, 9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.336770 5 Cl pz 75 -0.998842 3 Cl pz
124 -0.881542 5 Cl pz 118 0.669205 5 Cl px
117 -0.614829 5 Cl pz 79 0.576499 3 Cl pz
73 -0.500139 3 Cl px 72 0.453397 3 Cl pz
122 -0.440676 5 Cl px 119 0.358253 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.841670D-01
MO Center= -1.8D-01, 1.9D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.302693 1 C s 76 -6.221440 3 Cl s
41 -5.083676 2 C s 42 4.727440 2 C px
16 -3.800341 1 C py 121 3.514443 5 Cl s
15 3.100082 1 C px 44 -3.092950 2 C pz
43 2.714518 2 C py 93 -2.141285 4 H s
Vector 61 Occ=0.000000D+00 E= 4.950498D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.011825 1 C pz 17 -0.816157 1 C pz
75 -0.588517 3 Cl pz 9 -0.540984 1 C pz
124 0.530088 5 Cl pz 40 0.522496 2 C pz
11 0.511174 1 C px 79 0.504889 3 Cl pz
15 -0.418925 1 C px 120 -0.395061 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.037116D-01
MO Center= -4.7D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.883331 1 C s 16 -8.167382 1 C py
121 7.813360 5 Cl s 76 -6.570633 3 Cl s
41 -5.894788 2 C s 43 5.665757 2 C py
92 -5.236262 4 H s 42 4.727940 2 C px
44 -3.886102 2 C pz 15 3.508945 1 C px
Vector 63 Occ=0.000000D+00 E= 5.410268D-01
MO Center= 6.1D-01, -1.1D+00, -3.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.956370 1 C s 41 -13.392162 2 C s
42 4.512127 2 C px 76 -4.467094 3 Cl s
10 4.369576 1 C s 15 4.200306 1 C px
38 4.143573 2 C px 92 2.853261 4 H s
17 -2.716364 1 C pz 11 2.612281 1 C px
Vector 64 Occ=0.000000D+00 E= 5.676690D-01
MO Center= 6.4D-02, -5.3D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.474236 3 Cl s 41 -9.930937 2 C s
121 -8.696081 5 Cl s 16 5.311437 1 C py
14 5.183694 1 C s 43 -4.403727 2 C py
11 -4.287600 1 C px 10 -4.042900 1 C s
37 3.354677 2 C s 38 -3.249102 2 C px
Vector 65 Occ=0.000000D+00 E= 5.729986D-01
MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.818332 2 C pz 44 -1.790087 2 C pz
17 1.377243 1 C pz 13 -1.009990 1 C pz
79 0.971702 3 Cl pz 38 0.919801 2 C px
42 -0.905681 2 C px 75 -0.897630 3 Cl pz
15 0.674839 1 C px 36 -0.597946 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.935151D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.340398 3 Cl s 92 -3.260602 4 H s
10 3.229312 1 C s 37 2.969346 2 C s
42 2.814732 2 C px 41 -2.465761 2 C s
14 2.377962 1 C s 43 2.063000 2 C py
12 -2.028733 1 C py 44 -1.963585 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.337866D-01
MO Center= -1.7D-01, -5.5D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.304661 1 C pz 41 0.984281 2 C s
11 0.848471 1 C px 17 -0.776474 1 C pz
120 -0.758226 5 Cl pz 14 -0.722536 1 C s
40 -0.704440 2 C pz 44 0.599230 2 C pz
15 -0.538467 1 C px 124 0.538607 5 Cl pz
Vector 68 Occ=0.000000D+00 E= 6.353028D-01
MO Center= 1.5D-01, -2.6D-01, -1.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.645300 2 C s 14 -6.221950 1 C s
76 -4.538931 3 Cl s 10 3.512275 1 C s
38 2.468486 2 C px 121 2.271705 5 Cl s
37 -2.073357 2 C s 43 1.756238 2 C py
16 -1.669580 1 C py 40 -1.435489 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.885183D-01
MO Center= -7.9D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.411385 5 Cl s 16 -5.464758 1 C py
41 -4.735730 2 C s 15 4.226422 1 C px
76 -3.915082 3 Cl s 43 3.303849 2 C py
42 2.754330 2 C px 44 -2.266926 2 C pz
92 -2.203986 4 H s 10 1.867184 1 C s
Vector 70 Occ=0.000000D+00 E= 7.268200D-01
MO Center= 4.2D-02, -5.6D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.252571 2 C s 14 -10.848884 1 C s
76 -9.833431 3 Cl s 121 4.309616 5 Cl s
43 3.711865 2 C py 12 -2.427772 1 C py
10 2.355580 1 C s 91 -2.106844 4 H s
16 -1.978212 1 C py 77 1.513725 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.510325D-01
MO Center= 1.8D-01, -5.3D-01, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.077429 1 C s 41 -16.136633 2 C s
10 -9.674536 1 C s 37 9.321578 2 C s
42 7.023925 2 C px 76 -5.318125 3 Cl s
15 5.241489 1 C px 38 -4.843559 2 C px
44 -4.142220 2 C pz 11 -3.686724 1 C px
Vector 72 Occ=0.000000D+00 E= 7.776863D-01
MO Center= 6.8D-02, -5.9D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.621404 2 C s 14 19.089019 1 C s
10 -8.512535 1 C s 15 6.427247 1 C px
37 6.382541 2 C s 42 5.800327 2 C px
121 3.395448 5 Cl s 44 -3.251379 2 C pz
17 -2.888256 1 C pz 38 -2.811149 2 C px
Vector 73 Occ=0.000000D+00 E= 8.283950D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.648935 1 C s 41 -15.842229 2 C s
37 9.418339 2 C s 10 -6.801653 1 C s
42 4.082070 2 C px 15 3.599559 1 C px
11 -3.484209 1 C px 121 -3.254735 5 Cl s
16 2.738566 1 C py 17 -2.546010 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.444870D-01
MO Center= 1.7D-01, -8.3D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.213379 2 C pz 13 -0.845887 1 C pz
75 -0.767307 3 Cl pz 99 0.641308 4 H pz
38 0.557514 2 C px 44 -0.533008 2 C pz
11 -0.498930 1 C px 79 0.449829 3 Cl pz
87 -0.446846 3 Cl d 0 51 0.443114 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.811870D-01
MO Center= -6.0D-01, -8.2D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.347082 1 C pz 99 -0.719830 4 H pz
40 -0.702624 2 C pz 11 0.671416 1 C px
120 -0.646697 5 Cl pz 17 -0.435628 1 C pz
131 0.437257 5 Cl d -1 53 -0.433335 2 C d 1
97 -0.360080 4 H px 12 0.358270 1 C py
Vector 76 Occ=0.000000D+00 E= 9.807393D-01
MO Center= -6.3D-01, -5.9D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.949844 5 Cl s 76 -2.935411 3 Cl s
37 -2.441545 2 C s 11 2.212784 1 C px
14 -2.011943 1 C s 16 -1.913318 1 C py
12 -1.473863 1 C py 10 1.386953 1 C s
60 1.374290 3 Cl s 42 1.324427 2 C px
Vector 77 Occ=0.000000D+00 E= 1.071435D+00
MO Center= 1.1D+00, -7.3D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.771661 3 Cl s 60 -4.839210 3 Cl s
37 4.204992 2 C s 14 -4.046958 1 C s
43 -2.919418 2 C py 41 -2.855181 2 C s
42 -2.781238 2 C px 59 2.538172 3 Cl s
16 2.442678 1 C py 44 2.170575 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.131076D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.293818 1 C d 0 99 -1.028515 4 H pz
40 0.897333 2 C pz 24 -0.864969 1 C d -1
23 -0.730965 1 C d -2 13 -0.716962 1 C pz
38 0.628700 2 C px 53 0.617716 2 C d 1
26 0.608215 1 C d 1 51 0.590744 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.133307D+00
MO Center= -1.1D+00, -2.5D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.922742 2 C s 11 -5.566093 1 C px
41 -4.859701 2 C s 105 -4.782733 5 Cl s
10 -4.378533 1 C s 121 4.269544 5 Cl s
15 2.829525 1 C px 38 -2.413034 2 C px
13 2.182832 1 C pz 104 2.092081 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.190259D+00
MO Center= 4.0D-01, -7.6D-01, 4.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.385542 1 C s 14 -9.424884 1 C s
37 -7.044793 2 C s 41 6.425080 2 C s
38 6.296762 2 C px 11 4.436832 1 C px
60 -4.255803 3 Cl s 40 -3.470183 2 C pz
42 -2.859014 2 C px 13 -2.398830 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.203659D+00
MO Center= 1.4D-01, -8.1D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.359170 2 C d 0 13 -0.904244 1 C pz
26 0.908400 1 C d 1 53 0.873754 2 C d 1
40 0.779929 2 C pz 24 0.730834 1 C d -1
27 -0.718223 1 C d 2 25 0.691507 1 C d 0
50 -0.652858 2 C d -2 11 -0.551408 1 C px
Vector 82 Occ=0.000000D+00 E= 1.244362D+00
MO Center= -2.8D-01, -8.1D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.582687 2 C s 14 7.732857 1 C s
10 -7.102614 1 C s 41 -5.883869 2 C s
92 -3.262828 4 H s 60 -2.987892 3 Cl s
12 -2.938355 1 C py 105 2.643162 5 Cl s
39 2.505049 2 C py 16 -2.275824 1 C py
Vector 83 Occ=0.000000D+00 E= 1.315676D+00
MO Center= -4.8D-01, -6.8D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.918191 5 Cl s 16 1.997035 1 C py
10 -1.908248 1 C s 37 -1.784899 2 C s
14 -1.771310 1 C s 121 -1.777167 5 Cl s
6 1.659763 1 C s 33 1.610735 2 C s
38 1.514744 2 C px 12 -1.411816 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427340D+00
MO Center= -5.5D-01, -9.9D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.849826 1 C s 91 -4.471295 4 H s
92 -2.619881 4 H s 121 2.360648 5 Cl s
14 -2.245939 1 C s 98 -1.947693 4 H py
27 -1.720344 1 C d 2 16 -1.574474 1 C py
11 -1.565890 1 C px 8 -1.407051 1 C py
Vector 85 Occ=0.000000D+00 E= 1.438293D+00
MO Center= -2.2D-01, -1.2D+00, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.792449 1 C s 41 7.555874 2 C s
14 -6.779797 1 C s 37 -6.771049 2 C s
38 2.803583 2 C px 121 2.580695 5 Cl s
91 -2.506958 4 H s 92 -2.465655 4 H s
16 -2.256454 1 C py 11 2.168809 1 C px
Vector 86 Occ=0.000000D+00 E= 1.670665D+00
MO Center= 2.5D-01, -9.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.562894 1 C s 41 -10.139349 2 C s
37 9.730027 2 C s 10 -5.294317 1 C s
42 3.518995 2 C px 60 -3.330123 3 Cl s
23 3.251195 1 C d -2 15 2.873068 1 C px
50 2.763612 2 C d -2 44 -2.070413 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141601D+00
MO Center= 4.9D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.501131 3 Cl pz 69 1.378252 3 Cl pz
117 -1.033817 5 Cl pz 114 0.974816 5 Cl pz
75 0.874333 3 Cl pz 70 -0.751640 3 Cl px
67 0.689428 3 Cl px 120 0.576268 5 Cl pz
63 -0.540137 3 Cl pz 115 -0.516791 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184327D+00
MO Center= 8.8D-01, 3.3D-01, -5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.594027 2 C s 14 -1.973196 1 C s
37 -1.740806 2 C s 71 -1.468220 3 Cl py
10 1.316048 1 C s 70 1.262043 3 Cl px
67 -1.200038 3 Cl px 68 1.201632 3 Cl py
38 0.911235 2 C px 73 -0.852314 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200327D+00
MO Center= -5.1D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.529920 5 Cl pz 114 -1.383910 5 Cl pz
72 -1.094972 3 Cl pz 69 0.962301 3 Cl pz
120 -0.928507 5 Cl pz 115 0.762467 5 Cl px
112 -0.689813 5 Cl px 75 0.670084 3 Cl pz
70 -0.544794 3 Cl px 108 0.538692 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.217896D+00
MO Center= -1.1D-01, 3.5D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.786872 1 C s 41 -1.545266 2 C s
76 -1.347614 3 Cl s 15 1.175584 1 C px
91 -1.119047 4 H s 115 -1.072585 5 Cl px
42 1.046647 2 C px 112 0.929327 5 Cl px
37 0.877420 2 C s 121 0.868352 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237246D+00
MO Center= 1.3D+00, 2.1D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.693072 3 Cl d -1 83 0.542934 3 Cl d 1
84 -0.478314 3 Cl d 2 86 -0.466355 3 Cl d -1
88 -0.356321 3 Cl d 1 89 0.316203 3 Cl d 2
117 -0.224976 5 Cl pz 127 -0.223951 5 Cl d 0
82 0.221031 3 Cl d 0 114 0.202334 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250293D+00
MO Center= 3.6D-02, 3.2D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.958140 5 Cl py 14 0.920204 1 C s
113 0.861174 5 Cl py 42 0.775604 2 C px
76 -0.757191 3 Cl s 41 -0.706840 2 C s
119 0.573155 5 Cl py 91 -0.560039 4 H s
70 -0.543655 3 Cl px 82 -0.461717 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275339D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.764459 5 Cl d 0 132 -0.506551 5 Cl d 0
125 -0.409032 5 Cl d -2 128 0.401703 5 Cl d 1
126 -0.364071 5 Cl d -1 130 0.271408 5 Cl d -2
133 -0.265382 5 Cl d 1 44 -0.246295 2 C pz
72 0.247092 3 Cl pz 131 0.242675 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.299349D+00
MO Center= -2.6D-01, 2.9D-01, 5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.172927 2 C s 14 -6.284676 1 C s
15 -1.583722 1 C px 42 -1.321449 2 C px
37 -1.244830 2 C s 71 -1.196231 3 Cl py
76 -1.035420 3 Cl s 17 0.935024 1 C pz
68 0.843452 3 Cl py 10 0.735252 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308523D+00
MO Center= -7.2D-01, 4.5D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.022651 5 Cl s 16 -1.567104 1 C py
14 -1.260511 1 C s 115 -1.054885 5 Cl px
116 0.886737 5 Cl py 112 0.864264 5 Cl px
93 -0.764398 4 H s 113 -0.703476 5 Cl py
71 0.650769 3 Cl py 76 0.634112 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366525D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.620429 3 Cl d 0 87 -0.547004 3 Cl d 0
126 -0.473575 5 Cl d -1 81 -0.385430 3 Cl d -1
131 0.381531 5 Cl d -1 80 -0.363194 3 Cl d -2
86 0.343050 3 Cl d -1 128 -0.342398 5 Cl d 1
85 0.321273 3 Cl d -2 129 0.310746 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414078D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642715 5 Cl d -1 131 -0.581595 5 Cl d -1
82 0.479171 3 Cl d 0 87 -0.474990 3 Cl d 0
128 0.401125 5 Cl d 1 129 -0.382587 5 Cl d 2
133 -0.368027 5 Cl d 1 134 0.348969 5 Cl d 2
13 -0.327670 1 C pz 40 0.315331 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.420208D+00
MO Center= 3.5D-01, 2.5D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.536944 3 Cl s 121 -3.120082 5 Cl s
16 2.537556 1 C py 43 -2.415217 2 C py
10 -2.345408 1 C s 37 2.118154 2 C s
42 -1.886371 2 C px 44 1.588439 2 C pz
15 -1.253271 1 C px 14 -1.231443 1 C s
Vector 99 Occ=0.000000D+00 E= 2.422407D+00
MO Center= 5.7D-01, 2.2D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.477649 2 C s 14 -4.253758 1 C s
76 -3.636735 3 Cl s 121 3.160856 5 Cl s
37 -2.642603 2 C s 16 -2.047075 1 C py
43 1.735317 2 C py 10 1.603854 1 C s
71 -1.081122 3 Cl py 23 -0.991083 1 C d -2
Vector 100 Occ=0.000000D+00 E= 2.449110D+00
MO Center= -7.6D-01, 2.3D-01, 3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.655484 1 C s 37 -3.463017 2 C s
11 1.848374 1 C px 38 1.715728 2 C px
14 -1.324481 1 C s 91 -1.319725 4 H s
16 0.942760 1 C py 13 -0.933472 1 C pz
76 0.935224 3 Cl s 92 0.794981 4 H s
Vector 101 Occ=0.000000D+00 E= 2.546412D+00
MO Center= -4.5D-01, -3.7D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.475362 1 C s 41 -4.143644 2 C s
91 2.263729 4 H s 12 1.905724 1 C py
37 1.614029 2 C s 60 -1.462829 3 Cl s
105 -1.424707 5 Cl s 121 -0.928066 5 Cl s
71 0.870621 3 Cl py 42 0.816448 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588242D+00
MO Center= 1.1D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.026212 2 C pz 9 0.886070 1 C pz
32 -0.842607 2 C pz 5 -0.735311 1 C pz
34 0.511311 2 C px 40 -0.502342 2 C pz
7 0.441212 1 C px 30 -0.420195 2 C px
3 -0.369046 1 C px 72 -0.346461 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.708937D+00
MO Center= 1.2D-01, -9.5D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.169924 1 C s 41 -7.959623 2 C s
10 -4.971223 1 C s 91 3.814554 4 H s
60 2.006304 3 Cl s 39 -1.729158 2 C py
38 -1.616875 2 C px 12 1.596498 1 C py
42 1.512286 2 C px 40 1.272423 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734169D+00
MO Center= -2.7D-01, -2.0D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.168646 1 C s 41 -6.764354 2 C s
10 -6.016234 1 C s 37 5.577659 2 C s
60 -3.474886 3 Cl s 105 2.956647 5 Cl s
42 2.020040 2 C px 116 -1.975051 5 Cl py
71 1.714839 3 Cl py 39 1.564648 2 C py
Vector 105 Occ=0.000000D+00 E= 2.760661D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.239730 1 C pz 36 -1.124000 2 C pz
5 -0.855569 1 C pz 32 0.754587 2 C pz
7 0.620109 1 C px 34 -0.561934 2 C px
17 0.503139 1 C pz 44 -0.484700 2 C pz
13 -0.482130 1 C pz 40 0.456828 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921871D+00
MO Center= -3.6D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.239008 2 C s 41 -4.891207 2 C s
14 3.669489 1 C s 10 -3.312186 1 C s
91 -1.777086 4 H s 11 -1.697523 1 C px
15 1.575989 1 C px 12 -1.545129 1 C py
60 -1.278600 3 Cl s 13 1.265729 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.973883D+00
MO Center= 1.0D-01, -8.6D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.557144 2 C s 14 -3.647774 1 C s
37 -2.477839 2 C s 10 2.135932 1 C s
15 -1.438899 1 C px 42 -1.172824 2 C px
60 0.995082 3 Cl s 11 0.948202 1 C px
35 -0.924593 2 C py 26 0.884012 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974319D+00
MO Center= 8.1D-02, -9.2D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.787382 2 C s 14 -0.630022 1 C s
20 -0.499420 1 C d 0 21 -0.457648 1 C d 1
37 -0.440313 2 C s 49 -0.442510 2 C d 2
47 0.420055 2 C d 0 48 0.399285 2 C d 1
10 0.378790 1 C s 52 -0.371912 2 C d 0
Vector 109 Occ=0.000000D+00 E= 3.101537D+00
MO Center= -9.1D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.389580 2 C s 14 4.956285 1 C s
37 3.733959 2 C s 10 -2.974185 1 C s
91 1.780905 4 H s 8 1.121566 1 C py
42 1.073782 2 C px 60 -1.019214 3 Cl s
15 0.939680 1 C px 11 -0.903979 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103373D+00
MO Center= 3.6D-02, -9.3D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.581190 1 C d -1 46 0.575574 2 C d -1
47 -0.447695 2 C d 0 45 0.367767 2 C d -2
24 -0.315236 1 C d -1 22 -0.308027 1 C d 2
52 0.309486 2 C d 0 21 0.304111 1 C d 1
51 -0.272706 2 C d -1 13 -0.225098 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.208983D+00
MO Center= -3.7D-01, -8.9D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.362076 2 C s 105 -2.047099 5 Cl s
11 -1.577184 1 C px 41 -1.536265 2 C s
8 1.516372 1 C py 116 1.278900 5 Cl py
14 1.199661 1 C s 7 -1.096965 1 C px
23 -1.060732 1 C d -2 115 -0.991895 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273872D+00
MO Center= 6.7D-02, -9.3D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.119781 3 Cl s 91 1.449810 4 H s
37 -1.426264 2 C s 10 -1.386315 1 C s
8 1.202461 1 C py 92 1.074569 4 H s
98 0.953951 4 H py 16 0.905182 1 C py
39 -0.908539 2 C py 70 -0.905232 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.288502D+00
MO Center= 1.1D-01, -7.9D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.896298 1 C s 14 -4.375174 1 C s
41 2.656033 2 C s 37 -2.490049 2 C s
91 -1.790928 4 H s 34 1.555133 2 C px
105 -1.486771 5 Cl s 38 1.050850 2 C px
42 -0.942686 2 C px 36 -0.895332 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.300541D+00
MO Center= -3.1D-02, -9.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.630494 2 C d -1 24 -0.623406 1 C d -1
19 0.613396 1 C d -1 51 0.553825 2 C d -1
13 -0.345564 1 C pz 40 0.346743 2 C pz
18 0.335054 1 C d -2 23 -0.318632 1 C d -2
50 0.319844 2 C d -2 52 -0.310546 2 C d 0
Vector 115 Occ=0.000000D+00 E= 3.360073D+00
MO Center= -4.1D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.030954 2 C s 10 -5.219795 1 C s
14 4.699865 1 C s 41 -4.285425 2 C s
38 -2.425620 2 C px 11 -1.918325 1 C px
42 1.469206 2 C px 7 -1.434774 1 C px
13 1.185996 1 C pz 40 1.060483 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.544793D+00
MO Center= 8.7D-03, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.830017 2 C pz 52 0.654791 2 C d 0
11 -0.632649 1 C px 47 -0.620986 2 C d 0
41 -0.578020 2 C s 27 -0.557519 1 C d 2
13 -0.543490 1 C pz 14 0.516484 1 C s
53 0.513422 2 C d 1 21 -0.489506 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.545306D+00
MO Center= -1.6D-01, -8.5D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.054523 2 C s 14 -4.513122 1 C s
38 2.758839 2 C px 37 -2.653636 2 C s
11 2.524794 1 C px 60 -2.442903 3 Cl s
10 2.394387 1 C s 91 2.218526 4 H s
7 2.024965 1 C px 27 1.741751 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.707679D+00
MO Center= -8.1D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.480646 2 C s 14 -2.721806 1 C s
23 -1.978904 1 C d -2 121 1.780918 5 Cl s
76 -1.520241 3 Cl s 50 -1.426878 2 C d -2
37 -1.251635 2 C s 16 -1.220242 1 C py
12 -1.156258 1 C py 39 1.129334 2 C py
Vector 119 Occ=0.000000D+00 E= 3.842544D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018109 4 H pz 99 -0.853839 4 H pz
94 0.509603 4 H px 97 -0.427531 4 H px
13 0.352637 1 C pz 19 0.319276 1 C d -1
20 -0.310186 1 C d 0 24 -0.302210 1 C d -1
25 0.299067 1 C d 0 95 0.273599 4 H py
Vector 120 Occ=0.000000D+00 E= 3.945878D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.430248 1 C s 37 -2.963232 2 C s
11 2.561981 1 C px 38 1.898054 2 C px
121 1.217612 5 Cl s 40 -1.076857 2 C pz
97 -1.067299 4 H px 13 -1.045107 1 C pz
94 1.041922 4 H px 12 -0.884084 1 C py
Vector 121 Occ=0.000000D+00 E= 4.350618D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.651935 1 C s 7 -1.364791 1 C px
91 -1.347107 4 H s 37 -1.319264 2 C s
34 -1.272740 2 C px 60 1.106462 3 Cl s
76 -1.079153 3 Cl s 121 0.985597 5 Cl s
92 -0.906093 4 H s 105 -0.897554 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.793393D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.966348 1 C s 41 1.629470 2 C s
92 -1.369798 4 H s 14 -1.333545 1 C s
16 -1.264957 1 C py 7 1.240462 1 C px
34 1.121880 2 C px 60 -1.033643 3 Cl s
8 0.966665 1 C py 121 0.956477 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.581573D+00
MO Center= 2.7D-01, 3.4D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.549118 1 C s 58 2.459773 3 Cl s
57 -2.056367 3 Cl s 103 2.043948 5 Cl s
76 -1.979503 3 Cl s 102 -1.713020 5 Cl s
59 -1.601872 3 Cl s 60 1.404806 3 Cl s
104 -1.332070 5 Cl s 121 -1.256323 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.681552D+00
MO Center= -3.1D-01, 3.7D-01, 5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.480173 5 Cl s 76 2.464055 3 Cl s
58 -2.078232 3 Cl s 121 -2.084026 5 Cl s
102 -2.062036 5 Cl s 57 1.722622 3 Cl s
104 -1.641056 5 Cl s 14 -1.426264 1 C s
59 1.376358 3 Cl s 105 1.345489 5 Cl s
Vector 125 Occ=0.000000D+00 E= 2.315820D+01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.686948 2 C s 28 -1.562361 2 C s
14 1.446816 1 C s 2 1.386177 1 C s
1 -1.284552 1 C s 41 -1.201511 2 C s
42 0.559454 2 C px 33 -0.532192 2 C s
91 0.529797 4 H s 37 0.465504 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376708D+01
MO Center= -8.8D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.736715 1 C s 1 -1.571826 1 C s
29 -1.428772 2 C s 28 1.292785 2 C s
6 -0.679393 1 C s 33 0.546698 2 C s
10 -0.498153 1 C s 34 -0.437498 2 C px
14 -0.406336 1 C s 7 -0.381390 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558063D+01
MO Center= -6.1D-03, 3.6D-01, -9.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.124903 3 Cl pz 63 2.104299 3 Cl pz
111 2.106906 5 Cl pz 108 2.085719 5 Cl pz
69 -1.494663 3 Cl pz 114 -1.477258 5 Cl pz
64 1.061899 3 Cl px 61 1.051604 3 Cl px
109 1.053181 5 Cl px 106 1.042592 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569098D+01
MO Center= 7.8D-01, 2.9D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.205097 3 Cl py 62 2.186224 3 Cl py
64 -1.985874 3 Cl px 61 -1.968489 3 Cl px
68 -1.569301 3 Cl py 67 1.405489 3 Cl px
109 1.154319 5 Cl px 106 1.143735 5 Cl px
110 1.023388 5 Cl py 107 1.014119 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569471D+01
MO Center= -2.8D-02, 3.6D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.149317 5 Cl pz 66 2.125752 3 Cl pz
108 -2.129985 5 Cl pz 63 2.107392 3 Cl pz
114 1.520706 5 Cl pz 69 -1.508878 3 Cl pz
109 -1.034130 5 Cl px 106 -1.024833 5 Cl px
64 1.006489 3 Cl px 61 0.997802 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584596D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.587394 1 C s 41 -2.349370 2 C s
109 -1.917111 5 Cl px 106 -1.902583 5 Cl px
110 -1.793795 5 Cl py 107 -1.780342 5 Cl py
111 1.440338 5 Cl pz 108 1.429461 5 Cl pz
112 1.372669 5 Cl px 65 1.313300 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664439D+01
MO Center= -3.8D-01, 3.6D-01, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.143062 5 Cl py 110 2.142802 5 Cl py
106 -1.727850 5 Cl px 109 -1.727895 5 Cl px
113 -1.642497 5 Cl py 62 1.387161 3 Cl py
65 1.386012 3 Cl py 61 1.343675 3 Cl px
64 1.343001 3 Cl px 112 1.321034 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718359D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.925777 2 C s 14 -2.577835 1 C s
37 -2.542990 2 C s 10 1.950820 1 C s
60 1.959996 3 Cl s 61 -1.772759 3 Cl px
64 -1.762995 3 Cl px 62 -1.746326 3 Cl py
65 -1.736548 3 Cl py 107 1.699504 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148793D+02
MO Center= 2.5D-01, 3.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.466867 3 Cl s 101 1.237159 5 Cl s
55 -1.178930 3 Cl s 57 -1.115035 3 Cl s
100 -0.994478 5 Cl s 102 -0.939212 5 Cl s
58 0.764264 3 Cl s 103 0.642126 5 Cl s
14 0.561293 1 C s 76 -0.444654 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149883D+02
MO Center= -2.9D-01, 3.8D-01, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.467479 5 Cl s 56 -1.238239 3 Cl s
100 -1.179061 5 Cl s 102 -1.118234 5 Cl s
55 0.994709 3 Cl s 57 0.944799 3 Cl s
103 0.770497 5 Cl s 58 -0.652785 3 Cl s
76 0.573438 3 Cl s 121 -0.484506 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007459D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007077D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.963124D+00
MO Center= 6.0D-01, -8.9D-01, -6.4D-02, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.561087 2 C s 29 0.460552 2 C s
1 0.051582 1 C s 2 0.042814 1 C s
14 -0.034095 1 C s 41 0.029061 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959194D+00
MO Center= -5.5D-01, -9.1D-01, 5.2D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560894 1 C s 2 0.460273 1 C s
28 -0.051816 2 C s 29 -0.042073 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237743D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610031 3 Cl s 57 0.496261 3 Cl s
56 -0.326373 3 Cl s 55 -0.121764 3 Cl s
59 0.062942 3 Cl s 76 0.051556 3 Cl s
14 -0.040690 1 C s 60 -0.029797 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.199908D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610103 5 Cl s 102 0.496229 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062915 5 Cl s 121 0.040084 5 Cl s
105 -0.029931 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064341D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.817632 3 Cl py 61 0.718471 3 Cl px
63 -0.576561 3 Cl pz 65 0.220595 3 Cl py
64 0.193838 3 Cl px 66 -0.155553 3 Cl pz
68 0.036268 3 Cl py 67 0.031857 3 Cl px
69 -0.025568 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053204D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.869742 3 Cl py 61 0.856813 3 Cl px
65 -0.234578 3 Cl py 64 0.231090 3 Cl px
63 -0.165674 3 Cl pz 66 -0.044683 3 Cl pz
68 -0.038262 3 Cl py 67 0.037666 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053090D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.076075 3 Cl pz 61 0.517090 3 Cl px
62 0.304427 3 Cl py 66 0.290222 3 Cl pz
64 0.139461 3 Cl px 65 0.082105 3 Cl py
69 0.047322 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026571D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.975977 5 Cl py 106 -0.743446 5 Cl px
110 0.263311 5 Cl py 109 -0.200578 5 Cl px
108 0.109275 5 Cl pz 113 0.043343 5 Cl py
112 -0.033009 5 Cl px 111 0.029483 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015738D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071284 5 Cl pz 106 0.535871 5 Cl px
107 0.288250 5 Cl py 111 0.288929 5 Cl pz
109 0.144526 5 Cl px 110 0.077742 5 Cl py
114 0.047169 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.014989D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.823284 5 Cl px 107 0.694140 5 Cl py
108 -0.598590 5 Cl pz 109 0.222043 5 Cl px
110 0.187210 5 Cl py 111 -0.161441 5 Cl pz
112 0.036214 5 Cl px 113 0.030542 5 Cl py
114 -0.026333 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.429486D-01
MO Center= 9.8D-01, -1.1D-01, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.495306 3 Cl s 60 0.450128 3 Cl s
58 -0.327196 3 Cl s 14 0.274553 1 C s
33 0.227425 2 C s 76 -0.206713 3 Cl s
57 -0.177115 3 Cl s 104 0.141045 5 Cl s
6 0.135061 1 C s 105 0.125749 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.973463D-01
MO Center= -8.8D-01, 6.3D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483011 5 Cl s 105 0.445236 5 Cl s
103 -0.320362 5 Cl s 59 -0.237763 3 Cl s
6 0.225881 1 C s 60 -0.208450 3 Cl s
102 -0.174042 5 Cl s 58 0.155077 3 Cl s
121 -0.147997 5 Cl s 41 0.146408 2 C s
Vector 15 Occ=1.000000D+00 E=-6.726157D-01
MO Center= -2.9D-01, -5.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.320209 1 C s 104 -0.321804 5 Cl s
105 -0.318655 5 Cl s 33 0.275377 2 C s
103 0.208110 5 Cl s 59 -0.197482 3 Cl s
60 -0.196140 3 Cl s 10 0.192331 1 C s
37 0.144755 2 C s 58 0.126242 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.168525D-01
MO Center= 2.5D-01, -4.3D-01, -6.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.273812 3 Cl s 41 -0.270546 2 C s
33 0.260652 2 C s 14 0.236087 1 C s
59 -0.220093 3 Cl s 37 0.218677 2 C s
6 -0.197736 1 C s 10 -0.172100 1 C s
91 -0.167504 4 H s 71 -0.160932 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.436779D-01
MO Center= 2.9D-01, -3.3D-01, -5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.250370 3 Cl py 7 0.195453 1 C px
34 -0.188077 2 C px 60 0.171560 3 Cl s
116 0.169822 5 Cl py 62 -0.166550 3 Cl py
70 0.140995 3 Cl px 3 0.138653 1 C px
72 -0.137132 3 Cl pz 30 -0.130491 2 C px
Vector 18 Occ=1.000000D+00 E=-4.218740D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.287790 2 C s 115 0.261758 5 Cl px
8 0.241877 1 C py 14 -0.235700 1 C s
116 -0.234523 5 Cl py 105 -0.196132 5 Cl s
106 -0.170168 5 Cl px 4 0.160626 1 C py
107 0.153414 5 Cl py 37 -0.146737 2 C s
Vector 19 Occ=1.000000D+00 E=-3.672310D-01
MO Center= 6.9D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.352370 3 Cl pz 63 -0.217055 3 Cl pz
75 0.181504 3 Cl pz 70 0.175494 3 Cl px
36 0.168755 2 C pz 69 0.159532 3 Cl pz
117 0.150127 5 Cl pz 9 0.138611 1 C pz
61 -0.108143 3 Cl px 32 0.107102 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.372004D-01
MO Center= 1.3D+00, -6.7D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484778 1 C s 41 -0.471950 2 C s
70 0.405183 3 Cl px 71 -0.313020 3 Cl py
61 -0.249431 3 Cl px 73 0.229402 3 Cl px
62 0.195486 3 Cl py 67 0.186348 3 Cl px
74 -0.184277 3 Cl py 37 0.182750 2 C s
Vector 21 Occ=1.000000D+00 E=-3.204597D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371911 5 Cl pz 72 -0.274294 3 Cl pz
108 -0.229703 5 Cl pz 120 0.212497 5 Cl pz
115 0.186231 5 Cl px 63 0.169226 3 Cl pz
114 0.169576 5 Cl pz 75 -0.160109 3 Cl pz
70 -0.136129 3 Cl px 9 0.128852 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.852792D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.487057 2 C s 14 0.467967 1 C s
115 0.356801 5 Cl px 116 0.330607 5 Cl py
117 -0.267647 5 Cl pz 118 0.232573 5 Cl px
106 -0.219142 5 Cl px 119 0.210219 5 Cl py
107 -0.206341 5 Cl py 120 -0.173025 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.323188D-01
MO Center= -2.4D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291687 5 Cl pz 72 0.219449 3 Cl pz
9 -0.209402 1 C pz 120 0.207339 5 Cl pz
36 -0.190933 2 C pz 13 -0.178559 1 C pz
108 -0.176428 5 Cl pz 40 -0.160945 2 C pz
75 0.159700 3 Cl pz 115 0.146149 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.626293D-01
MO Center= 5.5D-01, -7.1D-01, -8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.359755 2 C s 76 -0.325311 3 Cl s
121 0.315285 5 Cl s 35 -0.261630 2 C py
71 0.258615 3 Cl py 16 -0.255210 1 C py
39 -0.251314 2 C py 74 0.222807 3 Cl py
42 0.202508 2 C px 38 0.191716 2 C px
Vector 25 Occ=0.000000D+00 E=-4.544205D-02
MO Center= 1.1D-01, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.474963 1 C pz 44 -0.470174 2 C pz
40 -0.421512 2 C pz 13 0.382350 1 C pz
36 -0.276175 2 C pz 9 0.249259 1 C pz
15 0.233547 1 C px 42 -0.230405 2 C px
38 -0.209016 2 C px 11 0.189435 1 C px
Vector 26 Occ=0.000000D+00 E=-3.021776D-02
MO Center= 4.1D-01, 2.1D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.391437 2 C s 76 -1.954322 3 Cl s
121 -1.146404 5 Cl s 14 0.748270 1 C s
37 0.592335 2 C s 78 0.590398 3 Cl py
16 0.514767 1 C py 77 0.504869 3 Cl px
42 0.485820 2 C px 43 0.487316 2 C py
Vector 27 Occ=0.000000D+00 E=-1.057176D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.539893 4 H s 14 -1.700516 1 C s
10 -0.771066 1 C s 15 0.749999 1 C px
121 0.644094 5 Cl s 16 0.599951 1 C py
92 0.576876 4 H s 17 -0.536843 1 C pz
76 -0.493920 3 Cl s 123 -0.367973 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.339445D-03
MO Center= -6.9D-02, 2.1D-01, -2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.883433 1 C s 41 -7.827108 2 C s
121 -3.111756 5 Cl s 16 2.285060 1 C py
76 1.823041 3 Cl s 42 1.559045 2 C px
43 -1.245639 2 C py 93 1.232819 4 H s
17 -1.050614 1 C pz 123 1.028362 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.395895D-02
MO Center= 1.0D+00, -4.9D-03, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.687218 1 C s 76 -4.381095 3 Cl s
42 2.863376 2 C px 121 2.485707 5 Cl s
43 2.391577 2 C py 16 -2.286287 1 C py
44 -2.072236 2 C pz 93 -1.685012 4 H s
15 1.576389 1 C px 78 1.219820 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.900226D-02
MO Center= -1.3D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.442522 2 C s 14 -8.086142 1 C s
15 -3.997676 1 C px 42 -2.838987 2 C px
17 1.936489 1 C pz 93 -1.496851 4 H s
121 -1.385583 5 Cl s 44 1.371570 2 C pz
123 0.902505 5 Cl py 119 -0.403496 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.834342D-02
MO Center= 7.5D-02, -2.5D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.537635 3 Cl pz 17 0.429878 1 C pz
124 0.362237 5 Cl pz 77 0.271062 3 Cl px
75 -0.260961 3 Cl pz 120 -0.232910 5 Cl pz
15 0.212441 1 C px 122 0.182140 5 Cl px
13 -0.158841 1 C pz 78 0.145459 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.465590D-02
MO Center= -1.5D-01, 1.1D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.771899 2 C s 14 -2.153584 1 C s
121 -1.686825 5 Cl s 16 1.612318 1 C py
42 -1.393688 2 C px 15 -1.272814 1 C px
78 -0.997581 3 Cl py 122 -0.844956 5 Cl px
77 0.781227 3 Cl px 44 0.722876 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.878676D-02
MO Center= 4.1D-01, -8.1D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093699 3 Cl pz 17 -0.775531 1 C pz
77 0.543440 3 Cl px 124 -0.503488 5 Cl pz
75 -0.389424 3 Cl pz 15 -0.376407 1 C px
78 0.292444 3 Cl py 44 0.264408 2 C pz
120 0.260964 5 Cl pz 122 -0.251944 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.988759D-02
MO Center= -1.3D-01, 8.7D-02, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.488099 1 C s 76 -2.370158 3 Cl s
93 -1.886027 4 H s 43 1.423644 2 C py
42 1.207996 2 C px 16 -1.148320 1 C py
44 -0.987748 2 C pz 92 -0.856896 4 H s
41 -0.773902 2 C s 122 0.607103 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.930925D-02
MO Center= -6.4D-01, -1.8D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.472541 2 C s 14 -11.738136 1 C s
76 -4.571472 3 Cl s 43 2.966805 2 C py
15 -1.757757 1 C px 16 -1.619162 1 C py
17 1.320666 1 C pz 93 1.286068 4 H s
10 1.231432 1 C s 123 -1.220818 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.185770D-02
MO Center= -7.6D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.476951 5 Cl pz 17 -0.984317 1 C pz
122 0.734073 5 Cl px 44 -0.728392 2 C pz
79 0.725419 3 Cl pz 15 -0.476922 1 C px
120 -0.417263 5 Cl pz 123 0.387454 5 Cl py
77 0.365264 3 Cl px 42 -0.346259 2 C px
Vector 37 Occ=0.000000D+00 E= 1.009716D-01
MO Center= -5.0D-02, -9.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.626888 1 C s 41 -11.514106 2 C s
15 4.580615 1 C px 16 4.025063 1 C py
121 -3.879185 5 Cl s 93 3.855657 4 H s
17 -3.365134 1 C pz 122 -1.514725 5 Cl px
43 -0.994430 2 C py 77 0.913484 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.133228D-01
MO Center= -8.6D-01, -1.3D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.977712 1 C s 121 4.837721 5 Cl s
16 -4.144332 1 C py 41 -3.993814 2 C s
15 3.893755 1 C px 76 -3.280537 3 Cl s
42 3.174405 2 C px 93 -3.050609 4 H s
43 2.451942 2 C py 44 -2.243522 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.192702D-01
MO Center= 5.0D-01, -1.2D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.660658 2 C s 14 -12.772406 1 C s
16 -7.015764 1 C py 43 5.900091 2 C py
76 -5.171306 3 Cl s 93 -3.990025 4 H s
121 3.902058 5 Cl s 42 -3.486064 2 C px
17 2.954550 1 C pz 15 -2.148164 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355121D-01
MO Center= 2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.853325 2 C pz 17 -3.433386 1 C pz
42 1.914808 2 C px 79 -1.845457 3 Cl pz
15 -1.693801 1 C px 124 1.352983 5 Cl pz
43 1.026255 2 C py 77 -0.922810 3 Cl px
16 -0.898101 1 C py 122 0.673584 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.389821D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.773177 4 H s 41 -6.083794 2 C s
15 4.385431 1 C px 14 -3.014857 1 C s
17 -2.755395 1 C pz 16 2.124917 1 C py
92 1.322827 4 H s 43 1.156903 2 C py
121 1.126181 5 Cl s 37 0.936945 2 C s
Vector 42 Occ=0.000000D+00 E= 1.602827D-01
MO Center= 3.5D-01, -5.2D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.452961 1 C s 76 -15.003525 3 Cl s
41 -13.287510 2 C s 42 12.277813 2 C px
44 -7.560390 2 C pz 121 -7.134037 5 Cl s
43 5.364691 2 C py 15 3.699662 1 C px
78 3.211164 3 Cl py 123 2.258657 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.748703D-01
MO Center= 1.3D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.216581 2 C s 14 63.252427 1 C s
15 16.708587 1 C px 42 16.016073 2 C px
17 -8.516619 1 C pz 44 -8.078592 2 C pz
76 2.718853 3 Cl s 77 -1.961388 3 Cl px
93 1.466752 4 H s 122 -1.075702 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.153692D-01
MO Center= 1.3D-01, -6.9D-02, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.251749 3 Cl s 121 -21.621244 5 Cl s
41 -16.060902 2 C s 43 -14.295250 2 C py
16 13.542560 1 C py 42 -9.261552 2 C px
44 8.451141 2 C pz 14 8.241884 1 C s
15 -8.077963 1 C px 123 4.794570 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.259709D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.367436 1 C s 41 -25.319159 2 C s
121 12.943121 5 Cl s 16 -12.691977 1 C py
42 9.622148 2 C px 15 8.765689 1 C px
44 -6.520682 2 C pz 43 6.336634 2 C py
93 -5.800834 4 H s 92 -4.807181 4 H s
Vector 46 Occ=0.000000D+00 E= 2.811661D-01
MO Center= -2.2D-01, -3.9D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.275829 2 C s 14 32.586703 1 C s
15 8.931817 1 C px 42 7.605476 2 C px
17 -5.951454 1 C pz 16 5.507183 1 C py
10 -5.457935 1 C s 121 -4.609072 5 Cl s
37 4.461539 2 C s 93 3.695222 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351083D-01
MO Center= 8.1D-02, 1.4D-02, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.316860 3 Cl d 0 88 0.301182 3 Cl d 1
133 -0.254889 5 Cl d 1 75 -0.215797 3 Cl pz
131 -0.216266 5 Cl d -1 134 0.208907 5 Cl d 2
89 -0.201574 3 Cl d 2 51 0.197748 2 C d -1
24 0.190486 1 C d -1 132 -0.181542 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.383595D-01
MO Center= 3.6D-01, -6.7D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.152988 1 C s 41 -6.423775 2 C s
42 4.783873 2 C px 76 -3.859252 3 Cl s
16 -3.562545 1 C py 44 -3.054871 2 C pz
93 -3.037007 4 H s 43 2.464786 2 C py
92 -2.004572 4 H s 78 1.384803 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.591425D-01
MO Center= 7.6D-01, 2.1D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.536615 3 Cl d -1 79 -0.492272 3 Cl pz
75 0.453106 3 Cl pz 44 0.334793 2 C pz
124 -0.290859 5 Cl pz 120 0.282920 5 Cl pz
131 0.259039 5 Cl d -1 89 -0.247999 3 Cl d 2
77 -0.243908 3 Cl px 73 0.227780 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.652690D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.266354 2 C s 14 4.834958 1 C s
42 2.226476 2 C px 16 1.365904 1 C py
77 -1.286282 3 Cl px 73 1.096738 3 Cl px
118 -1.087382 5 Cl px 37 1.021178 2 C s
119 1.014510 5 Cl py 121 -0.977756 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793149D-01
MO Center= 5.4D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.749024 2 C s 76 -5.045165 3 Cl s
14 -3.462168 1 C s 43 2.326610 2 C py
92 1.346701 4 H s 74 1.267980 3 Cl py
15 0.977394 1 C px 93 0.926381 4 H s
123 -0.864256 5 Cl py 44 -0.812776 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.868407D-01
MO Center= 7.3D-03, 2.0D-01, -5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.836034 3 Cl pz 79 -0.669764 3 Cl pz
73 0.409541 3 Cl px 132 -0.378920 5 Cl d 0
77 -0.330045 3 Cl px 72 -0.326761 3 Cl pz
120 -0.312839 5 Cl pz 133 -0.312622 5 Cl d 1
87 -0.298045 3 Cl d 0 88 -0.285946 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.906823D-01
MO Center= -1.8D-01, 2.8D-01, 1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.669592 1 C s 41 -8.474123 2 C s
76 4.134096 3 Cl s 121 -3.975613 5 Cl s
16 2.433791 1 C py 43 -2.373062 2 C py
37 1.621976 2 C s 119 1.284108 5 Cl py
11 -1.265629 1 C px 78 -1.132830 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.036839D-01
MO Center= -4.1D-01, 3.9D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.995794 3 Cl pz 79 -0.931316 3 Cl pz
44 0.796074 2 C pz 17 -0.754495 1 C pz
124 0.502547 5 Cl pz 73 0.497620 3 Cl px
77 -0.466073 3 Cl px 42 0.417739 2 C px
131 -0.408758 5 Cl d -1 72 -0.396945 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.110108D-01
MO Center= -5.2D-01, 3.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.783698 3 Cl s 10 3.639966 1 C s
37 -2.643049 2 C s 42 -2.312147 2 C px
14 -2.175304 1 C s 15 -2.074525 1 C px
41 2.044793 2 C s 119 2.044452 5 Cl py
121 -1.743190 5 Cl s 92 -1.647244 4 H s
Vector 56 Occ=0.000000D+00 E= 4.210429D-01
MO Center= -4.0D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.463343 5 Cl pz 124 -0.989781 5 Cl pz
75 0.956541 3 Cl pz 118 0.716256 5 Cl px
117 -0.668548 5 Cl pz 73 0.487766 3 Cl px
122 -0.485901 5 Cl px 72 -0.479336 3 Cl pz
79 -0.455671 3 Cl pz 119 0.392941 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.217525D-01
MO Center= -4.8D-01, -1.1D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.765116 1 C s 37 1.633380 2 C s
118 -1.173980 5 Cl px 73 1.160641 3 Cl px
92 -0.993822 4 H s 76 -0.943866 3 Cl s
11 -0.889616 1 C px 10 -0.745005 1 C s
15 0.675757 1 C px 120 0.648936 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.588259D-01
MO Center= 7.9D-02, -2.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.435729 2 C s 76 -6.177268 3 Cl s
16 -4.017824 1 C py 14 -3.050820 1 C s
43 3.061850 2 C py 37 2.548542 2 C s
93 -2.385062 4 H s 121 1.942577 5 Cl s
74 1.871180 3 Cl py 17 1.660653 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.667621D-01
MO Center= -1.2D-01, 1.3D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.253201 5 Cl pz 75 -1.072338 3 Cl pz
124 -0.821311 5 Cl pz 79 0.624665 3 Cl pz
118 0.626608 5 Cl px 117 -0.578298 5 Cl pz
73 -0.535657 3 Cl px 72 0.481064 3 Cl pz
122 -0.409371 5 Cl px 119 0.335802 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.931937D-01
MO Center= -1.2D-01, 2.2D-01, 7.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.791883 1 C s 41 -7.729485 2 C s
76 -7.745073 3 Cl s 42 6.046931 2 C px
16 -4.569638 1 C py 121 4.221484 5 Cl s
15 4.143527 1 C px 44 -3.985973 2 C pz
43 3.585387 2 C py 93 -2.242086 4 H s
Vector 61 Occ=0.000000D+00 E= 4.995151D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.148630 1 C pz 17 -0.969573 1 C pz
124 0.635340 5 Cl pz 11 0.582008 1 C px
9 -0.576446 1 C pz 15 -0.518391 1 C px
120 -0.514673 5 Cl pz 75 -0.475112 3 Cl pz
79 0.392317 3 Cl pz 40 0.376581 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.107480D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.524801 1 C py 121 -8.385376 5 Cl s
14 -7.403441 1 C s 76 6.143932 3 Cl s
43 -5.521454 2 C py 92 5.490273 4 H s
42 -3.854119 2 C px 93 3.833781 4 H s
44 3.409991 2 C pz 41 2.703318 2 C s
Vector 63 Occ=0.000000D+00 E= 5.641840D-01
MO Center= 4.1D-01, -7.4D-01, -6.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.458598 3 Cl s 14 -7.257373 1 C s
10 -6.238833 1 C s 38 -5.624799 2 C px
37 5.220153 2 C s 11 -5.110638 1 C px
42 -4.414969 2 C px 43 -3.243370 2 C py
41 3.151768 2 C s 44 3.075516 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.835059D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.844755 2 C pz 44 -1.742579 2 C pz
17 1.250324 1 C pz 79 0.978780 3 Cl pz
38 0.915034 2 C px 42 -0.917027 2 C px
75 -0.883716 3 Cl pz 13 -0.868380 1 C pz
15 0.632099 1 C px 36 -0.634451 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.850455D-01
MO Center= 4.8D-01, -1.0D+00, 2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.634465 2 C s 14 -9.592590 1 C s
76 -8.160572 3 Cl s 121 8.086973 5 Cl s
16 -5.393789 1 C py 43 3.285388 2 C py
12 -2.959991 1 C py 39 2.449983 2 C py
92 -2.297055 4 H s 93 -2.017334 4 H s
Vector 66 Occ=0.000000D+00 E= 5.980524D-01
MO Center= -5.9D-01, -1.1D+00, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.400402 1 C s 41 -4.102800 2 C s
14 3.818329 1 C s 76 -2.763172 3 Cl s
92 -2.670802 4 H s 42 2.655915 2 C px
37 1.892513 2 C s 93 1.882614 4 H s
43 1.817821 2 C py 44 -1.817396 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.494499D-01
MO Center= -1.6D-01, -5.7D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.370464 1 C pz 41 0.922702 2 C s
40 -0.883522 2 C pz 11 0.837054 1 C px
17 -0.794775 1 C pz 120 -0.756319 5 Cl pz
44 0.685513 2 C pz 14 -0.668208 1 C s
124 0.524732 5 Cl pz 15 -0.512519 1 C px
Vector 68 Occ=0.000000D+00 E= 6.507018D-01
MO Center= 1.2D-01, -3.3D-01, 3.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.407695 2 C s 14 -5.243096 1 C s
76 -4.331940 3 Cl s 121 2.889023 5 Cl s
10 2.744695 1 C s 38 2.189876 2 C px
16 -2.155112 1 C py 43 1.805772 2 C py
37 -1.308932 2 C s 40 -1.290626 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.964108D-01
MO Center= -8.9D-01, -2.7D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.504452 5 Cl s 16 -5.371369 1 C py
76 -4.745773 3 Cl s 15 3.948919 1 C px
43 3.569784 2 C py 10 2.877946 1 C s
42 2.460506 2 C px 41 -2.321849 2 C s
44 -2.190037 2 C pz 92 -1.973411 4 H s
Vector 70 Occ=0.000000D+00 E= 7.360142D-01
MO Center= 1.7D-01, -5.5D-01, 6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.510494 2 C s 14 -9.647249 1 C s
76 -9.353766 3 Cl s 43 3.311366 2 C py
121 3.287691 5 Cl s 12 -2.395251 1 C py
91 -1.977164 4 H s 10 1.658353 1 C s
77 1.480303 3 Cl px 16 -1.353118 1 C py
Vector 71 Occ=0.000000D+00 E= 7.598933D-01
MO Center= 1.9D-01, -5.1D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.899219 1 C s 41 -14.984841 2 C s
10 -8.859245 1 C s 37 8.758248 2 C s
42 6.682477 2 C px 76 -5.296401 3 Cl s
15 4.963017 1 C px 38 -4.584705 2 C px
44 -3.973574 2 C pz 11 -3.587307 1 C px
Vector 72 Occ=0.000000D+00 E= 7.971333D-01
MO Center= 5.3D-02, -6.8D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.658715 2 C s 14 -18.582591 1 C s
10 8.130301 1 C s 15 -6.440092 1 C px
37 -5.955509 2 C s 42 -5.677160 2 C px
121 -3.842605 5 Cl s 44 3.203573 2 C pz
17 2.820704 1 C pz 38 2.652040 2 C px
Vector 73 Occ=0.000000D+00 E= 8.346375D-01
MO Center= -1.3D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.021529 1 C s 41 -18.735888 2 C s
37 10.113091 2 C s 10 -7.588059 1 C s
42 4.718448 2 C px 15 4.340901 1 C px
11 -3.733228 1 C px 121 -2.959829 5 Cl s
17 -2.893827 1 C pz 38 -2.672893 2 C px
Vector 74 Occ=0.000000D+00 E= 8.496522D-01
MO Center= 1.4D-01, -8.1D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.175923 2 C pz 13 -0.765023 1 C pz
75 -0.748983 3 Cl pz 99 0.612473 4 H pz
38 0.527652 2 C px 44 -0.514234 2 C pz
11 -0.472334 1 C px 24 0.441990 1 C d -1
87 -0.436682 3 Cl d 0 79 0.434269 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.899586D-01
MO Center= -5.7D-01, -8.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.314425 1 C pz 99 -0.767861 4 H pz
40 -0.694580 2 C pz 11 0.656437 1 C px
120 -0.611418 5 Cl pz 53 -0.419641 2 C d 1
131 0.420156 5 Cl d -1 17 -0.408574 1 C pz
97 -0.384168 4 H px 12 0.351158 1 C py
Vector 76 Occ=0.000000D+00 E= 9.911187D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.888705 5 Cl s 76 -3.332715 3 Cl s
37 -2.916251 2 C s 11 2.390554 1 C px
14 -2.115117 1 C s 10 1.976436 1 C s
16 -1.965911 1 C py 60 1.495687 3 Cl s
43 1.376028 2 C py 42 1.360405 2 C px
Vector 77 Occ=0.000000D+00 E= 1.081701D+00
MO Center= 1.1D+00, -4.3D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.551085 3 Cl s 60 -4.981819 3 Cl s
14 -4.873249 1 C s 37 3.780079 2 C s
42 -2.900753 2 C px 43 -2.809997 2 C py
59 2.549252 3 Cl s 16 2.259001 1 C py
44 2.201287 2 C pz 41 -2.108864 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138572D+00
MO Center= -1.0D+00, -3.3D-01, 5.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.336729 2 C s 11 -5.058873 1 C px
105 -4.541920 5 Cl s 41 -4.459036 2 C s
10 -3.976893 1 C s 121 3.979500 5 Cl s
15 2.547252 1 C px 38 -2.557383 2 C px
13 2.276254 1 C pz 12 2.062981 1 C py
Vector 79 Occ=0.000000D+00 E= 1.138974D+00
MO Center= -4.5D-01, -8.3D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.656126 2 C s 11 2.440153 1 C px
105 1.895084 5 Cl s 41 1.853108 2 C s
10 1.675985 1 C s 121 -1.660014 5 Cl s
40 -1.416558 2 C pz 15 -1.289141 1 C px
25 -1.192209 1 C d 0 99 1.021871 4 H pz
Vector 80 Occ=0.000000D+00 E= 1.205393D+00
MO Center= 3.7D-01, -8.0D-01, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.137143 1 C s 14 -9.100233 1 C s
37 -6.781874 2 C s 41 6.470737 2 C s
38 6.080133 2 C px 11 4.240925 1 C px
60 -4.142099 3 Cl s 40 -3.367501 2 C pz
42 -2.742620 2 C px 13 -2.310949 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.213810D+00
MO Center= 1.8D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.369052 2 C d 0 26 0.897768 1 C d 1
13 -0.882770 1 C pz 53 0.884775 2 C d 1
40 0.824504 2 C pz 24 0.709983 1 C d -1
25 0.707998 1 C d 0 27 -0.708881 1 C d 2
50 -0.670064 2 C d -2 11 -0.607034 1 C px
Vector 82 Occ=0.000000D+00 E= 1.255923D+00
MO Center= -3.3D-01, -8.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.006980 2 C s 14 8.430468 1 C s
10 -7.752431 1 C s 41 -6.599934 2 C s
92 -3.253546 4 H s 12 -3.070338 1 C py
105 2.778904 5 Cl s 60 -2.757337 3 Cl s
38 -2.469645 2 C px 39 2.401984 2 C py
Vector 83 Occ=0.000000D+00 E= 1.330154D+00
MO Center= -4.6D-01, -7.2D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548415 1 C s 105 -2.500374 5 Cl s
37 2.150684 2 C s 16 -2.108217 1 C py
33 -1.761299 2 C s 121 1.750937 5 Cl s
38 -1.580263 2 C px 6 -1.487723 1 C s
42 1.493607 2 C px 92 -1.473808 4 H s
Vector 84 Occ=0.000000D+00 E= 1.433345D+00
MO Center= -7.0D-01, -1.2D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.886315 1 C s 91 -5.075661 4 H s
14 -4.917383 1 C s 92 -3.260008 4 H s
41 3.208910 2 C s 37 -3.095057 2 C s
121 3.091250 5 Cl s 98 -2.444252 4 H py
16 -2.224199 1 C py 12 -1.750102 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452095D+00
MO Center= 4.8D-02, -1.0D+00, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.827546 2 C s 10 6.325978 1 C s
37 -6.103425 2 C s 14 -5.448555 1 C s
38 2.912649 2 C px 11 2.536952 1 C px
6 1.754897 1 C s 76 -1.686903 3 Cl s
40 -1.591402 2 C pz 121 1.538891 5 Cl s
Vector 86 Occ=0.000000D+00 E= 1.693780D+00
MO Center= 2.8D-01, -9.1D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.090607 1 C s 41 -9.723215 2 C s
37 9.409707 2 C s 10 -4.924659 1 C s
42 3.378533 2 C px 60 -3.346200 3 Cl s
23 3.238247 1 C d -2 50 2.800873 2 C d -2
15 2.765810 1 C px 91 -2.117366 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143627D+00
MO Center= 4.3D-01, 3.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.482223 3 Cl pz 69 1.361602 3 Cl pz
117 -1.060540 5 Cl pz 114 0.998979 5 Cl pz
75 0.862469 3 Cl pz 70 -0.741839 3 Cl px
67 0.680665 3 Cl px 120 0.592465 5 Cl pz
63 -0.533643 3 Cl pz 115 -0.530400 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.192283D+00
MO Center= 7.0D-01, 3.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.146099 2 C s 14 -1.564685 1 C s
37 -1.569532 2 C s 71 -1.374070 3 Cl py
70 1.244851 3 Cl px 10 1.219904 1 C s
67 -1.173513 3 Cl px 68 1.136576 3 Cl py
38 0.880918 2 C px 73 -0.818738 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.201954D+00
MO Center= -4.8D-01, 4.5D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.516325 5 Cl pz 114 -1.370857 5 Cl pz
72 -1.124124 3 Cl pz 69 0.988260 3 Cl pz
120 -0.922469 5 Cl pz 115 0.754715 5 Cl px
75 0.685790 3 Cl pz 112 -0.682401 5 Cl px
70 -0.558004 3 Cl px 108 0.533467 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.222890D+00
MO Center= -1.1D-01, 3.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.773975 1 C s 41 -1.551107 2 C s
76 -1.427323 3 Cl s 91 -1.217899 4 H s
15 1.192123 1 C px 42 1.109338 2 C px
115 -1.025218 5 Cl px 37 0.930045 2 C s
116 -0.894450 5 Cl py 112 0.889456 5 Cl px
Vector 91 Occ=0.000000D+00 E= 2.243201D+00
MO Center= 1.2D+00, 2.2D-01, -6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.681475 3 Cl d -1 83 0.541381 3 Cl d 1
84 -0.474975 3 Cl d 2 86 -0.455182 3 Cl d -1
88 -0.357223 3 Cl d 1 89 0.314541 3 Cl d 2
127 -0.254662 5 Cl d 0 82 0.226202 3 Cl d 0
117 -0.186927 5 Cl pz 114 0.168303 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254211D+00
MO Center= 1.4D-01, 3.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.894614 5 Cl py 113 -0.806106 5 Cl py
14 -0.703076 1 C s 42 -0.684500 2 C px
76 0.672560 3 Cl s 119 -0.532981 5 Cl py
70 0.496118 3 Cl px 41 0.491959 2 C s
82 0.484108 3 Cl d 0 91 0.465668 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276694D+00
MO Center= -1.2D+00, 4.1D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.754318 5 Cl d 0 132 -0.500251 5 Cl d 0
125 -0.406038 5 Cl d -2 128 0.393009 5 Cl d 1
126 -0.366162 5 Cl d -1 130 0.270271 5 Cl d -2
133 -0.258927 5 Cl d 1 72 0.249064 3 Cl pz
44 -0.247702 2 C pz 131 0.245969 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303574D+00
MO Center= -6.5D-01, 3.1D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.944667 2 C s 14 6.402015 1 C s
15 1.516084 1 C px 42 1.383922 2 C px
37 1.086245 2 C s 71 1.016490 3 Cl py
17 -0.994653 1 C pz 16 0.876774 1 C py
116 -0.821695 5 Cl py 10 -0.790908 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313499D+00
MO Center= -2.8D-01, 4.2D-01, 2.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.882256 5 Cl s 41 1.775560 2 C s
16 1.381014 1 C py 115 1.166145 5 Cl px
71 -0.977739 3 Cl py 112 -0.975817 5 Cl px
76 -0.864284 3 Cl s 37 -0.756665 2 C s
116 -0.694590 5 Cl py 93 0.686500 4 H s
Vector 96 Occ=0.000000D+00 E= 2.369267D+00
MO Center= 3.8D-01, 2.9D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.623211 3 Cl d 0 87 -0.551241 3 Cl d 0
126 -0.462533 5 Cl d -1 81 -0.399018 3 Cl d -1
131 0.371626 5 Cl d -1 80 -0.369040 3 Cl d -2
86 0.353408 3 Cl d -1 128 -0.339209 5 Cl d 1
85 0.326523 3 Cl d -2 129 0.306628 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417344D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647704 5 Cl d -1 131 -0.585758 5 Cl d -1
82 0.470154 3 Cl d 0 87 -0.467934 3 Cl d 0
128 0.408098 5 Cl d 1 129 -0.386715 5 Cl d 2
133 -0.373154 5 Cl d 1 134 0.352038 5 Cl d 2
13 -0.326438 1 C pz 40 0.311790 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426615D+00
MO Center= 3.8D-01, 2.6D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.647570 2 C s 76 -4.403854 3 Cl s
14 -4.054577 1 C s 121 3.675709 5 Cl s
37 -3.103592 2 C s 16 -2.474334 1 C py
43 2.151072 2 C py 10 2.096769 1 C s
71 -1.119691 3 Cl py 60 1.106529 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429043D+00
MO Center= 4.0D-01, 2.2D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.815172 3 Cl s 121 -2.492506 5 Cl s
16 2.165499 1 C py 43 -2.065473 2 C py
14 -2.020924 1 C s 42 -1.830939 2 C px
10 -1.792832 1 C s 44 1.467583 2 C pz
37 1.376021 2 C s 15 -1.162444 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456394D+00
MO Center= -6.3D-01, 2.1D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.897656 1 C s 37 -3.628749 2 C s
11 1.917156 1 C px 38 1.805639 2 C px
14 -1.659706 1 C s 91 -1.491146 4 H s
13 -0.938518 1 C pz 16 0.859833 1 C py
40 -0.820325 2 C pz 93 0.788240 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555381D+00
MO Center= -4.4D-01, -3.3D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.958363 1 C s 41 -3.693918 2 C s
91 2.083739 4 H s 12 1.861606 1 C py
60 -1.524415 3 Cl s 105 -1.405911 5 Cl s
37 1.331472 2 C s 121 -0.920819 5 Cl s
71 0.903834 3 Cl py 38 0.782485 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596403D+00
MO Center= 5.6D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.964354 1 C pz 36 0.951786 2 C pz
32 -0.794523 2 C pz 5 -0.787384 1 C pz
7 0.480418 1 C px 34 0.474204 2 C px
40 -0.469786 2 C pz 3 -0.395132 1 C px
30 -0.396187 2 C px 72 -0.344762 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.724302D+00
MO Center= -5.0D-01, -1.0D+00, 5.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.033002 1 C s 41 -9.346172 2 C s
10 -6.235184 1 C s 91 4.188440 4 H s
42 1.987293 2 C px 15 1.490397 1 C px
37 1.485764 2 C s 98 1.314847 4 H py
12 1.288937 1 C py 38 -1.266091 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743171D+00
MO Center= 2.9D-01, -1.2D-01, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.631440 2 C s 14 4.883713 1 C s
10 -4.381953 1 C s 41 -4.027273 2 C s
60 -4.005363 3 Cl s 105 2.728143 5 Cl s
39 2.115570 2 C py 71 1.896629 3 Cl py
12 -1.743016 1 C py 116 -1.729955 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767497D+00
MO Center= -4.9D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.180078 1 C pz 36 -1.184895 2 C pz
5 -0.805981 1 C pz 32 0.805127 2 C pz
7 0.590690 1 C px 34 -0.592521 2 C px
17 0.494447 1 C pz 44 -0.496106 2 C pz
40 0.485366 2 C pz 13 -0.461723 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950715D+00
MO Center= -4.7D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.950756 2 C s 41 -3.679199 2 C s
14 2.770488 1 C s 10 -2.469463 1 C s
91 -1.746960 4 H s 12 -1.309886 1 C py
11 -1.271540 1 C px 15 1.156564 1 C px
38 -1.107126 2 C px 35 1.035408 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995931D+00
MO Center= 3.7D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.577986 1 C d 0 48 -0.480067 2 C d 1
47 -0.430998 2 C d 0 52 0.408298 2 C d 0
21 0.405962 1 C d 1 25 -0.351679 1 C d 0
53 0.341005 2 C d 1 40 -0.328190 2 C pz
49 0.326665 2 C d 2 22 -0.271857 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.998817D+00
MO Center= 1.6D-01, -8.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.809431 2 C s 14 -4.642699 1 C s
37 -3.498379 2 C s 10 2.911338 1 C s
15 -1.806651 1 C px 42 -1.439223 2 C px
11 1.345273 1 C px 35 -1.238023 2 C py
60 1.077857 3 Cl s 17 0.914541 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.121332D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.666195 1 C d -1 46 0.516622 2 C d -1
24 -0.409681 1 C d -1 47 -0.369505 2 C d 0
45 0.319824 2 C d -2 22 -0.301815 1 C d 2
18 0.278215 1 C d -2 21 0.269787 1 C d 1
13 -0.267393 1 C pz 96 -0.232761 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.134858D+00
MO Center= -2.0D-01, -8.4D-01, 3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.993665 2 C s 14 5.586930 1 C s
37 4.911584 2 C s 10 -3.689745 1 C s
91 1.783958 4 H s 60 -1.450465 3 Cl s
8 1.275891 1 C py 42 1.276699 2 C px
11 -1.247056 1 C px 15 1.139632 1 C px
Vector 111 Occ=0.000000D+00 E= 3.217160D+00
MO Center= -5.3D-01, -9.0D-01, 5.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.240708 5 Cl s 8 -1.506746 1 C py
37 -1.433213 2 C s 11 1.409934 1 C px
116 -1.358243 5 Cl py 115 1.116043 5 Cl px
7 1.000244 1 C px 23 1.003397 1 C d -2
4 0.875117 1 C py 41 0.874666 2 C s
Vector 112 Occ=0.000000D+00 E= 3.289583D+00
MO Center= 2.4D-01, -8.6D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.680577 1 C s 14 -2.890139 1 C s
91 -2.272372 4 H s 41 2.091753 2 C s
60 -2.094351 3 Cl s 34 1.354771 2 C px
8 -1.059999 1 C py 71 0.986526 3 Cl py
98 -0.946305 4 H py 70 0.936378 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.310845D+00
MO Center= 1.0D-01, -8.5D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.555223 1 C s 14 -3.502268 1 C s
37 -2.927012 2 C s 41 2.087623 2 C s
34 1.169611 2 C px 105 -1.126769 5 Cl s
11 0.975517 1 C px 92 0.928781 4 H s
42 -0.862708 2 C px 16 0.841789 1 C py
Vector 114 Occ=0.000000D+00 E= 3.332631D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.718898 2 C d -1 51 -0.586879 2 C d -1
24 0.575613 1 C d -1 19 -0.535644 1 C d -1
45 0.358038 2 C d -2 52 0.349886 2 C d 0
50 -0.341671 2 C d -2 40 -0.303398 2 C pz
18 -0.283124 1 C d -2 23 0.284535 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.392565D+00
MO Center= -2.8D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.898159 2 C s 10 -5.092098 1 C s
14 4.746992 1 C s 41 -4.324189 2 C s
38 -2.470443 2 C px 11 -1.944427 1 C px
7 -1.521339 1 C px 42 1.461964 2 C px
13 1.179947 1 C pz 40 1.126381 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.557428D+00
MO Center= 4.7D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.683740 1 C pz 40 -0.665289 2 C pz
52 -0.629058 2 C d 0 47 0.609465 2 C d 0
48 0.507516 2 C d 1 53 -0.504590 2 C d 1
25 -0.499182 1 C d 0 20 0.492759 1 C d 0
21 0.486177 1 C d 1 26 -0.482796 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.563497D+00
MO Center= -1.1D-01, -8.6D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.934657 2 C s 14 -4.336538 1 C s
38 2.657317 2 C px 60 -2.495914 3 Cl s
11 2.465888 1 C px 37 -2.391569 2 C s
10 2.217592 1 C s 91 2.149497 4 H s
7 1.974570 1 C px 27 1.743111 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.731169D+00
MO Center= -2.0D-04, -9.5D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.391960 2 C s 14 -2.571375 1 C s
23 -1.928947 1 C d -2 121 1.797383 5 Cl s
76 -1.576080 3 Cl s 50 -1.453215 2 C d -2
16 -1.258159 1 C py 12 -1.242373 1 C py
39 1.183063 2 C py 37 -1.058858 2 C s
Vector 119 Occ=0.000000D+00 E= 3.844945D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018384 4 H pz 99 -0.853383 4 H pz
94 0.509751 4 H px 97 -0.427315 4 H px
13 0.349515 1 C pz 19 0.316825 1 C d -1
20 -0.310717 1 C d 0 24 -0.300825 1 C d -1
25 0.300285 1 C d 0 95 0.273665 4 H py
Vector 120 Occ=0.000000D+00 E= 3.950328D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.414668 1 C s 37 -2.944586 2 C s
11 2.579544 1 C px 38 1.922700 2 C px
121 1.193402 5 Cl s 40 -1.092363 2 C pz
13 -1.055913 1 C pz 97 -1.059089 4 H px
94 1.041954 4 H px 12 -0.876603 1 C py
Vector 121 Occ=0.000000D+00 E= 4.366512D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.689071 1 C s 7 -1.343490 1 C px
37 -1.332263 2 C s 91 -1.330153 4 H s
34 -1.259938 2 C px 76 -1.074267 3 Cl s
60 1.060744 3 Cl s 121 0.992470 5 Cl s
92 -0.909281 4 H s 98 -0.880389 4 H py
Vector 122 Occ=0.000000D+00 E= 4.798674D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.951126 1 C s 41 1.648249 2 C s
14 -1.357119 1 C s 92 -1.358382 4 H s
7 1.248928 1 C px 16 -1.253263 1 C py
34 1.135816 2 C px 60 -1.038783 3 Cl s
8 0.966281 1 C py 121 0.941524 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.583532D+00
MO Center= 2.5D-01, 3.4D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.542736 1 C s 58 2.447099 3 Cl s
103 2.059186 5 Cl s 57 -2.045701 3 Cl s
76 -1.963632 3 Cl s 102 -1.725638 5 Cl s
59 -1.593861 3 Cl s 60 1.398856 3 Cl s
104 -1.342225 5 Cl s 121 -1.269758 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.683477D+00
MO Center= -2.9D-01, 3.7D-01, 4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.475366 3 Cl s 103 2.467646 5 Cl s
58 -2.093454 3 Cl s 121 -2.075874 5 Cl s
102 -2.051444 5 Cl s 57 1.735183 3 Cl s
104 -1.633071 5 Cl s 14 -1.443829 1 C s
59 1.386630 3 Cl s 42 -1.332249 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316747D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668146 2 C s 28 -1.545097 2 C s
14 1.446760 1 C s 2 1.408865 1 C s
1 -1.305096 1 C s 41 -1.203006 2 C s
42 0.558857 2 C px 91 0.533735 4 H s
33 -0.525462 2 C s 37 0.472213 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377360D+01
MO Center= -7.3D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718371 1 C s 1 -1.554850 1 C s
29 -1.450886 2 C s 28 1.313039 2 C s
6 -0.673963 1 C s 33 0.554093 2 C s
10 -0.495324 1 C s 34 -0.438446 2 C px
14 -0.427742 1 C s 7 -0.383923 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558139D+01
MO Center= -1.7D-02, 3.6D-01, -8.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.117940 3 Cl pz 111 2.113883 5 Cl pz
63 2.097412 3 Cl pz 108 2.092639 5 Cl pz
69 -1.489763 3 Cl pz 114 -1.482212 5 Cl pz
64 1.058323 3 Cl px 109 1.056724 5 Cl px
61 1.048066 3 Cl px 106 1.046106 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569464D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.124887 3 Cl py 62 -2.106717 3 Cl py
64 2.056410 3 Cl px 61 2.038462 3 Cl px
68 1.512089 3 Cl py 67 -1.455760 3 Cl px
109 -1.261210 5 Cl px 106 -1.249699 5 Cl px
110 -1.086610 5 Cl py 107 -1.076812 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569548D+01
MO Center= -7.9D-03, 3.6D-01, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.203929 5 Cl pz 108 -2.184112 5 Cl pz
66 2.153488 3 Cl pz 63 2.134885 3 Cl pz
114 1.559309 5 Cl pz 69 -1.528310 3 Cl pz
109 -0.923642 5 Cl px 106 -0.915360 5 Cl px
64 0.834078 3 Cl px 61 0.826899 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584776D+01
MO Center= -7.8D-01, 4.2D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.593546 1 C s 41 -2.358613 2 C s
109 -1.902627 5 Cl px 106 -1.888233 5 Cl px
110 -1.784321 5 Cl py 107 -1.770973 5 Cl py
111 1.430560 5 Cl pz 108 1.419779 5 Cl pz
112 1.362409 5 Cl px 65 1.336094 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664708D+01
MO Center= -3.8D-01, 3.6D-01, 9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.139451 5 Cl py 110 2.139163 5 Cl py
106 -1.727258 5 Cl px 109 -1.727287 5 Cl px
113 -1.639738 5 Cl py 62 1.392802 3 Cl py
65 1.391635 3 Cl py 61 1.343342 3 Cl px
64 1.342630 3 Cl px 112 1.320508 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718586D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.928430 2 C s 14 -2.581511 1 C s
37 -2.543451 2 C s 10 1.952859 1 C s
60 1.958969 3 Cl s 61 -1.768943 3 Cl px
64 -1.759158 3 Cl px 62 -1.746634 3 Cl py
65 -1.736842 3 Cl py 107 1.702168 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148803D+02
MO Center= 2.5D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464167 3 Cl s 101 1.240354 5 Cl s
55 -1.176759 3 Cl s 57 -1.112974 3 Cl s
100 -0.997044 5 Cl s 102 -0.941646 5 Cl s
58 0.762842 3 Cl s 103 0.643804 5 Cl s
14 0.560639 1 C s 76 -0.443396 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149892D+02
MO Center= -2.8D-01, 3.8D-01, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.464781 5 Cl s 56 -1.241433 3 Cl s
100 -1.176891 5 Cl s 102 -1.116185 5 Cl s
55 0.997275 3 Cl s 57 0.947227 3 Cl s
103 0.769097 5 Cl s 58 -0.654451 3 Cl s
76 0.574399 3 Cl s 121 -0.483870 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.995 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.988 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.998 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.994 0.998 0.982 0.997 0.996 0.865 0.866 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.991 0.994 0.987 0.995 0.991 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.980 0.819 0.828 0.996 0.963 0.994 0.988 0.985 0.987
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 79 78 80
overlap 0.996 0.991 0.994 0.998 0.997 0.997 0.997 0.896 0.895 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 0.996 0.994 0.937 0.935 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.965 0.966 1.000 1.000 0.981 0.982 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 110 109
overlap 0.998 0.998 0.939 0.942 0.998 0.966 0.950 0.971 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.873 0.867 0.988 0.991 0.993 0.990 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.03247646 y = 0.02980909 z = 0.00755294
moments of inertia (a.u.)
------------------
279.485162240203 51.994030938222 321.599525284361
51.994030938222 833.894767205650 5.476192029615
321.599525284361 5.476192029615 789.210352988099
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.165351 0.566589 2.020613 -2.421851
1 0 1 0 -0.216397 1.116946 -0.397967 -0.935376
1 0 0 1 -0.023782 -0.565550 -0.887925 1.429693
2 2 0 0 -27.110366 -180.580068 -175.309617 328.779318
2 1 1 0 1.316232 13.162147 10.281462 -22.127377
2 1 0 1 -0.917007 79.440411 77.922229 -158.279647
2 0 2 0 -25.906161 -47.906305 -42.055776 64.055920
2 0 1 1 -1.286021 2.382035 2.442560 -6.110617
2 0 0 2 -27.437713 -54.779962 -53.347405 80.689654
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064076 -1.719914 0.992574 0.000036 0.000061 0.000009
2 C 1.152480 -1.675593 -0.129354 -0.000058 -0.000033 -0.000062
3 Cl 2.989702 0.409032 -1.603105 0.000040 0.000018 0.000025
4 H -1.838090 -3.424830 1.838195 -0.000014 -0.000000 0.000034
5 Cl -3.055242 0.935821 1.274409 -0.000005 -0.000046 -0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 4.21 |
----------------------------------------
| WALL | 0.01 | 4.22 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -996.68634895 -6.1D-07 0.00003 0.00002 0.00123 0.00216 243.3
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 1.31485 0.00000
2 Stretch 1 4 1.08719 0.00002
3 Stretch 1 5 1.76281 -0.00003
4 Stretch 2 3 1.66443 0.00002
5 Bend 1 2 3 138.11310 0.00002
6 Bend 2 1 4 122.46171 -0.00000
7 Bend 2 1 5 123.86233 0.00002
8 Bend 4 1 5 113.67596 -0.00002
9 Torsion 3 2 1 4 -179.85019 0.00002
10 Torsion 3 2 1 5 0.18369 0.00003
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 243.8
Time prior to 1st pass: 243.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863489296 -1.17D+03 1.05D-05 9.98D-08 246.3
1.09D-05 9.47D-08
d= 0,ls=0.0,diis 2 -996.6863490170 -8.74D-08 3.93D-06 4.43D-09 248.8
4.24D-06 4.11D-09
Total DFT energy = -996.686349017008
One electron energy = -1711.592010211551
Coulomb energy = 611.697343019635
Exchange-Corr. energy = -67.125352290109
Nuclear repulsion energy = 170.333670465016
Numeric. integr. density = 46.999998204939
Total iterative time = 5.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007469D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007083D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.976014D+00
MO Center= 6.1D-01, -8.9D-01, -6.8D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562931 2 C s 29 0.462410 2 C s
14 -0.036642 1 C s 41 0.030778 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958832D+00
MO Center= -5.6D-01, -9.1D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563238 1 C s 2 0.462087 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238764D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609829 3 Cl s 57 0.496359 3 Cl s
56 -0.326384 3 Cl s 55 -0.121767 3 Cl s
59 0.063188 3 Cl s 76 0.051807 3 Cl s
14 -0.040925 1 C s 60 -0.029971 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200517D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609978 5 Cl s 102 0.496288 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063064 5 Cl s 121 0.040195 5 Cl s
105 -0.030022 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065496D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.903258 3 Cl py 61 0.627428 3 Cl px
63 -0.554520 3 Cl pz 65 0.243685 3 Cl py
64 0.169276 3 Cl px 66 -0.149604 3 Cl pz
68 0.040105 3 Cl py 67 0.027832 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055502D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.916261 3 Cl px 62 -0.786481 3 Cl py
64 0.247122 3 Cl px 63 -0.244344 3 Cl pz
65 -0.212115 3 Cl py 66 -0.065902 3 Cl pz
67 0.040373 3 Cl px 68 -0.034670 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053817D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.072627 3 Cl pz 61 0.533298 3 Cl px
62 0.288055 3 Cl py 66 0.289281 3 Cl pz
64 0.143827 3 Cl px 65 0.077687 3 Cl py
69 0.047195 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028320D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.957775 5 Cl py 106 -0.764241 5 Cl px
110 0.258398 5 Cl py 109 -0.206184 5 Cl px
108 0.124855 5 Cl pz 113 0.042614 5 Cl py
112 -0.033999 5 Cl px 111 0.033685 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.016007D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071722 5 Cl pz 106 0.535369 5 Cl px
111 0.289039 5 Cl pz 107 0.287480 5 Cl py
109 0.144387 5 Cl px 110 0.077532 5 Cl py
114 0.047198 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015445D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.804271 5 Cl px 107 0.719271 5 Cl py
108 -0.594705 5 Cl pz 109 0.216909 5 Cl px
110 0.193984 5 Cl py 111 -0.160389 5 Cl pz
112 0.035391 5 Cl px 113 0.031663 5 Cl py
114 -0.026172 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.517338D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.491911 3 Cl s 60 0.440717 3 Cl s
58 -0.324125 3 Cl s 14 0.282066 1 C s
33 0.252034 2 C s 76 -0.216068 3 Cl s
57 -0.174641 3 Cl s 6 0.136307 1 C s
104 0.131225 5 Cl s 42 0.126118 2 C px
Vector 14 Occ=1.000000D+00 E=-8.009536D-01
MO Center= -8.9D-01, 6.4D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485499 5 Cl s 105 0.448877 5 Cl s
103 -0.322009 5 Cl s 59 -0.235721 3 Cl s
6 0.224949 1 C s 60 -0.205229 3 Cl s
102 -0.174398 5 Cl s 58 0.153331 3 Cl s
121 -0.150973 5 Cl s 41 0.131675 2 C s
Vector 15 Occ=1.000000D+00 E=-6.834974D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.318354 5 Cl s 105 -0.313116 5 Cl s
6 0.300274 1 C s 33 0.300073 2 C s
59 -0.220867 3 Cl s 60 -0.216758 3 Cl s
103 0.206284 5 Cl s 37 0.170436 2 C s
10 0.168899 1 C s 58 0.141149 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.257529D-01
MO Center= 2.7D-01, -4.1D-01, -2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275101 3 Cl s 41 -0.268304 2 C s
33 0.266553 2 C s 14 0.232155 1 C s
37 0.224152 2 C s 59 -0.221827 3 Cl s
6 -0.219076 1 C s 10 -0.183892 1 C s
71 -0.173977 3 Cl py 91 -0.161474 4 H s
Vector 17 Occ=1.000000D+00 E=-4.517451D-01
MO Center= 2.4D-01, -4.5D-01, 8.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.256893 3 Cl py 34 -0.204060 2 C px
7 0.188155 1 C px 62 -0.170444 3 Cl py
60 0.158129 3 Cl s 91 -0.154081 4 H s
116 0.145646 5 Cl py 30 -0.138197 2 C px
3 0.136221 1 C px 68 0.126373 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.338704D-01
MO Center= -8.2D-01, -2.5D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.320152 2 C s 14 -0.263268 1 C s
115 0.248283 5 Cl px 116 -0.234660 5 Cl py
8 0.223041 1 C py 105 -0.202974 5 Cl s
37 -0.171389 2 C s 106 -0.161741 5 Cl px
107 0.153138 5 Cl py 104 -0.151358 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.731619D-01
MO Center= 7.4D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.349489 3 Cl pz 63 -0.215668 3 Cl pz
36 0.188378 2 C pz 75 0.176158 3 Cl pz
70 0.174135 3 Cl px 69 0.158549 3 Cl pz
117 0.135158 5 Cl pz 9 0.132649 1 C pz
32 0.117139 2 C pz 40 0.113757 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.514120D-01
MO Center= 1.0D+00, -1.1D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.396666 1 C s 70 0.389293 3 Cl px
41 -0.385006 2 C s 71 -0.265556 3 Cl py
61 -0.243365 3 Cl px 73 0.211297 3 Cl px
67 0.182178 3 Cl px 37 0.177324 2 C s
62 0.161784 3 Cl py 74 -0.152683 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.212631D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378858 5 Cl pz 72 -0.264595 3 Cl pz
108 -0.233870 5 Cl pz 120 0.215935 5 Cl pz
115 0.189629 5 Cl px 114 0.172674 5 Cl pz
63 0.163400 3 Cl pz 75 -0.154407 3 Cl pz
70 -0.131657 3 Cl px 9 0.127880 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.875376D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.480484 2 C s 14 0.455841 1 C s
115 0.351942 5 Cl px 116 0.336056 5 Cl py
117 -0.266565 5 Cl pz 118 0.228364 5 Cl px
106 -0.215925 5 Cl px 119 0.211465 5 Cl py
107 -0.210067 5 Cl py 120 -0.171182 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.385724D-01
MO Center= -1.2D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.286278 5 Cl pz 72 0.239813 3 Cl pz
36 -0.209881 2 C pz 120 0.198634 5 Cl pz
9 -0.187956 1 C pz 40 -0.178100 2 C pz
75 0.174137 3 Cl pz 108 -0.172966 5 Cl pz
13 -0.152615 1 C pz 63 -0.143366 3 Cl pz
Vector 24 Occ=1.000000D+00 E=-2.294093D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304814 3 Cl py 37 -0.294143 2 C s
35 0.284652 2 C py 39 0.247515 2 C py
74 -0.230174 3 Cl py 31 0.184686 2 C py
62 0.182928 3 Cl py 34 -0.171619 2 C px
33 -0.170294 2 C s 41 -0.163723 2 C s
Vector 25 Occ=0.000000D+00 E=-5.646802D-02
MO Center= 6.4D-03, -6.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.447828 1 C pz 44 -0.430164 2 C pz
40 -0.399420 2 C pz 13 0.394046 1 C pz
36 -0.270683 2 C pz 9 0.263763 1 C pz
15 0.221399 1 C px 42 -0.212193 2 C px
38 -0.198363 2 C px 11 0.196044 1 C px
Vector 26 Occ=0.000000D+00 E=-3.930514D-02
MO Center= 4.1D-01, 1.7D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.391055 2 C s 76 -1.811751 3 Cl s
121 -1.041687 5 Cl s 37 0.573780 2 C s
78 0.534972 3 Cl py 14 0.504406 1 C s
77 0.456881 3 Cl px 43 0.451010 2 C py
16 0.425838 1 C py 15 -0.422798 1 C px
Vector 27 Occ=0.000000D+00 E=-1.453889D-02
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.446001 4 H s 14 -1.514031 1 C s
10 -0.812759 1 C s 15 0.798781 1 C px
121 0.707982 5 Cl s 76 -0.660058 3 Cl s
16 0.577445 1 C py 17 -0.555333 1 C pz
92 0.556923 4 H s 123 -0.374341 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.379326D-03
MO Center= -6.6D-02, 4.5D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.590764 1 C s 41 -7.649538 2 C s
121 -3.101721 5 Cl s 16 2.377331 1 C py
76 1.809849 3 Cl s 42 1.557981 2 C px
43 -1.367339 2 C py 93 1.336775 4 H s
17 -1.082995 1 C pz 123 0.988807 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.983828D-02
MO Center= 9.0D-01, -8.3D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.403007 1 C s 76 -4.562377 3 Cl s
42 3.079193 2 C px 43 2.390679 2 C py
121 2.388546 5 Cl s 16 -2.343291 1 C py
44 -2.179760 2 C pz 93 -1.893998 4 H s
15 1.617231 1 C px 78 1.302892 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.229916D-02
MO Center= -2.1D-01, -6.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.740748 2 C s 14 -6.086929 1 C s
15 -3.297850 1 C px 42 -2.155364 2 C px
17 1.628349 1 C pz 121 -1.340997 5 Cl s
93 -1.126980 4 H s 44 0.891536 2 C pz
123 0.875774 5 Cl py 76 -0.717960 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.690013D-02
MO Center= 1.9D-01, -3.0D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.511026 3 Cl pz 17 0.355434 1 C pz
124 0.337085 5 Cl pz 75 -0.265157 3 Cl pz
77 0.258101 3 Cl px 44 0.228222 2 C pz
120 -0.216642 5 Cl pz 15 0.175789 1 C px
122 0.169674 5 Cl px 13 -0.158413 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.138976D-02
MO Center= 1.1D-01, 8.1D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.117522 2 C s 14 -1.962779 1 C s
121 -1.331707 5 Cl s 15 -1.129752 1 C px
16 1.108009 1 C py 42 -1.103414 2 C px
78 -1.000059 3 Cl py 77 0.861799 3 Cl px
122 -0.690330 5 Cl px 76 -0.561795 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.771951D-02
MO Center= 4.4D-02, 7.9D-02, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.429487 1 C s 76 -2.225844 3 Cl s
93 -2.053969 4 H s 16 -1.370398 1 C py
43 1.376600 2 C py 42 1.252627 2 C px
44 -0.990489 2 C pz 41 -0.877030 2 C s
92 -0.850758 4 H s 122 0.661599 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.792934D-02
MO Center= 2.6D-01, -7.6D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.035519 3 Cl pz 17 -0.762681 1 C pz
124 -0.564600 5 Cl pz 77 0.527314 3 Cl px
15 -0.376363 1 C px 75 -0.368136 3 Cl pz
44 0.319608 2 C pz 122 -0.296202 5 Cl px
120 0.280714 5 Cl pz 78 0.278506 3 Cl py
Vector 35 Occ=0.000000D+00 E= 8.281253D-02
MO Center= -6.8D-01, -3.2D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.078216 2 C s 14 -9.394955 1 C s
76 -5.047628 3 Cl s 43 3.584168 2 C py
16 -2.274868 1 C py 121 1.671547 5 Cl s
93 1.259076 4 H s 123 -1.250860 5 Cl py
10 1.172468 1 C s 17 1.028561 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.902424D-02
MO Center= -5.3D-01, -2.3D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.371743 5 Cl pz 44 -0.958052 2 C pz
79 0.903131 3 Cl pz 17 -0.782795 1 C pz
122 0.681444 5 Cl px 42 -0.458364 2 C px
77 0.449850 3 Cl px 120 -0.397592 5 Cl pz
15 -0.369094 1 C px 123 0.364002 5 Cl py
Vector 37 Occ=0.000000D+00 E= 9.793359D-02
MO Center= -8.0D-02, -8.7D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.603794 1 C s 41 -9.977311 2 C s
15 4.450354 1 C px 16 3.389025 1 C py
93 3.385664 4 H s 121 -3.401080 5 Cl s
17 -3.130289 1 C pz 122 -1.521891 5 Cl px
77 0.946944 3 Cl px 76 -0.849852 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.092695D-01
MO Center= -2.7D-01, 2.5D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.280198 1 C s 41 -5.816872 2 C s
42 3.202663 2 C px 15 2.607163 1 C px
121 2.020348 5 Cl s 123 -1.686916 5 Cl py
78 1.675159 3 Cl py 44 -1.506956 2 C pz
77 -1.279204 3 Cl px 93 -1.271775 4 H s
Vector 39 Occ=0.000000D+00 E= 1.129998D-01
MO Center= -3.2D-01, -1.4D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.230760 2 C s 16 -8.332662 1 C py
14 -7.206966 1 C s 121 6.374329 5 Cl s
43 6.172837 2 C py 76 -5.533079 3 Cl s
93 -5.016443 4 H s 17 1.988639 1 C pz
42 -1.116189 2 C px 44 -1.096457 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311719D-01
MO Center= 1.0D-01, -6.6D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.786390 2 C pz 17 3.490387 1 C pz
42 -1.882005 2 C px 79 1.800155 3 Cl pz
15 1.735079 1 C px 124 -1.438725 5 Cl pz
43 -1.007990 2 C py 16 0.921151 1 C py
77 0.898948 3 Cl px 122 -0.718066 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.363496D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.905986 2 C s 93 -6.813139 4 H s
15 -6.097887 1 C px 14 -4.419433 1 C s
17 3.623129 1 C pz 42 -3.081594 2 C px
16 -2.134926 1 C py 44 1.893210 2 C pz
43 -1.293812 2 C py 92 -1.275547 4 H s
Vector 42 Occ=0.000000D+00 E= 1.544633D-01
MO Center= 3.2D-01, -5.2D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.832018 1 C s 76 -15.615925 3 Cl s
42 12.000672 2 C px 41 -11.137821 2 C s
44 -7.553375 2 C pz 121 -6.306001 5 Cl s
43 5.845282 2 C py 15 3.340747 1 C px
78 3.239449 3 Cl py 123 2.175400 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.663636D-01
MO Center= -4.9D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.840884 2 C s 14 64.647822 1 C s
15 16.872303 1 C px 42 16.448388 2 C px
17 -8.605914 1 C pz 44 -8.237238 2 C pz
76 2.341903 3 Cl s 77 -1.948824 3 Cl px
93 1.124629 4 H s 122 -1.074539 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.129323D-01
MO Center= 1.6D-01, -1.4D-02, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.780439 3 Cl s 121 -21.004972 5 Cl s
41 -18.502144 2 C s 43 -13.798759 2 C py
16 12.824078 1 C py 14 10.993289 1 C s
42 -8.336325 2 C px 44 7.857676 2 C pz
15 -7.320486 1 C px 123 4.681520 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.219016D-01
MO Center= -5.2D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.016147 2 C s 14 23.601752 1 C s
121 14.271223 5 Cl s 16 -13.326685 1 C py
42 9.629458 2 C px 15 8.942716 1 C px
43 6.820496 2 C py 44 -6.651582 2 C pz
93 -5.825761 4 H s 76 -4.730416 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.693035D-01
MO Center= 2.9D-02, -3.2D-01, 7.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -36.312448 2 C s 14 35.177777 1 C s
15 9.174087 1 C px 42 8.689878 2 C px
17 -5.837443 1 C pz 10 -5.422626 1 C s
16 4.637248 1 C py 37 4.482845 2 C s
121 -4.264078 5 Cl s 44 -3.821485 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.291941D-01
MO Center= 2.1D-01, -4.5D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.324207 3 Cl d 0 88 0.311486 3 Cl d 1
133 -0.245330 5 Cl d 1 51 0.224796 2 C d -1
89 -0.215241 3 Cl d 2 75 -0.211297 3 Cl pz
134 0.194869 5 Cl d 2 131 -0.192203 5 Cl d -1
132 -0.182726 5 Cl d 0 24 0.178113 1 C d -1
Vector 48 Occ=0.000000D+00 E= 3.306482D-01
MO Center= 1.4D-01, -2.0D-01, -1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.640953 1 C s 76 -4.636336 3 Cl s
42 4.473778 2 C px 16 -4.440643 1 C py
93 -3.579087 4 H s 41 -3.116418 2 C s
44 -3.038512 2 C pz 43 2.986478 2 C py
92 -2.315015 4 H s 78 1.367555 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.534086D-01
MO Center= 8.2D-01, 2.0D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.543489 3 Cl d -1 79 0.501545 3 Cl pz
75 -0.448407 3 Cl pz 44 -0.375898 2 C pz
124 0.283561 5 Cl pz 120 -0.282129 5 Cl pz
131 -0.254563 5 Cl d -1 77 0.251141 3 Cl px
89 0.247433 3 Cl d 2 73 -0.227043 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.578349D-01
MO Center= 2.1D-01, 2.2D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.507171 2 C s 14 -2.693179 1 C s
42 -1.616135 2 C px 16 -1.337753 1 C py
77 1.236720 3 Cl px 73 -1.106511 3 Cl px
118 1.084813 5 Cl px 37 -1.041810 2 C s
43 0.947596 2 C py 92 -0.929749 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744379D-01
MO Center= 5.7D-01, 2.9D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.110760 2 C s 76 -5.017761 3 Cl s
14 -2.996097 1 C s 43 2.319165 2 C py
92 1.432886 4 H s 74 1.262822 3 Cl py
15 1.095996 1 C px 93 1.036329 4 H s
123 -0.907851 5 Cl py 44 -0.901919 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.846616D-01
MO Center= -4.8D-02, 2.1D-01, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.859021 3 Cl pz 79 -0.713864 3 Cl pz
73 0.421926 3 Cl px 132 -0.374069 5 Cl d 0
120 -0.355459 5 Cl pz 77 -0.352469 3 Cl px
72 -0.330246 3 Cl pz 124 0.323411 5 Cl pz
133 -0.319299 5 Cl d 1 87 -0.301468 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.872964D-01
MO Center= 2.1D-02, 2.2D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.317334 1 C s 41 -6.764573 2 C s
121 -3.626623 5 Cl s 76 3.457627 3 Cl s
16 2.147112 1 C py 43 -2.055008 2 C py
37 1.814337 2 C s 11 -1.252901 1 C px
78 -1.138249 3 Cl py 119 1.024069 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.011133D-01
MO Center= -6.4D-01, 4.1D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.827519 3 Cl pz 79 0.825244 3 Cl pz
44 -0.796462 2 C pz 17 0.792494 1 C pz
124 -0.575845 5 Cl pz 120 0.452535 5 Cl pz
131 0.431023 5 Cl d -1 42 -0.424803 2 C px
73 -0.420842 3 Cl px 77 0.411152 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.042254D-01
MO Center= -7.2D-01, 5.0D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.734124 3 Cl s 10 3.350140 1 C s
121 -2.620982 5 Cl s 37 -2.421827 2 C s
119 2.181794 5 Cl py 43 -2.109646 2 C py
42 -1.849806 2 C px 15 -1.682316 1 C px
44 1.496312 2 C pz 92 -1.474731 4 H s
Vector 56 Occ=0.000000D+00 E= 4.184460D-01
MO Center= -4.0D-01, -1.6D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.787620 2 C s 76 -1.328485 3 Cl s
73 1.303081 3 Cl px 92 -1.061553 4 H s
118 -1.058160 5 Cl px 14 0.987959 1 C s
11 -0.967588 1 C px 10 -0.815168 1 C s
120 0.763283 5 Cl pz 39 0.734551 2 C py
Vector 57 Occ=0.000000D+00 E= 4.184863D-01
MO Center= -1.6D-01, 3.1D-01, 2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.290130 5 Cl pz 75 1.158947 3 Cl pz
124 -0.862633 5 Cl pz 118 0.788225 5 Cl px
117 -0.594837 5 Cl pz 79 -0.573466 3 Cl pz
72 -0.548165 3 Cl pz 122 -0.509006 5 Cl px
73 0.422119 3 Cl px 119 0.389132 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.519591D-01
MO Center= 6.2D-03, -2.4D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.459674 2 C s 76 -6.585802 3 Cl s
14 -4.664827 1 C s 16 -4.667073 1 C py
43 3.335679 2 C py 93 -2.816814 4 H s
121 2.583328 5 Cl s 17 2.017741 1 C pz
37 2.018816 2 C s 74 1.811015 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.645659D-01
MO Center= -2.7D-01, 1.5D-01, 9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.337056 5 Cl pz 75 -0.998933 3 Cl pz
124 -0.881789 5 Cl pz 118 0.669125 5 Cl px
117 -0.614939 5 Cl pz 79 0.576768 3 Cl pz
73 -0.499984 3 Cl px 72 0.453445 3 Cl pz
122 -0.440770 5 Cl px 119 0.358437 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.841973D-01
MO Center= -1.8D-01, 1.9D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.287751 1 C s 76 -6.218955 3 Cl s
41 -5.074725 2 C s 42 4.723106 2 C px
16 -3.795812 1 C py 121 3.513632 5 Cl s
15 3.098599 1 C px 44 -3.089742 2 C pz
43 2.712055 2 C py 93 -2.138198 4 H s
Vector 61 Occ=0.000000D+00 E= 4.950387D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.011990 1 C pz 17 -0.816932 1 C pz
75 -0.588682 3 Cl pz 9 -0.541086 1 C pz
124 0.530431 5 Cl pz 40 0.522765 2 C pz
11 0.510214 1 C px 79 0.505101 3 Cl pz
15 -0.417285 1 C px 120 -0.395366 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.036949D-01
MO Center= -4.7D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.882501 1 C s 16 -8.165913 1 C py
121 7.810999 5 Cl s 76 -6.571364 3 Cl s
41 -5.892386 2 C s 43 5.665324 2 C py
92 -5.235651 4 H s 42 4.727337 2 C px
44 -3.885150 2 C pz 15 3.507421 1 C px
Vector 63 Occ=0.000000D+00 E= 5.409953D-01
MO Center= 6.0D-01, -1.1D+00, -3.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.936051 1 C s 41 -13.383568 2 C s
42 4.501381 2 C px 76 -4.451185 3 Cl s
10 4.369631 1 C s 15 4.195220 1 C px
38 4.142286 2 C px 92 2.855724 4 H s
17 -2.714760 1 C pz 11 2.610938 1 C px
Vector 64 Occ=0.000000D+00 E= 5.676529D-01
MO Center= 6.5D-02, -5.3D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.469962 3 Cl s 41 -9.938266 2 C s
121 -8.692062 5 Cl s 16 5.307746 1 C py
14 5.194728 1 C s 43 -4.401435 2 C py
11 -4.286879 1 C px 10 -4.042521 1 C s
37 3.352271 2 C s 38 -3.249178 2 C px
Vector 65 Occ=0.000000D+00 E= 5.729818D-01
MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.819529 2 C pz 44 -1.790562 2 C pz
17 1.376104 1 C pz 13 -1.009735 1 C pz
79 0.972257 3 Cl pz 38 0.918208 2 C px
42 -0.903861 2 C px 75 -0.897086 3 Cl pz
15 0.676753 1 C px 36 -0.597921 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.935230D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.334319 3 Cl s 92 -3.261154 4 H s
10 3.229078 1 C s 37 2.969949 2 C s
42 2.811585 2 C px 41 -2.465036 2 C s
14 2.373321 1 C s 43 2.060998 2 C py
12 -2.028404 1 C py 44 -1.960845 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.338032D-01
MO Center= -1.7D-01, -5.5D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.316889 1 C pz 11 0.821607 1 C px
41 0.821352 2 C s 17 -0.794547 1 C pz
120 -0.767247 5 Cl pz 40 -0.677434 2 C pz
14 -0.603052 1 C s 44 0.602971 2 C pz
124 0.546964 5 Cl pz 15 -0.522692 1 C px
Vector 68 Occ=0.000000D+00 E= 6.352782D-01
MO Center= 1.5D-01, -2.5D-01, -2.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.668332 2 C s 14 -6.243663 1 C s
76 -4.544243 3 Cl s 10 3.514139 1 C s
38 2.465485 2 C px 121 2.277014 5 Cl s
37 -2.073378 2 C s 43 1.761614 2 C py
16 -1.677131 1 C py 40 -1.445625 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.884939D-01
MO Center= -7.9D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.409585 5 Cl s 16 -5.463650 1 C py
41 -4.722933 2 C s 15 4.222268 1 C px
76 -3.913085 3 Cl s 43 3.302651 2 C py
42 2.750255 2 C px 44 -2.263854 2 C pz
92 -2.203358 4 H s 10 1.864979 1 C s
Vector 70 Occ=0.000000D+00 E= 7.268182D-01
MO Center= 4.2D-02, -5.6D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.249277 2 C s 14 -10.845824 1 C s
76 -9.833800 3 Cl s 121 4.309483 5 Cl s
43 3.711830 2 C py 12 -2.428098 1 C py
10 2.351606 1 C s 91 -2.106748 4 H s
16 -1.977500 1 C py 77 1.512992 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.510286D-01
MO Center= 1.9D-01, -5.3D-01, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.108937 1 C s 41 -16.171662 2 C s
10 -9.687972 1 C s 37 9.330161 2 C s
42 7.033607 2 C px 76 -5.321228 3 Cl s
15 5.253911 1 C px 38 -4.847734 2 C px
44 -4.147692 2 C pz 11 -3.690665 1 C px
Vector 72 Occ=0.000000D+00 E= 7.776838D-01
MO Center= 6.7D-02, -5.9D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.587064 2 C s 14 19.045926 1 C s
10 -8.493052 1 C s 15 6.415579 1 C px
37 6.363570 2 C s 42 5.785353 2 C px
121 3.391756 5 Cl s 44 -3.241253 2 C pz
17 -2.882405 1 C pz 38 -2.801846 2 C px
Vector 73 Occ=0.000000D+00 E= 8.283958D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.648766 1 C s 41 -15.842714 2 C s
37 9.418489 2 C s 10 -6.801874 1 C s
42 4.080537 2 C px 15 3.600020 1 C px
11 -3.486092 1 C px 121 -3.256413 5 Cl s
16 2.739425 1 C py 17 -2.544158 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.444775D-01
MO Center= 1.7D-01, -8.3D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.209826 2 C pz 13 -0.851253 1 C pz
75 -0.766179 3 Cl pz 99 0.640723 4 H pz
38 0.564931 2 C px 44 -0.524245 2 C pz
11 -0.487256 1 C px 79 0.450136 3 Cl pz
87 -0.446850 3 Cl d 0 51 0.443110 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.811567D-01
MO Center= -6.0D-01, -8.2D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.347897 1 C pz 99 -0.720719 4 H pz
40 -0.704038 2 C pz 11 0.672090 1 C px
120 -0.646571 5 Cl pz 17 -0.435594 1 C pz
131 0.437103 5 Cl d -1 53 -0.433426 2 C d 1
12 0.359095 1 C py 52 -0.358692 2 C d 0
Vector 76 Occ=0.000000D+00 E= 9.807561D-01
MO Center= -6.3D-01, -5.9D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.949181 5 Cl s 76 -2.935923 3 Cl s
37 -2.441928 2 C s 11 2.213146 1 C px
14 -2.022351 1 C s 16 -1.912872 1 C py
12 -1.474532 1 C py 10 1.388205 1 C s
60 1.373778 3 Cl s 42 1.321397 2 C px
Vector 77 Occ=0.000000D+00 E= 1.071432D+00
MO Center= 1.1D+00, -7.3D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.770267 3 Cl s 60 -4.838354 3 Cl s
37 4.209400 2 C s 14 -4.039519 1 C s
43 -2.919023 2 C py 41 -2.862820 2 C s
42 -2.777923 2 C px 59 2.538067 3 Cl s
16 2.441883 1 C py 44 2.169335 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.131108D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.295327 1 C d 0 99 -1.031109 4 H pz
40 0.910920 2 C pz 24 -0.861785 1 C d -1
23 -0.738781 1 C d -2 13 -0.694283 1 C pz
53 0.618411 2 C d 1 38 0.604684 2 C px
26 0.601047 1 C d 1 51 0.588701 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.133291D+00
MO Center= -1.1D+00, -2.5D-01, 6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.920008 2 C s 11 -5.563214 1 C px
41 -4.856030 2 C s 105 -4.785651 5 Cl s
10 -4.375396 1 C s 121 4.274141 5 Cl s
15 2.828773 1 C px 38 -2.417432 2 C px
13 2.188663 1 C pz 104 2.093509 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.190235D+00
MO Center= 4.0D-01, -7.6D-01, 4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.380637 1 C s 14 -9.421636 1 C s
37 -7.039410 2 C s 41 6.422408 2 C s
38 6.292978 2 C px 11 4.437508 1 C px
60 -4.256894 3 Cl s 40 -3.471782 2 C pz
42 -2.858548 2 C px 13 -2.393484 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.203573D+00
MO Center= 1.4D-01, -8.1D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.359784 2 C d 0 13 -0.912076 1 C pz
26 0.910282 1 C d 1 53 0.872453 2 C d 1
40 0.767209 2 C pz 24 0.729996 1 C d -1
27 -0.719114 1 C d 2 25 0.688334 1 C d 0
50 -0.648779 2 C d -2 11 -0.536994 1 C px
Vector 82 Occ=0.000000D+00 E= 1.244400D+00
MO Center= -2.8D-01, -8.1D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.589101 2 C s 14 7.732965 1 C s
10 -7.108159 1 C s 41 -5.883609 2 C s
92 -3.263790 4 H s 60 -2.986488 3 Cl s
12 -2.938196 1 C py 105 2.641153 5 Cl s
39 2.505081 2 C py 16 -2.277235 1 C py
Vector 83 Occ=0.000000D+00 E= 1.315589D+00
MO Center= -4.8D-01, -6.8D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.919123 5 Cl s 16 1.996074 1 C py
10 -1.904704 1 C s 37 -1.786747 2 C s
14 -1.771282 1 C s 121 -1.777046 5 Cl s
6 1.660011 1 C s 33 1.610151 2 C s
38 1.516768 2 C px 12 -1.413070 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427371D+00
MO Center= -5.4D-01, -9.8D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.830048 1 C s 91 -4.466606 4 H s
92 -2.613121 4 H s 121 2.352575 5 Cl s
14 -2.226999 1 C s 98 -1.943627 4 H py
27 -1.722443 1 C d 2 11 -1.571574 1 C px
16 -1.567833 1 C py 8 -1.405140 1 C py
Vector 85 Occ=0.000000D+00 E= 1.438230D+00
MO Center= -2.2D-01, -1.2D+00, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.805951 1 C s 41 7.560081 2 C s
14 -6.788813 1 C s 37 -6.773799 2 C s
38 2.802355 2 C px 121 2.586092 5 Cl s
91 -2.516831 4 H s 92 -2.472637 4 H s
16 -2.260310 1 C py 11 2.165838 1 C px
Vector 86 Occ=0.000000D+00 E= 1.670533D+00
MO Center= 2.5D-01, -9.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.548162 1 C s 41 -10.126245 2 C s
37 9.723827 2 C s 10 -5.289760 1 C s
42 3.514042 2 C px 60 -3.329830 3 Cl s
23 3.251141 1 C d -2 15 2.869307 1 C px
50 2.762955 2 C d -2 44 -2.067072 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141598D+00
MO Center= 4.9D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.501194 3 Cl pz 69 1.378246 3 Cl pz
117 -1.033622 5 Cl pz 114 0.974636 5 Cl pz
75 0.874273 3 Cl pz 70 -0.751382 3 Cl px
67 0.689288 3 Cl px 120 0.576158 5 Cl pz
63 -0.540132 3 Cl pz 115 -0.516665 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184345D+00
MO Center= 8.8D-01, 3.3D-01, -5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.595320 2 C s 14 -1.973936 1 C s
37 -1.740042 2 C s 71 -1.468200 3 Cl py
10 1.314893 1 C s 70 1.262561 3 Cl px
67 -1.200374 3 Cl px 68 1.201618 3 Cl py
38 0.910929 2 C px 73 -0.852431 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200323D+00
MO Center= -5.1D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.529762 5 Cl pz 114 -1.383781 5 Cl pz
72 -1.094629 3 Cl pz 69 0.961999 3 Cl pz
120 -0.928407 5 Cl pz 115 0.762740 5 Cl px
112 -0.690047 5 Cl px 75 0.669884 3 Cl pz
70 -0.545109 3 Cl px 108 0.538645 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.217829D+00
MO Center= -1.1D-01, 3.5D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.786267 1 C s 41 -1.544651 2 C s
76 -1.347188 3 Cl s 15 1.175386 1 C px
91 -1.119102 4 H s 115 -1.073410 5 Cl px
42 1.046293 2 C px 112 0.930021 5 Cl px
37 0.875543 2 C s 121 0.867695 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237247D+00
MO Center= 1.3D+00, 2.1D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.692824 3 Cl d -1 83 0.543115 3 Cl d 1
84 -0.478627 3 Cl d 2 86 -0.466199 3 Cl d -1
88 -0.356438 3 Cl d 1 89 0.316409 3 Cl d 2
117 -0.225664 5 Cl pz 127 -0.223920 5 Cl d 0
82 0.220846 3 Cl d 0 114 0.202949 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250289D+00
MO Center= 3.6D-02, 3.2D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.957891 5 Cl py 14 0.918312 1 C s
113 0.860957 5 Cl py 42 0.774955 2 C px
76 -0.757196 3 Cl s 41 -0.704884 2 C s
119 0.572880 5 Cl py 91 -0.559954 4 H s
70 -0.543081 3 Cl px 82 -0.461766 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275349D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.764350 5 Cl d 0 132 -0.506459 5 Cl d 0
125 -0.408903 5 Cl d -2 128 0.401982 5 Cl d 1
126 -0.364032 5 Cl d -1 130 0.271340 5 Cl d -2
133 -0.265557 5 Cl d 1 44 -0.246339 2 C pz
72 0.247363 3 Cl pz 131 0.242649 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.299411D+00
MO Center= -2.6D-01, 2.9D-01, 5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.170760 2 C s 14 -6.281914 1 C s
15 -1.583487 1 C px 42 -1.321219 2 C px
37 -1.243534 2 C s 71 -1.196199 3 Cl py
76 -1.035379 3 Cl s 17 0.934762 1 C pz
68 0.843369 3 Cl py 10 0.733487 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308547D+00
MO Center= -7.2D-01, 4.5D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.022339 5 Cl s 16 -1.567516 1 C py
14 -1.260597 1 C s 115 -1.055273 5 Cl px
116 0.886587 5 Cl py 112 0.864579 5 Cl px
93 -0.765075 4 H s 113 -0.703287 5 Cl py
71 0.650012 3 Cl py 76 0.634195 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366524D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.620417 3 Cl d 0 87 -0.547011 3 Cl d 0
126 -0.473604 5 Cl d -1 81 -0.385476 3 Cl d -1
131 0.381537 5 Cl d -1 80 -0.363281 3 Cl d -2
86 0.343067 3 Cl d -1 128 -0.342545 5 Cl d 1
85 0.321361 3 Cl d -2 129 0.310655 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414075D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642928 5 Cl d -1 131 -0.581752 5 Cl d -1
82 0.479528 3 Cl d 0 87 -0.475338 3 Cl d 0
128 0.401243 5 Cl d 1 129 -0.382265 5 Cl d 2
133 -0.368086 5 Cl d 1 134 0.348716 5 Cl d 2
13 -0.327494 1 C pz 40 0.315971 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.420163D+00
MO Center= 3.5D-01, 2.5D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.538402 3 Cl s 121 -3.121397 5 Cl s
16 2.537294 1 C py 43 -2.415805 2 C py
10 -2.350968 1 C s 37 2.125152 2 C s
42 -1.884058 2 C px 44 1.587896 2 C pz
15 -1.252784 1 C px 14 -1.223006 1 C s
Vector 99 Occ=0.000000D+00 E= 2.422424D+00
MO Center= 5.7D-01, 2.2D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.475478 2 C s 14 -4.255875 1 C s
76 -3.630557 3 Cl s 121 3.157604 5 Cl s
37 -2.640528 2 C s 16 -2.043798 1 C py
43 1.732227 2 C py 10 1.602517 1 C s
71 -1.080430 3 Cl py 23 -0.990546 1 C d -2
Vector 100 Occ=0.000000D+00 E= 2.449080D+00
MO Center= -7.6D-01, 2.3D-01, 3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.650259 1 C s 37 -3.457903 2 C s
11 1.846252 1 C px 38 1.713728 2 C px
14 -1.326590 1 C s 91 -1.320705 4 H s
16 0.948525 1 C py 76 0.945373 3 Cl s
13 -0.932023 1 C pz 92 0.795870 4 H s
Vector 101 Occ=0.000000D+00 E= 2.546400D+00
MO Center= -4.5D-01, -3.7D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.472806 1 C s 41 -4.142217 2 C s
91 2.263012 4 H s 12 1.906010 1 C py
37 1.612835 2 C s 60 -1.462146 3 Cl s
105 -1.425142 5 Cl s 121 -0.929391 5 Cl s
71 0.870335 3 Cl py 42 0.815341 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588213D+00
MO Center= 1.1D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.026047 2 C pz 9 0.886022 1 C pz
32 -0.842507 2 C pz 5 -0.735460 1 C pz
34 0.511508 2 C px 40 -0.502359 2 C pz
7 0.441479 1 C px 30 -0.420305 2 C px
3 -0.368820 1 C px 72 -0.346066 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.708888D+00
MO Center= 1.2D-01, -9.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.157532 1 C s 41 -7.949572 2 C s
10 -4.959701 1 C s 91 3.811699 4 H s
60 2.011662 3 Cl s 39 -1.732020 2 C py
38 -1.616516 2 C px 12 1.598858 1 C py
42 1.509503 2 C px 40 1.272941 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734158D+00
MO Center= -2.7D-01, -2.0D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.178662 1 C s 41 -6.772785 2 C s
10 -6.024000 1 C s 37 5.576631 2 C s
60 -3.471204 3 Cl s 105 2.955977 5 Cl s
42 2.020589 2 C px 116 -1.975446 5 Cl py
71 1.713915 3 Cl py 39 1.561623 2 C py
Vector 105 Occ=0.000000D+00 E= 2.760617D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.239569 1 C pz 36 -1.124025 2 C pz
5 -0.855587 1 C pz 32 0.754677 2 C pz
7 0.619909 1 C px 34 -0.561893 2 C px
17 0.502565 1 C pz 44 -0.485493 2 C pz
13 -0.482308 1 C pz 40 0.457206 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921914D+00
MO Center= -3.8D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.239659 2 C s 41 -4.888807 2 C s
14 3.669046 1 C s 10 -3.314302 1 C s
91 -1.776494 4 H s 11 -1.697221 1 C px
15 1.575053 1 C px 12 -1.545315 1 C py
60 -1.278672 3 Cl s 13 1.265111 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.973836D+00
MO Center= 1.0D-01, -8.6D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.590175 2 C s 14 -3.673755 1 C s
37 -2.501006 2 C s 10 2.154898 1 C s
15 -1.449470 1 C px 42 -1.183678 2 C px
60 1.002629 3 Cl s 11 0.957740 1 C px
35 -0.933310 2 C py 26 0.896391 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974287D+00
MO Center= 8.2D-02, -9.2D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.618348 2 C s 20 -0.510712 1 C d 0
14 -0.494700 1 C s 21 -0.442122 1 C d 1
49 -0.428566 2 C d 2 48 0.419746 2 C d 1
47 0.415269 2 C d 0 52 -0.372757 2 C d 0
37 -0.346831 2 C s 46 0.331756 2 C d -1
Vector 109 Occ=0.000000D+00 E= 3.101521D+00
MO Center= -9.2D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.386470 2 C s 14 4.953617 1 C s
37 3.733123 2 C s 10 -2.972649 1 C s
91 1.780652 4 H s 8 1.122191 1 C py
42 1.073368 2 C px 60 -1.018877 3 Cl s
15 0.938954 1 C px 11 -0.904372 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103381D+00
MO Center= 3.7D-02, -9.3D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.581355 1 C d -1 46 0.575569 2 C d -1
47 -0.447650 2 C d 0 45 0.367806 2 C d -2
24 -0.315625 1 C d -1 52 0.309479 2 C d 0
22 -0.307865 1 C d 2 21 0.304120 1 C d 1
51 -0.272712 2 C d -1 13 -0.225309 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.208983D+00
MO Center= -3.7D-01, -8.9D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.357810 2 C s 105 -2.047432 5 Cl s
11 -1.575699 1 C px 41 -1.528645 2 C s
8 1.515259 1 C py 116 1.279224 5 Cl py
14 1.191310 1 C s 7 -1.096796 1 C px
23 -1.060242 1 C d -2 115 -0.991856 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273890D+00
MO Center= 6.8D-02, -9.3D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121464 3 Cl s 91 1.453500 4 H s
37 -1.419390 2 C s 10 -1.396743 1 C s
8 1.203335 1 C py 92 1.073121 4 H s
98 0.954375 4 H py 39 -0.908544 2 C py
16 0.903807 1 C py 70 -0.905762 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.288504D+00
MO Center= 1.1D-01, -7.9D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.896187 1 C s 14 -4.375220 1 C s
41 2.656255 2 C s 37 -2.497178 2 C s
91 -1.788639 4 H s 34 1.554312 2 C px
105 -1.485986 5 Cl s 38 1.051469 2 C px
42 -0.943132 2 C px 36 -0.894567 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.300535D+00
MO Center= -3.1D-02, -9.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.631339 2 C d -1 24 -0.623280 1 C d -1
19 0.613818 1 C d -1 51 0.555492 2 C d -1
13 -0.346887 1 C pz 40 0.347369 2 C pz
18 0.334392 1 C d -2 23 -0.318693 1 C d -2
50 0.318313 2 C d -2 20 -0.308385 1 C d 0
Vector 115 Occ=0.000000D+00 E= 3.360094D+00
MO Center= -4.1D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.029965 2 C s 10 -5.216858 1 C s
14 4.694947 1 C s 41 -4.281470 2 C s
38 -2.424901 2 C px 11 -1.918145 1 C px
42 1.468201 2 C px 7 -1.434900 1 C px
13 1.185292 1 C pz 40 1.059735 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.544724D+00
MO Center= 1.2D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.780103 2 C pz 52 0.649413 2 C d 0
47 -0.617934 2 C d 0 13 -0.581506 1 C pz
11 -0.556367 1 C px 53 0.508577 2 C d 1
27 -0.504959 1 C d 2 21 -0.493938 1 C d 1
48 -0.490018 2 C d 1 20 -0.481498 1 C d 0
Vector 117 Occ=0.000000D+00 E= 3.545284D+00
MO Center= -1.6D-01, -8.5D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.070205 2 C s 14 -4.527070 1 C s
38 2.756516 2 C px 37 -2.661001 2 C s
11 2.542467 1 C px 60 -2.449411 3 Cl s
10 2.399798 1 C s 91 2.225835 4 H s
7 2.031493 1 C px 27 1.757803 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.707565D+00
MO Center= -8.1D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.479320 2 C s 14 -2.720511 1 C s
23 -1.978790 1 C d -2 121 1.780982 5 Cl s
76 -1.520261 3 Cl s 50 -1.426870 2 C d -2
37 -1.248879 2 C s 16 -1.220358 1 C py
12 -1.156255 1 C py 39 1.129249 2 C py
Vector 119 Occ=0.000000D+00 E= 3.842552D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018178 4 H pz 99 -0.853922 4 H pz
94 0.509474 4 H px 97 -0.427408 4 H px
13 0.352679 1 C pz 19 0.319333 1 C d -1
20 -0.310187 1 C d 0 24 -0.302283 1 C d -1
25 0.299087 1 C d 0 95 0.273555 4 H py
Vector 120 Occ=0.000000D+00 E= 3.945838D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.429864 1 C s 37 -2.963470 2 C s
11 2.561519 1 C px 38 1.897487 2 C px
121 1.217249 5 Cl s 40 -1.076182 2 C pz
97 -1.067418 4 H px 13 -1.044470 1 C pz
94 1.041910 4 H px 12 -0.884079 1 C py
Vector 121 Occ=0.000000D+00 E= 4.350606D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.650842 1 C s 7 -1.365110 1 C px
91 -1.347434 4 H s 37 -1.318114 2 C s
34 -1.272845 2 C px 60 1.106560 3 Cl s
76 -1.077912 3 Cl s 121 0.984537 5 Cl s
92 -0.905954 4 H s 105 -0.897474 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.793382D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.966591 1 C s 41 1.630565 2 C s
92 -1.369898 4 H s 14 -1.334077 1 C s
16 -1.264945 1 C py 7 1.240617 1 C px
34 1.121777 2 C px 60 -1.033097 3 Cl s
8 0.966587 1 C py 121 0.956314 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.581551D+00
MO Center= 2.7D-01, 3.4D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548194 1 C s 58 2.460343 3 Cl s
57 -2.056847 3 Cl s 103 2.043250 5 Cl s
76 -1.979785 3 Cl s 102 -1.712439 5 Cl s
59 -1.602230 3 Cl s 60 1.405100 3 Cl s
104 -1.331612 5 Cl s 121 -1.255654 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.681470D+00
MO Center= -3.1D-01, 3.7D-01, 5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.480723 5 Cl s 76 2.463072 3 Cl s
58 -2.077505 3 Cl s 121 -2.084232 5 Cl s
102 -2.062513 5 Cl s 57 1.722034 3 Cl s
104 -1.641377 5 Cl s 14 -1.420694 1 C s
59 1.375844 3 Cl s 105 1.345885 5 Cl s
Vector 125 Occ=0.000000D+00 E= 2.315820D+01
MO Center= 1.3D-01, -8.9D-01, 1.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.686994 2 C s 28 -1.562402 2 C s
14 1.445846 1 C s 2 1.386130 1 C s
1 -1.284507 1 C s 41 -1.200916 2 C s
42 0.559021 2 C px 33 -0.532198 2 C s
91 0.529927 4 H s 37 0.465691 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376700D+01
MO Center= -8.8D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.736758 1 C s 1 -1.571868 1 C s
29 -1.428722 2 C s 28 1.292742 2 C s
6 -0.679383 1 C s 33 0.546712 2 C s
10 -0.497794 1 C s 34 -0.437478 2 C px
14 -0.406256 1 C s 7 -0.381307 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558062D+01
MO Center= -5.8D-03, 3.6D-01, -9.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.124938 3 Cl pz 63 2.104334 3 Cl pz
111 2.106765 5 Cl pz 108 2.085578 5 Cl pz
69 -1.494688 3 Cl pz 114 -1.477155 5 Cl pz
64 1.061904 3 Cl px 61 1.051608 3 Cl px
109 1.053038 5 Cl px 106 1.042449 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569112D+01
MO Center= 7.8D-01, 2.9D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.207446 3 Cl py 62 2.188555 3 Cl py
64 -1.982544 3 Cl px 61 -1.965191 3 Cl px
68 -1.570988 3 Cl py 67 1.403138 3 Cl px
109 1.149645 5 Cl px 106 1.139103 5 Cl px
110 1.020953 5 Cl py 107 1.011708 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569470D+01
MO Center= -2.8D-02, 3.6D-01, -8.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.146358 5 Cl pz 66 2.124059 3 Cl pz
108 -2.127052 5 Cl pz 63 2.105713 3 Cl pz
114 1.518613 5 Cl pz 69 -1.507686 3 Cl pz
109 -1.038863 5 Cl px 106 -1.029523 5 Cl px
64 1.014303 3 Cl px 61 1.005547 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584589D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.586466 1 C s 41 -2.348433 2 C s
109 -1.917877 5 Cl px 106 -1.903342 5 Cl px
110 -1.793451 5 Cl py 107 -1.779999 5 Cl py
111 1.440461 5 Cl pz 108 1.429582 5 Cl pz
112 1.373212 5 Cl px 65 1.312173 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664438D+01
MO Center= -3.8D-01, 3.6D-01, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.143268 5 Cl py 110 2.143008 5 Cl py
106 -1.727962 5 Cl px 109 -1.728008 5 Cl px
113 -1.642647 5 Cl py 62 1.386972 3 Cl py
65 1.385823 3 Cl py 61 1.343283 3 Cl px
64 1.342611 3 Cl px 112 1.321107 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718339D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.925202 2 C s 14 -2.577066 1 C s
37 -2.543545 2 C s 10 1.951442 1 C s
60 1.959866 3 Cl s 61 -1.771982 3 Cl px
64 -1.762224 3 Cl px 62 -1.747093 3 Cl py
65 -1.737314 3 Cl py 107 1.699813 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148793D+02
MO Center= 2.5D-01, 3.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.467240 3 Cl s 101 1.236716 5 Cl s
55 -1.179230 3 Cl s 57 -1.115317 3 Cl s
100 -0.994122 5 Cl s 102 -0.938875 5 Cl s
58 0.764456 3 Cl s 103 0.641894 5 Cl s
14 0.561115 1 C s 76 -0.444738 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149882D+02
MO Center= -2.9D-01, 3.8D-01, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.467852 5 Cl s 56 -1.237795 3 Cl s
100 -1.179361 5 Cl s 102 -1.118514 5 Cl s
55 0.994353 3 Cl s 57 0.944457 3 Cl s
103 0.770683 5 Cl s 58 -0.652544 3 Cl s
76 0.573205 3 Cl s 121 -0.484555 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007459D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007076D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.963146D+00
MO Center= 6.0D-01, -8.9D-01, -6.3D-02, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.561091 2 C s 29 0.460555 2 C s
1 0.051543 1 C s 2 0.042782 1 C s
14 -0.034076 1 C s 41 0.029052 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959213D+00
MO Center= -5.5D-01, -9.1D-01, 5.2D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560897 1 C s 2 0.460276 1 C s
28 -0.051777 2 C s 29 -0.042041 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237740D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610031 3 Cl s 57 0.496261 3 Cl s
56 -0.326373 3 Cl s 55 -0.121764 3 Cl s
59 0.062942 3 Cl s 76 0.051546 3 Cl s
14 -0.040631 1 C s 60 -0.029798 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.199892D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610103 5 Cl s 102 0.496228 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062915 5 Cl s 121 0.040081 5 Cl s
105 -0.029931 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064337D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.817890 3 Cl py 61 0.718000 3 Cl px
63 -0.576780 3 Cl pz 65 0.220665 3 Cl py
64 0.193711 3 Cl px 66 -0.155612 3 Cl pz
68 0.036279 3 Cl py 67 0.031836 3 Cl px
69 -0.025578 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053201D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.870583 3 Cl py 61 0.855106 3 Cl px
65 -0.234805 3 Cl py 64 0.230630 3 Cl px
63 -0.170016 3 Cl pz 66 -0.045855 3 Cl pz
68 -0.038299 3 Cl py 67 0.037591 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053087D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.075280 3 Cl pz 61 0.520557 3 Cl px
62 0.301312 3 Cl py 66 0.290007 3 Cl pz
64 0.140396 3 Cl px 65 0.081265 3 Cl py
69 0.047287 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026554D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.976179 5 Cl py 106 -0.743200 5 Cl px
110 0.263366 5 Cl py 109 -0.200511 5 Cl px
108 0.109146 5 Cl pz 113 0.043352 5 Cl py
112 -0.032999 5 Cl px 111 0.029448 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015721D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071349 5 Cl pz 106 0.535802 5 Cl px
107 0.288139 5 Cl py 111 0.288947 5 Cl pz
109 0.144508 5 Cl px 110 0.077712 5 Cl py
114 0.047172 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.014972D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.823551 5 Cl px 107 0.693902 5 Cl py
108 -0.598498 5 Cl pz 109 0.222115 5 Cl px
110 0.187146 5 Cl py 111 -0.161416 5 Cl pz
112 0.036226 5 Cl px 113 0.030532 5 Cl py
114 -0.026329 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.429526D-01
MO Center= 9.8D-01, -1.1D-01, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.495288 3 Cl s 60 0.450109 3 Cl s
58 -0.327184 3 Cl s 14 0.274314 1 C s
33 0.227445 2 C s 76 -0.206659 3 Cl s
57 -0.177107 3 Cl s 104 0.141039 5 Cl s
6 0.135082 1 C s 105 0.125744 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.973288D-01
MO Center= -8.8D-01, 6.3D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483001 5 Cl s 105 0.445230 5 Cl s
103 -0.320356 5 Cl s 59 -0.237790 3 Cl s
6 0.225880 1 C s 60 -0.208482 3 Cl s
102 -0.174038 5 Cl s 58 0.155094 3 Cl s
121 -0.147979 5 Cl s 41 0.146133 2 C s
Vector 15 Occ=1.000000D+00 E=-6.726158D-01
MO Center= -2.9D-01, -5.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.321826 5 Cl s 6 0.320200 1 C s
105 -0.318677 5 Cl s 33 0.275357 2 C s
103 0.208126 5 Cl s 59 -0.197500 3 Cl s
60 -0.196164 3 Cl s 10 0.192320 1 C s
37 0.144762 2 C s 58 0.126254 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.168589D-01
MO Center= 2.5D-01, -4.3D-01, -6.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.273808 3 Cl s 41 -0.270511 2 C s
33 0.260650 2 C s 14 0.236041 1 C s
59 -0.220096 3 Cl s 37 0.218664 2 C s
6 -0.197746 1 C s 10 -0.172092 1 C s
91 -0.167535 4 H s 71 -0.160953 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.436705D-01
MO Center= 2.9D-01, -3.3D-01, -5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.250448 3 Cl py 7 0.195463 1 C px
34 -0.188083 2 C px 60 0.171564 3 Cl s
116 0.169753 5 Cl py 62 -0.166601 3 Cl py
70 0.140863 3 Cl px 3 0.138662 1 C px
72 -0.137182 3 Cl pz 30 -0.130493 2 C px
Vector 18 Occ=1.000000D+00 E=-4.218726D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.287896 2 C s 115 0.261708 5 Cl px
8 0.241869 1 C py 14 -0.235790 1 C s
116 -0.234637 5 Cl py 105 -0.196181 5 Cl s
106 -0.170136 5 Cl px 4 0.160618 1 C py
107 0.153489 5 Cl py 37 -0.146768 2 C s
Vector 19 Occ=1.000000D+00 E=-3.672318D-01
MO Center= 6.9D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.352313 3 Cl pz 63 -0.217025 3 Cl pz
75 0.181471 3 Cl pz 70 0.175571 3 Cl px
36 0.168762 2 C pz 69 0.159511 3 Cl pz
117 0.150116 5 Cl pz 9 0.138626 1 C pz
61 -0.108185 3 Cl px 32 0.107106 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.371961D-01
MO Center= 1.3D+00, -6.6D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484658 1 C s 41 -0.471831 2 C s
70 0.405212 3 Cl px 71 -0.312877 3 Cl py
61 -0.249452 3 Cl px 73 0.229425 3 Cl px
62 0.195396 3 Cl py 67 0.186365 3 Cl px
74 -0.184203 3 Cl py 37 0.182756 2 C s
Vector 21 Occ=1.000000D+00 E=-3.204479D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371945 5 Cl pz 72 -0.274231 3 Cl pz
108 -0.229723 5 Cl pz 120 0.212521 5 Cl pz
115 0.186174 5 Cl px 63 0.169183 3 Cl pz
114 0.169591 5 Cl pz 75 -0.160079 3 Cl pz
70 -0.136272 3 Cl px 9 0.128885 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.852738D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.487119 2 C s 14 0.468002 1 C s
115 0.356938 5 Cl px 116 0.330515 5 Cl py
117 -0.267576 5 Cl pz 118 0.232662 5 Cl px
106 -0.219230 5 Cl px 119 0.210169 5 Cl py
107 -0.206283 5 Cl py 120 -0.172984 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.323209D-01
MO Center= -2.4D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291735 5 Cl pz 72 0.219428 3 Cl pz
9 -0.209435 1 C pz 120 0.207372 5 Cl pz
36 -0.190922 2 C pz 13 -0.178584 1 C pz
108 -0.176458 5 Cl pz 40 -0.160924 2 C pz
75 0.159686 3 Cl pz 115 0.146101 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.626568D-01
MO Center= 5.5D-01, -7.1D-01, -8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.359875 2 C s 76 -0.325152 3 Cl s
121 0.315196 5 Cl s 35 -0.261600 2 C py
71 0.258617 3 Cl py 16 -0.255162 1 C py
39 -0.251255 2 C py 74 0.222784 3 Cl py
42 0.202261 2 C px 38 0.191693 2 C px
Vector 25 Occ=0.000000D+00 E=-4.545432D-02
MO Center= 1.1D-01, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.474663 1 C pz 44 -0.469487 2 C pz
40 -0.421316 2 C pz 13 0.382298 1 C pz
36 -0.276011 2 C pz 9 0.249213 1 C pz
15 0.234100 1 C px 42 -0.230908 2 C px
38 -0.209221 2 C px 11 0.189706 1 C px
Vector 26 Occ=0.000000D+00 E=-3.023034D-02
MO Center= 4.1D-01, 2.1D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.390205 2 C s 76 -1.952907 3 Cl s
121 -1.147198 5 Cl s 14 0.749468 1 C s
37 0.592247 2 C s 78 0.590319 3 Cl py
16 0.515244 1 C py 77 0.504456 3 Cl px
42 0.484628 2 C px 43 0.486550 2 C py
Vector 27 Occ=0.000000D+00 E=-1.057532D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.540458 4 H s 14 -1.700029 1 C s
10 -0.770986 1 C s 15 0.749626 1 C px
121 0.642524 5 Cl s 16 0.600723 1 C py
92 0.577070 4 H s 17 -0.536655 1 C pz
76 -0.495352 3 Cl s 123 -0.367445 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.342640D-03
MO Center= -6.8D-02, 2.1D-01, -2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.882389 1 C s 41 -7.827933 2 C s
121 -3.111584 5 Cl s 16 2.285248 1 C py
76 1.824518 3 Cl s 42 1.558766 2 C px
43 -1.246052 2 C py 93 1.233003 4 H s
17 -1.050727 1 C pz 123 1.028399 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.396129D-02
MO Center= 1.0D+00, -4.7D-03, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681634 1 C s 76 -4.379033 3 Cl s
42 2.860525 2 C px 121 2.484096 5 Cl s
43 2.390624 2 C py 16 -2.284958 1 C py
44 -2.070651 2 C pz 93 -1.684705 4 H s
15 1.574462 1 C px 78 1.219815 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.900253D-02
MO Center= -1.3D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.438592 2 C s 14 -8.081670 1 C s
15 -3.996391 1 C px 42 -2.837843 2 C px
17 1.935125 1 C pz 93 -1.496322 4 H s
121 -1.385391 5 Cl s 44 1.370148 2 C pz
123 0.902495 5 Cl py 119 -0.403481 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.834429D-02
MO Center= 7.5D-02, -2.5D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.537746 3 Cl pz 17 0.429478 1 C pz
124 0.362193 5 Cl pz 77 0.270639 3 Cl px
75 -0.260929 3 Cl pz 120 -0.232905 5 Cl pz
15 0.212722 1 C px 122 0.181908 5 Cl px
13 -0.158862 1 C pz 78 0.145239 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.465693D-02
MO Center= -1.5D-01, 1.1D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.770454 2 C s 14 -2.150614 1 C s
121 -1.685612 5 Cl s 16 1.610686 1 C py
42 -1.392382 2 C px 15 -1.272976 1 C px
78 -0.997687 3 Cl py 122 -0.843819 5 Cl px
77 0.780302 3 Cl px 44 0.721813 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.878754D-02
MO Center= 4.1D-01, -8.1D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093495 3 Cl pz 17 -0.775128 1 C pz
77 0.543933 3 Cl px 124 -0.503193 5 Cl pz
75 -0.389219 3 Cl pz 15 -0.378343 1 C px
78 0.292592 3 Cl py 44 0.265694 2 C pz
120 0.260819 5 Cl pz 122 -0.251782 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.989112D-02
MO Center= -1.3D-01, 8.8D-02, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.474016 1 C s 76 -2.377306 3 Cl s
93 -1.883103 4 H s 43 1.427688 2 C py
42 1.206871 2 C px 16 -1.150794 1 C py
44 -0.987852 2 C pz 92 -0.857263 4 H s
41 -0.757940 2 C s 122 0.608048 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.931555D-02
MO Center= -6.4D-01, -1.8D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.484819 2 C s 14 -11.759926 1 C s
76 -4.567183 3 Cl s 43 2.964742 2 C py
15 -1.762316 1 C px 16 -1.618173 1 C py
17 1.321303 1 C pz 93 1.289633 4 H s
10 1.231575 1 C s 123 -1.219407 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.185102D-02
MO Center= -7.5D-01, -2.2D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.476233 5 Cl pz 17 -0.982132 1 C pz
122 0.734478 5 Cl px 44 -0.727206 2 C pz
79 0.725830 3 Cl pz 15 -0.478731 1 C px
120 -0.417224 5 Cl pz 123 0.388869 5 Cl py
77 0.364989 3 Cl px 42 -0.349057 2 C px
Vector 37 Occ=0.000000D+00 E= 1.009610D-01
MO Center= -5.0D-02, -9.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.608023 1 C s 41 -11.497156 2 C s
15 4.578708 1 C px 16 4.023376 1 C py
121 -3.876522 5 Cl s 93 3.856860 4 H s
17 -3.364506 1 C pz 122 -1.514578 5 Cl px
43 -0.992084 2 C py 77 0.914593 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.133292D-01
MO Center= -8.6D-01, -1.2D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.953607 1 C s 121 4.838955 5 Cl s
16 -4.148434 1 C py 41 -3.966757 2 C s
15 3.887451 1 C px 76 -3.282371 3 Cl s
42 3.169073 2 C px 93 -3.052653 4 H s
43 2.455008 2 C py 44 -2.241846 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.192645D-01
MO Center= 5.0D-01, -1.2D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.658776 2 C s 14 -12.775639 1 C s
16 -7.012301 1 C py 43 5.896774 2 C py
76 -5.166155 3 Cl s 93 -3.988870 4 H s
121 3.900553 5 Cl s 42 -3.488469 2 C px
17 2.955041 1 C pz 15 -2.150357 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355101D-01
MO Center= 2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.851533 2 C pz 17 -3.430564 1 C pz
42 1.915998 2 C px 79 -1.845531 3 Cl pz
15 -1.696285 1 C px 124 1.352846 5 Cl pz
43 1.027294 2 C py 77 -0.922739 3 Cl px
16 -0.901615 1 C py 122 0.673960 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.389829D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.772706 4 H s 41 -6.096689 2 C s
15 4.387274 1 C px 14 -2.994336 1 C s
17 -2.757411 1 C pz 16 2.125042 1 C py
92 1.323116 4 H s 43 1.158224 2 C py
121 1.122422 5 Cl s 37 0.936941 2 C s
Vector 42 Occ=0.000000D+00 E= 1.602775D-01
MO Center= 3.5D-01, -5.2D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.436430 1 C s 76 -14.998337 3 Cl s
41 -13.274141 2 C s 42 12.269144 2 C px
44 -7.558371 2 C pz 121 -7.133629 5 Cl s
43 5.363077 2 C py 15 3.698070 1 C px
78 3.211455 3 Cl py 123 2.258638 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.748607D-01
MO Center= 1.3D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.196928 2 C s 14 63.234880 1 C s
15 16.707500 1 C px 42 16.015550 2 C px
17 -8.512049 1 C pz 44 -8.074925 2 C pz
76 2.714363 3 Cl s 77 -1.960609 3 Cl px
93 1.464440 4 H s 122 -1.074762 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.153838D-01
MO Center= 1.3D-01, -6.9D-02, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.248476 3 Cl s 121 -21.622693 5 Cl s
41 -16.101391 2 C s 43 -14.294757 2 C py
16 13.543744 1 C py 42 -9.246595 2 C px
44 8.446129 2 C pz 14 8.285473 1 C s
15 -8.067674 1 C px 123 4.795659 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.259719D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.345535 1 C s 41 -25.292088 2 C s
121 12.935600 5 Cl s 16 -12.690079 1 C py
42 9.614882 2 C px 15 8.755686 1 C px
44 -6.514412 2 C pz 43 6.334985 2 C py
93 -5.802103 4 H s 92 -4.807896 4 H s
Vector 46 Occ=0.000000D+00 E= 2.811446D-01
MO Center= -2.2D-01, -3.9D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.288343 2 C s 14 32.599584 1 C s
15 8.936594 1 C px 42 7.610833 2 C px
17 -5.951285 1 C pz 16 5.504659 1 C py
10 -5.457572 1 C s 121 -4.607899 5 Cl s
37 4.461740 2 C s 93 3.694691 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351026D-01
MO Center= 8.1D-02, 1.4D-02, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.317305 3 Cl d 0 88 0.300323 3 Cl d 1
133 -0.255468 5 Cl d 1 75 -0.216863 3 Cl pz
131 -0.216364 5 Cl d -1 134 0.208292 5 Cl d 2
89 -0.202058 3 Cl d 2 51 0.197619 2 C d -1
24 0.190556 1 C d -1 132 -0.181362 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.383375D-01
MO Center= 3.6D-01, -6.6D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.148323 1 C s 41 -6.418287 2 C s
42 4.782300 2 C px 76 -3.860516 3 Cl s
16 -3.562614 1 C py 44 -3.053840 2 C pz
93 -3.036280 4 H s 43 2.465843 2 C py
92 -2.005418 4 H s 78 1.385035 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.591417D-01
MO Center= 7.6D-01, 2.1D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.536398 3 Cl d -1 79 -0.492228 3 Cl pz
75 0.453320 3 Cl pz 44 0.331380 2 C pz
124 -0.290728 5 Cl pz 120 0.282941 5 Cl pz
131 0.259064 5 Cl d -1 89 -0.248336 3 Cl d 2
77 -0.244281 3 Cl px 73 0.227647 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.652699D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.270350 2 C s 14 4.840020 1 C s
42 2.228446 2 C px 16 1.362434 1 C py
77 -1.286270 3 Cl px 73 1.096079 3 Cl px
118 -1.086790 5 Cl px 37 1.020343 2 C s
119 1.014471 5 Cl py 121 -0.975123 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793098D-01
MO Center= 5.4D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.749843 2 C s 76 -5.045066 3 Cl s
14 -3.465069 1 C s 43 2.326295 2 C py
92 1.347252 4 H s 74 1.267943 3 Cl py
15 0.978008 1 C px 93 0.927750 4 H s
123 -0.864522 5 Cl py 44 -0.813421 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.868501D-01
MO Center= 8.5D-03, 2.0D-01, -5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.836354 3 Cl pz 79 -0.670418 3 Cl pz
73 0.411176 3 Cl px 132 -0.378475 5 Cl d 0
77 -0.331236 3 Cl px 72 -0.326934 3 Cl pz
120 -0.312927 5 Cl pz 133 -0.312800 5 Cl d 1
87 -0.298256 3 Cl d 0 88 -0.285776 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.906601D-01
MO Center= -1.8D-01, 2.8D-01, 1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.656602 1 C s 41 -8.462073 2 C s
76 4.131354 3 Cl s 121 -3.974213 5 Cl s
16 2.434020 1 C py 43 -2.371871 2 C py
37 1.621271 2 C s 119 1.284590 5 Cl py
11 -1.265799 1 C px 78 -1.133291 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.036891D-01
MO Center= -4.1D-01, 3.9D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.994733 3 Cl pz 79 -0.930485 3 Cl pz
44 0.797369 2 C pz 17 -0.752757 1 C pz
124 0.502289 5 Cl pz 73 0.497024 3 Cl px
77 -0.465528 3 Cl px 42 0.414539 2 C px
131 -0.408702 5 Cl d -1 72 -0.396436 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.110260D-01
MO Center= -5.2D-01, 3.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.783726 3 Cl s 10 3.638747 1 C s
37 -2.641513 2 C s 42 -2.306589 2 C px
14 -2.152366 1 C s 15 -2.068768 1 C px
119 2.044521 5 Cl py 41 2.022853 2 C s
121 -1.743470 5 Cl s 92 -1.648576 4 H s
Vector 56 Occ=0.000000D+00 E= 4.210391D-01
MO Center= -4.0D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.461995 5 Cl pz 124 -0.988840 5 Cl pz
75 0.957603 3 Cl pz 118 0.718637 5 Cl px
117 -0.668007 5 Cl pz 73 0.486215 3 Cl px
122 -0.487181 5 Cl px 72 -0.479503 3 Cl pz
79 -0.455949 3 Cl pz 119 0.392638 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.217780D-01
MO Center= -4.8D-01, -1.1D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.761621 1 C s 37 1.636407 2 C s
118 -1.171904 5 Cl px 73 1.162468 3 Cl px
92 -0.992257 4 H s 76 -0.952095 3 Cl s
11 -0.889584 1 C px 10 -0.748440 1 C s
15 0.676987 1 C px 120 0.651404 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.588115D-01
MO Center= 7.9D-02, -2.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.429376 2 C s 76 -6.178407 3 Cl s
16 -4.021011 1 C py 43 3.063198 2 C py
14 -3.043186 1 C s 37 2.548351 2 C s
93 -2.387476 4 H s 121 1.945790 5 Cl s
74 1.871076 3 Cl py 17 1.660756 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.667748D-01
MO Center= -1.2D-01, 1.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.253470 5 Cl pz 75 -1.072237 3 Cl pz
124 -0.821470 5 Cl pz 79 0.625109 3 Cl pz
118 0.626674 5 Cl px 117 -0.578412 5 Cl pz
73 -0.535622 3 Cl px 72 0.481138 3 Cl pz
122 -0.409639 5 Cl px 119 0.335988 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.932292D-01
MO Center= -1.2D-01, 2.2D-01, 6.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.779820 1 C s 41 -7.722518 2 C s
76 -7.744452 3 Cl s 42 6.043752 2 C px
16 -4.567544 1 C py 121 4.223518 5 Cl s
15 4.143587 1 C px 44 -3.983857 2 C pz
43 3.584773 2 C py 93 -2.239951 4 H s
Vector 61 Occ=0.000000D+00 E= 4.995038D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.149129 1 C pz 17 -0.971031 1 C pz
124 0.636045 5 Cl pz 11 0.580776 1 C px
9 -0.576586 1 C pz 120 -0.515615 5 Cl pz
15 -0.513049 1 C px 75 -0.475802 3 Cl pz
79 0.392100 3 Cl pz 40 0.376329 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.107339D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.523130 1 C py 121 -8.382767 5 Cl s
14 -7.396264 1 C s 76 6.142964 3 Cl s
43 -5.520532 2 C py 92 5.489848 4 H s
42 -3.851449 2 C px 93 3.833470 4 H s
44 3.408007 2 C pz 41 2.695451 2 C s
Vector 63 Occ=0.000000D+00 E= 5.641720D-01
MO Center= 4.1D-01, -7.4D-01, -6.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.441622 3 Cl s 14 -7.236774 1 C s
10 -6.239731 1 C s 38 -5.623982 2 C px
37 5.220459 2 C s 11 -5.109166 1 C px
42 -4.402629 2 C px 43 -3.235571 2 C py
41 3.142897 2 C s 44 3.067484 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.834908D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.843378 2 C pz 44 -1.747597 2 C pz
17 1.253573 1 C pz 79 0.977388 3 Cl pz
38 0.915560 2 C px 42 -0.910980 2 C px
75 -0.884931 3 Cl pz 13 -0.868904 1 C pz
15 0.632421 1 C px 36 -0.634417 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.850121D-01
MO Center= 4.8D-01, -1.0D+00, 2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.642226 2 C s 14 -9.597680 1 C s
76 -8.162772 3 Cl s 121 8.087446 5 Cl s
16 -5.394032 1 C py 43 3.286638 2 C py
12 -2.957803 1 C py 39 2.449524 2 C py
92 -2.293739 4 H s 93 -2.018541 4 H s
Vector 66 Occ=0.000000D+00 E= 5.980538D-01
MO Center= -5.9D-01, -1.1D+00, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.400860 1 C s 41 -4.088204 2 C s
14 3.800790 1 C s 76 -2.762070 3 Cl s
92 -2.673799 4 H s 42 2.652344 2 C px
37 1.893233 2 C s 93 1.881129 4 H s
43 1.817738 2 C py 44 -1.815180 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.494623D-01
MO Center= -1.6D-01, -5.8D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.380336 1 C pz 40 -0.857822 2 C pz
11 0.816747 1 C px 17 -0.813135 1 C pz
41 0.772670 2 C s 120 -0.764760 5 Cl pz
44 0.692230 2 C pz 14 -0.559600 1 C s
124 0.533100 5 Cl pz 15 -0.502930 1 C px
Vector 68 Occ=0.000000D+00 E= 6.506746D-01
MO Center= 1.2D-01, -3.3D-01, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.429951 2 C s 14 -5.263498 1 C s
76 -4.338520 3 Cl s 121 2.896530 5 Cl s
10 2.745255 1 C s 38 2.184653 2 C px
16 -2.164814 1 C py 43 1.812701 2 C py
37 -1.307574 2 C s 40 -1.304910 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.963848D-01
MO Center= -8.9D-01, -2.7D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.502383 5 Cl s 16 -5.369974 1 C py
76 -4.742654 3 Cl s 15 3.944830 1 C px
43 3.568062 2 C py 10 2.875416 1 C s
42 2.456294 2 C px 41 -2.310987 2 C s
44 -2.187031 2 C pz 92 -1.972745 4 H s
Vector 70 Occ=0.000000D+00 E= 7.360075D-01
MO Center= 1.7D-01, -5.5D-01, 6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.505346 2 C s 14 -9.642364 1 C s
76 -9.355098 3 Cl s 43 3.311937 2 C py
121 3.288530 5 Cl s 12 -2.395522 1 C py
91 -1.977154 4 H s 10 1.654154 1 C s
77 1.479635 3 Cl px 16 -1.353132 1 C py
Vector 71 Occ=0.000000D+00 E= 7.598972D-01
MO Center= 1.9D-01, -5.1D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.920401 1 C s 41 -15.010078 2 C s
10 -8.866986 1 C s 37 8.762394 2 C s
42 6.688511 2 C px 76 -5.296680 3 Cl s
15 4.971677 1 C px 38 -4.586948 2 C px
44 -3.976955 2 C pz 11 -3.589367 1 C px
Vector 72 Occ=0.000000D+00 E= 7.971243D-01
MO Center= 5.3D-02, -6.7D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.633221 2 C s 14 -18.551199 1 C s
10 8.117016 1 C s 15 -6.431760 1 C px
37 -5.942215 2 C s 42 -5.666806 2 C px
121 -3.840567 5 Cl s 44 3.196211 2 C pz
17 2.816162 1 C pz 38 2.645756 2 C px
Vector 73 Occ=0.000000D+00 E= 8.346414D-01
MO Center= -1.2D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.021079 1 C s 41 -18.736453 2 C s
37 10.112919 2 C s 10 -7.588062 1 C s
42 4.716872 2 C px 15 4.341443 1 C px
11 -3.735095 1 C px 121 -2.961406 5 Cl s
17 -2.891899 1 C pz 38 -2.671520 2 C px
Vector 74 Occ=0.000000D+00 E= 8.496394D-01
MO Center= 1.4D-01, -8.1D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.171599 2 C pz 13 -0.771653 1 C pz
75 -0.747731 3 Cl pz 99 0.611931 4 H pz
38 0.536751 2 C px 44 -0.503669 2 C pz
11 -0.458740 1 C px 24 0.443323 1 C d -1
87 -0.436628 3 Cl d 0 79 0.434425 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.899317D-01
MO Center= -5.7D-01, -8.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.315229 1 C pz 99 -0.768676 4 H pz
40 -0.695816 2 C pz 11 0.656853 1 C px
120 -0.611257 5 Cl pz 53 -0.419698 2 C d 1
131 0.419981 5 Cl d -1 17 -0.408581 1 C pz
97 -0.384477 4 H px 12 0.351676 1 C py
Vector 76 Occ=0.000000D+00 E= 9.911354D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.887874 5 Cl s 76 -3.333289 3 Cl s
37 -2.917168 2 C s 11 2.391130 1 C px
14 -2.125969 1 C s 10 1.978013 1 C s
16 -1.965457 1 C py 60 1.495434 3 Cl s
43 1.375927 2 C py 42 1.357169 2 C px
Vector 77 Occ=0.000000D+00 E= 1.081696D+00
MO Center= 1.1D+00, -4.3D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.549567 3 Cl s 60 -4.980863 3 Cl s
14 -4.866271 1 C s 37 3.784303 2 C s
42 -2.897532 2 C px 43 -2.809574 2 C py
59 2.549093 3 Cl s 16 2.258206 1 C py
44 2.200019 2 C pz 41 -2.116140 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138584D+00
MO Center= -1.1D+00, -2.9D-01, 5.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.534180 2 C s 11 -5.245771 1 C px
105 -4.686457 5 Cl s 41 -4.593986 2 C s
10 -4.101105 1 C s 121 4.107917 5 Cl s
15 2.647520 1 C px 38 -2.594322 2 C px
13 2.293330 1 C pz 12 2.114610 1 C py
Vector 79 Occ=0.000000D+00 E= 1.138984D+00
MO Center= -4.1D-01, -8.8D-01, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.103573 2 C s 11 1.998907 1 C px
105 1.501796 5 Cl s 41 1.466395 2 C s
40 -1.336116 2 C pz 10 1.327455 1 C s
121 -1.316119 5 Cl s 25 -1.228004 1 C d 0
15 -1.067700 1 C px 99 1.036126 4 H pz
Vector 80 Occ=0.000000D+00 E= 1.205368D+00
MO Center= 3.7D-01, -8.0D-01, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.133415 1 C s 14 -9.097787 1 C s
37 -6.777062 2 C s 41 6.468666 2 C s
38 6.076044 2 C px 11 4.242905 1 C px
60 -4.143428 3 Cl s 40 -3.371064 2 C pz
42 -2.741908 2 C px 13 -2.303536 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.213725D+00
MO Center= 1.8D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.370188 2 C d 0 26 0.900741 1 C d 1
13 -0.895671 1 C pz 53 0.882950 2 C d 1
40 0.804255 2 C pz 24 0.709083 1 C d -1
27 -0.710176 1 C d 2 25 0.703451 1 C d 0
50 -0.663985 2 C d -2 11 -0.583303 1 C px
Vector 82 Occ=0.000000D+00 E= 1.255969D+00
MO Center= -3.3D-01, -8.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.012139 2 C s 14 8.429372 1 C s
10 -7.757017 1 C s 41 -6.598779 2 C s
92 -3.254283 4 H s 12 -3.070552 1 C py
105 2.777515 5 Cl s 60 -2.756111 3 Cl s
38 -2.473316 2 C px 39 2.402036 2 C py
Vector 83 Occ=0.000000D+00 E= 1.330068D+00
MO Center= -4.6D-01, -7.2D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.549326 1 C s 105 -2.500796 5 Cl s
37 2.154335 2 C s 16 -2.107670 1 C py
33 -1.760797 2 C s 121 1.750948 5 Cl s
38 -1.582968 2 C px 6 -1.487879 1 C s
42 1.493479 2 C px 92 -1.473447 4 H s
Vector 84 Occ=0.000000D+00 E= 1.433385D+00
MO Center= -7.0D-01, -1.2D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.893245 1 C s 91 -5.077316 4 H s
14 -4.920687 1 C s 92 -3.260256 4 H s
41 3.213172 2 C s 37 -3.101636 2 C s
121 3.090427 5 Cl s 98 -2.445047 4 H py
16 -2.224001 1 C py 12 -1.750048 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452026D+00
MO Center= 4.8D-02, -1.0D+00, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.829478 2 C s 10 6.321433 1 C s
37 -6.102068 2 C s 14 -5.448959 1 C s
38 2.912552 2 C px 11 2.538235 1 C px
6 1.754073 1 C s 76 -1.685668 3 Cl s
40 -1.591607 2 C pz 121 1.537109 5 Cl s
Vector 86 Occ=0.000000D+00 E= 1.693648D+00
MO Center= 2.8D-01, -9.1D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.076174 1 C s 41 -9.710442 2 C s
37 9.403520 2 C s 10 -4.920059 1 C s
42 3.373656 2 C px 60 -3.345888 3 Cl s
23 3.238216 1 C d -2 50 2.800258 2 C d -2
15 2.762154 1 C px 91 -2.117231 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143625D+00
MO Center= 4.3D-01, 3.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.482289 3 Cl pz 69 1.361584 3 Cl pz
117 -1.060373 5 Cl pz 114 0.998825 5 Cl pz
75 0.862393 3 Cl pz 70 -0.741645 3 Cl px
67 0.680599 3 Cl px 120 0.592368 5 Cl pz
63 -0.533633 3 Cl pz 115 -0.530242 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.192306D+00
MO Center= 7.0D-01, 3.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.147194 2 C s 14 -1.565164 1 C s
37 -1.568778 2 C s 71 -1.374152 3 Cl py
70 1.245080 3 Cl px 10 1.218787 1 C s
67 -1.173619 3 Cl px 68 1.136647 3 Cl py
38 0.880573 2 C px 73 -0.818700 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.201950D+00
MO Center= -4.8D-01, 4.5D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.516068 5 Cl pz 114 -1.370637 5 Cl pz
72 -1.123732 3 Cl pz 69 0.987905 3 Cl pz
120 -0.922313 5 Cl pz 115 0.755154 5 Cl px
75 0.685553 3 Cl pz 112 -0.682788 5 Cl px
70 -0.558569 3 Cl px 108 0.533384 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.222818D+00
MO Center= -1.1D-01, 3.6D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.773548 1 C s 41 -1.550967 2 C s
76 -1.426643 3 Cl s 91 -1.217969 4 H s
15 1.192067 1 C px 42 1.108956 2 C px
115 -1.026052 5 Cl px 37 0.928357 2 C s
112 0.890151 5 Cl px 116 -0.894266 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.243201D+00
MO Center= 1.2D+00, 2.2D-01, -6.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.681258 3 Cl d -1 83 0.541514 3 Cl d 1
84 -0.475275 3 Cl d 2 86 -0.455042 3 Cl d -1
88 -0.357309 3 Cl d 1 89 0.314735 3 Cl d 2
127 -0.254585 5 Cl d 0 82 0.226077 3 Cl d 0
117 -0.187583 5 Cl pz 114 0.168887 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254207D+00
MO Center= 1.4D-01, 3.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.894567 5 Cl py 113 -0.806057 5 Cl py
14 -0.701605 1 C s 42 -0.684025 2 C px
76 0.672759 3 Cl s 119 -0.532820 5 Cl py
70 0.495516 3 Cl px 41 0.490347 2 C s
82 0.484048 3 Cl d 0 91 0.465734 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276705D+00
MO Center= -1.2D+00, 4.1D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.754234 5 Cl d 0 132 -0.500178 5 Cl d 0
125 -0.405916 5 Cl d -2 128 0.393250 5 Cl d 1
126 -0.366105 5 Cl d -1 130 0.270207 5 Cl d -2
133 -0.259079 5 Cl d 1 72 0.249274 3 Cl pz
44 -0.247750 2 C pz 131 0.245930 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303636D+00
MO Center= -6.5D-01, 3.1D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.941221 2 C s 14 6.398793 1 C s
15 1.515546 1 C px 42 1.383555 2 C px
37 1.084708 2 C s 71 1.015824 3 Cl py
17 -0.994514 1 C pz 16 0.878467 1 C py
116 -0.822343 5 Cl py 10 -0.789695 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313523D+00
MO Center= -2.7D-01, 4.2D-01, 2.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.881155 5 Cl s 41 1.779473 2 C s
16 1.380471 1 C py 115 1.166751 5 Cl px
71 -0.977793 3 Cl py 112 -0.976350 5 Cl px
76 -0.865170 3 Cl s 37 -0.755566 2 C s
116 -0.693715 5 Cl py 93 0.686705 4 H s
Vector 96 Occ=0.000000D+00 E= 2.369267D+00
MO Center= 3.8D-01, 2.9D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.623189 3 Cl d 0 87 -0.551238 3 Cl d 0
126 -0.462576 5 Cl d -1 81 -0.399058 3 Cl d -1
131 0.371645 5 Cl d -1 80 -0.369120 3 Cl d -2
86 0.353421 3 Cl d -1 128 -0.339375 5 Cl d 1
85 0.326602 3 Cl d -2 129 0.306538 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417341D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647849 5 Cl d -1 131 -0.585860 5 Cl d -1
82 0.470396 3 Cl d 0 87 -0.468175 3 Cl d 0
128 0.408064 5 Cl d 1 129 -0.386521 5 Cl d 2
133 -0.373093 5 Cl d 1 134 0.351885 5 Cl d 2
13 -0.326467 1 C pz 40 0.312244 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426626D+00
MO Center= 3.8D-01, 2.6D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.646704 2 C s 76 -4.426220 3 Cl s
14 -4.043624 1 C s 121 3.691171 5 Cl s
37 -3.113146 2 C s 16 -2.487041 1 C py
43 2.163395 2 C py 10 2.109947 1 C s
71 -1.119193 3 Cl py 60 1.108251 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429008D+00
MO Center= 4.1D-01, 2.2D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.785548 3 Cl s 121 -2.467588 5 Cl s
16 2.147810 1 C py 14 -2.042418 1 C s
43 -2.050917 2 C py 42 -1.825560 2 C px
10 -1.783474 1 C s 44 1.461323 2 C pz
37 1.360654 2 C s 15 -1.159000 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456361D+00
MO Center= -6.3D-01, 2.1D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.892783 1 C s 37 -3.624050 2 C s
11 1.915180 1 C px 38 1.803798 2 C px
14 -1.661943 1 C s 91 -1.492080 4 H s
13 -0.937170 1 C pz 16 0.865469 1 C py
40 -0.818966 2 C pz 93 0.789739 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555368D+00
MO Center= -4.4D-01, -3.3D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.955755 1 C s 41 -3.692443 2 C s
91 2.083062 4 H s 12 1.861896 1 C py
60 -1.523641 3 Cl s 105 -1.406372 5 Cl s
37 1.330295 2 C s 121 -0.922177 5 Cl s
71 0.903500 3 Cl py 38 0.781716 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596373D+00
MO Center= 5.6D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.964319 1 C pz 36 0.951606 2 C pz
32 -0.794408 2 C pz 5 -0.787547 1 C pz
7 0.480675 1 C px 34 0.474376 2 C px
40 -0.469735 2 C pz 3 -0.394899 1 C px
30 -0.396286 2 C px 72 -0.344342 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.724281D+00
MO Center= -5.0D-01, -1.0D+00, 5.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.021258 1 C s 41 -9.336661 2 C s
10 -6.223484 1 C s 91 4.188455 4 H s
42 1.983820 2 C px 15 1.487808 1 C px
37 1.472343 2 C s 98 1.314452 4 H py
12 1.293733 1 C py 38 -1.266926 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743132D+00
MO Center= 2.9D-01, -1.2D-01, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.633826 2 C s 14 4.903335 1 C s
10 -4.396265 1 C s 41 -4.043427 2 C s
60 -4.003204 3 Cl s 105 2.730041 5 Cl s
39 2.112908 2 C py 71 1.896606 3 Cl py
12 -1.738937 1 C py 116 -1.732206 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767454D+00
MO Center= -4.9D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.179925 1 C pz 36 -1.184922 2 C pz
5 -0.805987 1 C pz 32 0.805204 2 C pz
7 0.590423 1 C px 34 -0.592453 2 C px
44 -0.497021 2 C pz 17 0.493749 1 C pz
40 0.485556 2 C pz 13 -0.461800 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950721D+00
MO Center= -4.8D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.948283 2 C s 41 -3.672700 2 C s
14 2.766634 1 C s 10 -2.468626 1 C s
91 -1.746543 4 H s 12 -1.309732 1 C py
11 -1.270125 1 C px 15 1.154525 1 C px
38 -1.107040 2 C px 35 1.033342 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995906D+00
MO Center= 3.7D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.576501 1 C d 0 48 -0.477404 2 C d 1
47 -0.432038 2 C d 0 21 0.409211 1 C d 1
52 0.408147 2 C d 0 25 -0.350671 1 C d 0
53 0.339077 2 C d 1 40 -0.328024 2 C pz
49 0.329117 2 C d 2 22 -0.269251 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.998803D+00
MO Center= 1.6D-01, -8.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.817501 2 C s 14 -4.648967 1 C s
37 -3.507635 2 C s 10 2.918337 1 C s
15 -1.808932 1 C px 42 -1.440149 2 C px
11 1.347813 1 C px 35 -1.239210 2 C py
60 1.080171 3 Cl s 17 0.915833 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.121336D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.666193 1 C d -1 46 0.516624 2 C d -1
24 -0.409719 1 C d -1 47 -0.369599 2 C d 0
45 0.319629 2 C d -2 22 -0.301864 1 C d 2
18 0.278169 1 C d -2 21 0.269775 1 C d 1
13 -0.267429 1 C pz 96 -0.232824 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.134821D+00
MO Center= -2.0D-01, -8.4D-01, 3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.990057 2 C s 14 5.583364 1 C s
37 4.910690 2 C s 10 -3.688002 1 C s
91 1.783492 4 H s 60 -1.450087 3 Cl s
8 1.276663 1 C py 42 1.276077 2 C px
11 -1.247622 1 C px 15 1.138887 1 C px
Vector 111 Occ=0.000000D+00 E= 3.217168D+00
MO Center= -5.3D-01, -9.0D-01, 5.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.240776 5 Cl s 8 -1.505334 1 C py
37 -1.427526 2 C s 11 1.407971 1 C px
116 -1.358326 5 Cl py 115 1.115884 5 Cl px
7 0.999779 1 C px 23 1.002568 1 C d -2
4 0.874567 1 C py 41 0.866356 2 C s
Vector 112 Occ=0.000000D+00 E= 3.289569D+00
MO Center= 2.5D-01, -8.6D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.684321 1 C s 14 -2.895327 1 C s
91 -2.273074 4 H s 41 2.095895 2 C s
60 -2.094396 3 Cl s 34 1.356245 2 C px
8 -1.061009 1 C py 71 0.986901 3 Cl py
98 -0.946155 4 H py 70 0.936192 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.310873D+00
MO Center= 1.0D-01, -8.5D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.554273 1 C s 14 -3.499982 1 C s
37 -2.929405 2 C s 41 2.086385 2 C s
34 1.169042 2 C px 105 -1.125599 5 Cl s
11 0.976675 1 C px 92 0.929442 4 H s
42 -0.862221 2 C px 16 0.842272 1 C py
Vector 114 Occ=0.000000D+00 E= 3.332625D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.719794 2 C d -1 51 -0.588093 2 C d -1
24 0.575739 1 C d -1 19 -0.536054 1 C d -1
45 0.357798 2 C d -2 52 0.348989 2 C d 0
50 -0.340794 2 C d -2 40 -0.303127 2 C pz
23 0.284410 1 C d -2 18 -0.282463 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.392588D+00
MO Center= -2.8D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.897543 2 C s 10 -5.089736 1 C s
14 4.743086 1 C s 41 -4.321292 2 C s
38 -2.469919 2 C px 11 -1.944466 1 C px
7 -1.521623 1 C px 42 1.461204 2 C px
13 1.179319 1 C pz 40 1.125790 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.557362D+00
MO Center= 4.7D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.686598 1 C pz 40 -0.661215 2 C pz
52 -0.628258 2 C d 0 47 0.608837 2 C d 0
48 0.507628 2 C d 1 53 -0.504195 2 C d 1
25 -0.500067 1 C d 0 20 0.493078 1 C d 0
21 0.486563 1 C d 1 26 -0.484168 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.563485D+00
MO Center= -1.1D-01, -8.6D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.934960 2 C s 14 -4.336800 1 C s
38 2.655579 2 C px 60 -2.495447 3 Cl s
11 2.466477 1 C px 37 -2.390466 2 C s
10 2.215440 1 C s 91 2.150227 4 H s
7 1.974814 1 C px 27 1.744071 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.731059D+00
MO Center= -7.1D-05, -9.5D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.390905 2 C s 14 -2.570358 1 C s
23 -1.928833 1 C d -2 121 1.797457 5 Cl s
76 -1.576055 3 Cl s 50 -1.453209 2 C d -2
16 -1.258290 1 C py 12 -1.242456 1 C py
39 1.183109 2 C py 37 -1.055970 2 C s
Vector 119 Occ=0.000000D+00 E= 3.844950D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018453 4 H pz 99 -0.853467 4 H pz
94 0.509621 4 H px 97 -0.427191 4 H px
13 0.349555 1 C pz 19 0.316883 1 C d -1
20 -0.310718 1 C d 0 24 -0.300898 1 C d -1
25 0.300306 1 C d 0 95 0.273622 4 H py
Vector 120 Occ=0.000000D+00 E= 3.950285D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.414292 1 C s 37 -2.944854 2 C s
11 2.579102 1 C px 38 1.922144 2 C px
121 1.193054 5 Cl s 40 -1.091698 2 C pz
13 -1.055279 1 C pz 97 -1.059206 4 H px
94 1.041946 4 H px 12 -0.876606 1 C py
Vector 121 Occ=0.000000D+00 E= 4.366503D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.687995 1 C s 7 -1.343796 1 C px
37 -1.331150 2 C s 91 -1.330466 4 H s
34 -1.260039 2 C px 76 -1.073006 3 Cl s
60 1.060846 3 Cl s 121 0.991405 5 Cl s
92 -0.909141 4 H s 98 -0.880480 4 H py
Vector 122 Occ=0.000000D+00 E= 4.798660D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.951375 1 C s 41 1.649335 2 C s
14 -1.357636 1 C s 92 -1.358480 4 H s
7 1.249090 1 C px 16 -1.253258 1 C py
34 1.135718 2 C px 60 -1.038236 3 Cl s
8 0.966205 1 C py 121 0.941370 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.583510D+00
MO Center= 2.5D-01, 3.4D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.541839 1 C s 58 2.447663 3 Cl s
103 2.058504 5 Cl s 57 -2.046176 3 Cl s
76 -1.963907 3 Cl s 102 -1.725070 5 Cl s
59 -1.594214 3 Cl s 60 1.399147 3 Cl s
104 -1.341777 5 Cl s 121 -1.269101 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.683395D+00
MO Center= -2.9D-01, 3.7D-01, 4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.474394 3 Cl s 103 2.468190 5 Cl s
58 -2.092743 3 Cl s 121 -2.076078 5 Cl s
102 -2.051915 5 Cl s 57 1.734607 3 Cl s
104 -1.633388 5 Cl s 14 -1.438264 1 C s
59 1.386127 3 Cl s 105 1.338387 5 Cl s
Vector 125 Occ=0.000000D+00 E= 2.316748D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668188 2 C s 28 -1.545136 2 C s
14 1.445789 1 C s 2 1.408822 1 C s
1 -1.305055 1 C s 41 -1.202409 2 C s
42 0.558425 2 C px 91 0.533866 4 H s
33 -0.525466 2 C s 37 0.472395 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377352D+01
MO Center= -7.3D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718411 1 C s 1 -1.554890 1 C s
29 -1.450840 2 C s 28 1.313000 2 C s
6 -0.673953 1 C s 33 0.554107 2 C s
10 -0.494959 1 C s 34 -0.438426 2 C px
14 -0.427653 1 C s 7 -0.383841 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558138D+01
MO Center= -1.6D-02, 3.6D-01, -8.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.117972 3 Cl pz 111 2.113749 5 Cl pz
63 2.097443 3 Cl pz 108 2.092506 5 Cl pz
69 -1.489786 3 Cl pz 114 -1.482115 5 Cl pz
64 1.058343 3 Cl px 109 1.056575 5 Cl px
61 1.048086 3 Cl px 106 1.045957 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569479D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.125879 3 Cl py 62 -2.107703 3 Cl py
64 2.055886 3 Cl px 61 2.037945 3 Cl px
68 1.512812 3 Cl py 67 -1.455399 3 Cl px
109 -1.259416 5 Cl px 106 -1.247922 5 Cl px
110 -1.085759 5 Cl py 107 -1.075970 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569548D+01
MO Center= -8.5D-03, 3.6D-01, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.203215 5 Cl pz 108 -2.183404 5 Cl pz
66 2.152917 3 Cl pz 63 2.134318 3 Cl pz
114 1.558802 5 Cl pz 69 -1.527906 3 Cl pz
109 -0.925607 5 Cl px 106 -0.917307 5 Cl px
64 0.836837 3 Cl px 61 0.829634 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584768D+01
MO Center= -7.8D-01, 4.2D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.592639 1 C s 41 -2.357702 2 C s
109 -1.903382 5 Cl px 106 -1.888981 5 Cl px
110 -1.783963 5 Cl py 107 -1.770617 5 Cl py
111 1.430675 5 Cl pz 108 1.419891 5 Cl pz
112 1.362945 5 Cl px 65 1.334999 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664707D+01
MO Center= -3.8D-01, 3.6D-01, 9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.139657 5 Cl py 110 2.139369 5 Cl py
106 -1.727371 5 Cl px 109 -1.727402 5 Cl px
113 -1.639889 5 Cl py 62 1.392612 3 Cl py
65 1.391445 3 Cl py 61 1.342949 3 Cl px
64 1.342238 3 Cl px 112 1.320583 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718566D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.927857 2 C s 14 -2.580744 1 C s
37 -2.544008 2 C s 10 1.953481 1 C s
60 1.958839 3 Cl s 61 -1.768164 3 Cl px
64 -1.758387 3 Cl px 62 -1.747402 3 Cl py
65 -1.737609 3 Cl py 107 1.702476 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148803D+02
MO Center= 2.5D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464538 3 Cl s 101 1.239915 5 Cl s
55 -1.177058 3 Cl s 57 -1.113255 3 Cl s
100 -0.996691 5 Cl s 102 -0.941312 5 Cl s
58 0.763033 3 Cl s 103 0.643574 5 Cl s
14 0.560463 1 C s 76 -0.443479 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149891D+02
MO Center= -2.8D-01, 3.8D-01, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.465152 5 Cl s 56 -1.240993 3 Cl s
100 -1.177190 5 Cl s 102 -1.116464 5 Cl s
55 0.996922 3 Cl s 57 0.946888 3 Cl s
103 0.769283 5 Cl s 58 -0.654213 3 Cl s
76 0.574167 3 Cl s 121 -0.483919 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.995 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.988 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.998 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.994 0.999 0.982 0.997 0.996 0.864 0.865 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.991 0.994 0.987 0.992 0.989 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.980 0.819 0.828 0.996 0.964 0.995 0.988 0.985 0.987
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 79 78 80
overlap 0.996 0.991 0.994 0.998 0.997 0.997 0.997 0.934 0.934 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 0.996 0.994 0.936 0.934 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.965 0.966 1.000 1.000 0.980 0.981 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 110 109
overlap 0.998 0.998 0.939 0.942 0.998 0.966 0.957 0.979 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.873 0.867 0.988 0.991 0.996 0.993 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.03248815 y = 0.02996524 z = 0.00749302
moments of inertia (a.u.)
------------------
279.510497991179 51.990587077424 321.515170318600
51.990587077424 833.650689632680 5.500142270572
321.515170318600 5.500142270572 789.030826827914
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.165015 0.566533 2.020915 -2.422433
1 0 1 0 -0.216156 1.113568 -0.401413 -0.928311
1 0 0 1 -0.023879 -0.564295 -0.886524 1.426941
2 2 0 0 -27.111155 -180.526008 -175.255823 328.670676
2 1 1 0 1.316303 13.161913 10.279976 -22.125586
2 1 0 1 -0.917066 79.419446 77.902055 -158.238566
2 0 2 0 -25.905306 -47.917774 -42.066458 64.078927
2 0 1 1 -1.285991 2.388181 2.448206 -6.122378
2 0 0 2 -27.437767 -54.775021 -53.342625 80.679879
Line search:
step= 1.00 grad=-7.8D-08 hess= 1.4D-08 energy= -996.686349 mode=accept
new step= 1.00 predicted energy= -996.686349
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 C 6.0000 -0.56305748 -0.91025707 0.52526485
2 C 6.0000 0.61001447 -0.88680300 -0.06825582
3 Cl 17.0000 1.58175480 0.21661079 -0.84834645
4 H 1.0000 -0.97277680 -1.81241418 0.97267594
5 Cl 17.0000 -1.61651137 0.49536176 0.67425083
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 170.3336704650
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.4224333144 -0.9283113671 1.4269409718
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 250.9
Time prior to 1st pass: 250.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863490154 -1.17D+03 6.05D-06 7.35D-09 253.4
6.08D-06 7.23D-09
d= 0,ls=0.0,diis 2 -996.6863490050 1.04D-08 3.36D-06 2.58D-08 255.8
3.35D-06 2.48D-08
Total DFT energy = -996.686349004999
One electron energy = -1711.592320214766
Coulomb energy = 611.697670212637
Exchange-Corr. energy = -67.125369467886
Nuclear repulsion energy = 170.333670465016
Numeric. integr. density = 46.999998204882
Total iterative time = 4.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007469D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007083D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.976010D+00
MO Center= 6.1D-01, -8.9D-01, -6.8D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562931 2 C s 29 0.462410 2 C s
14 -0.036643 1 C s 41 0.030778 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958820D+00
MO Center= -5.6D-01, -9.1D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563238 1 C s 2 0.462087 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238756D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609829 3 Cl s 57 0.496359 3 Cl s
56 -0.326384 3 Cl s 55 -0.121767 3 Cl s
59 0.063188 3 Cl s 76 0.051807 3 Cl s
14 -0.040926 1 C s 60 -0.029971 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200536D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609978 5 Cl s 102 0.496288 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063064 5 Cl s 121 0.040195 5 Cl s
105 -0.030022 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065488D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.903227 3 Cl py 61 0.627482 3 Cl px
63 -0.554509 3 Cl pz 65 0.243677 3 Cl py
64 0.169291 3 Cl px 66 -0.149601 3 Cl pz
68 0.040104 3 Cl py 67 0.027834 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055494D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.916232 3 Cl px 62 -0.786524 3 Cl py
64 0.247114 3 Cl px 63 -0.244317 3 Cl pz
65 -0.212127 3 Cl py 66 -0.065895 3 Cl pz
67 0.040372 3 Cl px 68 -0.034672 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053809D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.072639 3 Cl pz 61 0.533284 3 Cl px
62 0.288036 3 Cl py 66 0.289284 3 Cl pz
64 0.143823 3 Cl px 65 0.077681 3 Cl py
69 0.047196 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028340D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.957746 5 Cl py 106 -0.764275 5 Cl px
110 0.258390 5 Cl py 109 -0.206193 5 Cl px
108 0.124872 5 Cl pz 113 0.042613 5 Cl py
112 -0.034001 5 Cl px 111 0.033689 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.016027D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071716 5 Cl pz 106 0.535375 5 Cl px
111 0.289037 5 Cl pz 107 0.287494 5 Cl py
109 0.144388 5 Cl px 110 0.077536 5 Cl py
114 0.047197 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015464D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.804236 5 Cl px 107 0.719305 5 Cl py
108 -0.594713 5 Cl pz 109 0.216899 5 Cl px
110 0.193993 5 Cl py 111 -0.160391 5 Cl pz
112 0.035389 5 Cl px 113 0.031664 5 Cl py
114 -0.026173 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.517314D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.491897 3 Cl s 60 0.440707 3 Cl s
58 -0.324117 3 Cl s 14 0.282054 1 C s
33 0.252035 2 C s 76 -0.216061 3 Cl s
57 -0.174636 3 Cl s 6 0.136315 1 C s
104 0.131253 5 Cl s 42 0.126112 2 C px
Vector 14 Occ=1.000000D+00 E=-8.009578D-01
MO Center= -8.9D-01, 6.4D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485514 5 Cl s 105 0.448888 5 Cl s
103 -0.322017 5 Cl s 59 -0.235737 3 Cl s
6 0.224923 1 C s 60 -0.205244 3 Cl s
102 -0.174402 5 Cl s 58 0.153342 3 Cl s
121 -0.150978 5 Cl s 41 0.131675 2 C s
Vector 15 Occ=1.000000D+00 E=-6.834967D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.318337 5 Cl s 105 -0.313098 5 Cl s
6 0.300286 1 C s 33 0.300072 2 C s
59 -0.220875 3 Cl s 60 -0.216765 3 Cl s
103 0.206271 5 Cl s 37 0.170431 2 C s
10 0.168909 1 C s 58 0.141154 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.257498D-01
MO Center= 2.7D-01, -4.1D-01, -2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275103 3 Cl s 41 -0.268297 2 C s
33 0.266555 2 C s 14 0.232145 1 C s
37 0.224156 2 C s 59 -0.221827 3 Cl s
6 -0.219076 1 C s 10 -0.183893 1 C s
71 -0.173981 3 Cl py 91 -0.161471 4 H s
Vector 17 Occ=1.000000D+00 E=-4.517417D-01
MO Center= 2.4D-01, -4.5D-01, 8.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.256894 3 Cl py 34 -0.204058 2 C px
7 0.188159 1 C px 62 -0.170444 3 Cl py
60 0.158127 3 Cl s 91 -0.154068 4 H s
116 0.145679 5 Cl py 30 -0.138196 2 C px
3 0.136224 1 C px 68 0.126373 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.338732D-01
MO Center= -8.2D-01, -2.5D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.320134 2 C s 14 -0.263270 1 C s
115 0.248289 5 Cl px 116 -0.234653 5 Cl py
8 0.223048 1 C py 105 -0.202951 5 Cl s
37 -0.171384 2 C s 106 -0.161744 5 Cl px
107 0.153133 5 Cl py 104 -0.151339 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.731600D-01
MO Center= 7.4D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.349476 3 Cl pz 63 -0.215660 3 Cl pz
36 0.188376 2 C pz 75 0.176151 3 Cl pz
70 0.174130 3 Cl px 69 0.158543 3 Cl pz
117 0.135183 5 Cl pz 9 0.132651 1 C pz
32 0.117138 2 C pz 40 0.113757 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.514095D-01
MO Center= 1.0D+00, -1.1D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.396658 1 C s 70 0.389298 3 Cl px
41 -0.384973 2 C s 71 -0.265546 3 Cl py
61 -0.243367 3 Cl px 73 0.211302 3 Cl px
67 0.182179 3 Cl px 37 0.177336 2 C s
62 0.161778 3 Cl py 74 -0.152677 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.212669D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378874 5 Cl pz 72 -0.264596 3 Cl pz
108 -0.233879 5 Cl pz 120 0.215944 5 Cl pz
115 0.189637 5 Cl px 114 0.172682 5 Cl pz
63 0.163401 3 Cl pz 75 -0.154406 3 Cl pz
70 -0.131661 3 Cl px 9 0.127857 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.875463D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.480380 2 C s 14 0.455740 1 C s
115 0.351953 5 Cl px 116 0.336047 5 Cl py
117 -0.266568 5 Cl pz 118 0.228371 5 Cl px
106 -0.215931 5 Cl px 119 0.211456 5 Cl py
107 -0.210062 5 Cl py 120 -0.171182 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.385728D-01
MO Center= -1.2D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.286251 5 Cl pz 72 0.239825 3 Cl pz
36 -0.209883 2 C pz 120 0.198616 5 Cl pz
9 -0.187966 1 C pz 40 -0.178102 2 C pz
75 0.174144 3 Cl pz 108 -0.172949 5 Cl pz
13 -0.152626 1 C pz 63 -0.143373 3 Cl pz
Vector 24 Occ=1.000000D+00 E=-2.294064D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304810 3 Cl py 37 -0.294132 2 C s
35 0.284650 2 C py 39 0.247516 2 C py
74 -0.230172 3 Cl py 31 0.184686 2 C py
62 0.182926 3 Cl py 34 -0.171619 2 C px
33 -0.170299 2 C s 41 -0.163691 2 C s
Vector 25 Occ=0.000000D+00 E=-5.646514D-02
MO Center= 6.5D-03, -6.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.447845 1 C pz 44 -0.430175 2 C pz
40 -0.399425 2 C pz 13 0.394049 1 C pz
36 -0.270685 2 C pz 9 0.263761 1 C pz
15 0.221398 1 C px 42 -0.212197 2 C px
38 -0.198361 2 C px 11 0.196045 1 C px
Vector 26 Occ=0.000000D+00 E=-3.930438D-02
MO Center= 4.1D-01, 1.7D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.390819 2 C s 76 -1.811685 3 Cl s
121 -1.041835 5 Cl s 37 0.573747 2 C s
78 0.534981 3 Cl py 14 0.504810 1 C s
77 0.456834 3 Cl px 43 0.450969 2 C py
16 0.425877 1 C py 15 -0.422819 1 C px
Vector 27 Occ=0.000000D+00 E=-1.453815D-02
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.445952 4 H s 14 -1.514228 1 C s
10 -0.812755 1 C s 15 0.798748 1 C px
121 0.708068 5 Cl s 76 -0.660327 3 Cl s
16 0.577379 1 C py 17 -0.555306 1 C pz
92 0.556920 4 H s 123 -0.374362 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.379180D-03
MO Center= -6.6D-02, 4.5D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.590079 1 C s 41 -7.649150 2 C s
121 -3.101743 5 Cl s 16 2.377402 1 C py
76 1.810094 3 Cl s 42 1.557697 2 C px
43 -1.367416 2 C py 93 1.336864 4 H s
17 -1.082927 1 C pz 123 0.988848 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.983918D-02
MO Center= 9.0D-01, -8.3D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.402686 1 C s 76 -4.562437 3 Cl s
42 3.079060 2 C px 43 2.390730 2 C py
121 2.388402 5 Cl s 16 -2.343296 1 C py
44 -2.179712 2 C pz 93 -1.894144 4 H s
15 1.616942 1 C px 78 1.302966 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.229848D-02
MO Center= -2.1D-01, -6.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.740707 2 C s 14 -6.087760 1 C s
15 -3.298049 1 C px 42 -2.155783 2 C px
17 1.628406 1 C pz 121 -1.341003 5 Cl s
93 -1.126974 4 H s 44 0.891853 2 C pz
123 0.875802 5 Cl py 76 -0.717236 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.689993D-02
MO Center= 1.9D-01, -3.0D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.511009 3 Cl pz 17 0.355395 1 C pz
124 0.337152 5 Cl pz 75 -0.265149 3 Cl pz
77 0.258124 3 Cl px 44 0.228173 2 C pz
120 -0.216660 5 Cl pz 15 0.175779 1 C px
122 0.169711 5 Cl px 13 -0.158416 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.138923D-02
MO Center= 1.1D-01, 8.1D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.117340 2 C s 14 -1.962221 1 C s
121 -1.331759 5 Cl s 15 -1.129450 1 C px
16 1.108076 1 C py 42 -1.103251 2 C px
78 -0.999879 3 Cl py 77 0.861925 3 Cl px
122 -0.690452 5 Cl px 76 -0.562219 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.771907D-02
MO Center= 4.4D-02, 7.9D-02, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.427506 1 C s 76 -2.226077 3 Cl s
93 -2.053575 4 H s 16 -1.370451 1 C py
43 1.376860 2 C py 42 1.252289 2 C px
44 -0.990360 2 C pz 41 -0.875456 2 C s
92 -0.850758 4 H s 122 0.661687 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.792958D-02
MO Center= 2.6D-01, -7.6D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.035430 3 Cl pz 17 -0.762626 1 C pz
124 -0.564705 5 Cl pz 77 0.527400 3 Cl px
15 -0.376274 1 C px 75 -0.368081 3 Cl pz
44 0.319775 2 C pz 122 -0.296396 5 Cl px
120 0.280726 5 Cl pz 78 0.278497 3 Cl py
Vector 35 Occ=0.000000D+00 E= 8.281211D-02
MO Center= -6.8D-01, -3.2D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.078095 2 C s 14 -9.395521 1 C s
76 -5.047021 3 Cl s 43 3.583740 2 C py
16 -2.274424 1 C py 121 1.671290 5 Cl s
93 1.259409 4 H s 123 -1.250776 5 Cl py
10 1.172469 1 C s 17 1.028484 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.902370D-02
MO Center= -5.3D-01, -2.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.371723 5 Cl pz 44 -0.957928 2 C pz
79 0.903135 3 Cl pz 17 -0.782973 1 C pz
122 0.681393 5 Cl px 42 -0.458330 2 C px
77 0.449901 3 Cl px 120 -0.397562 5 Cl pz
15 -0.369171 1 C px 123 0.364018 5 Cl py
Vector 37 Occ=0.000000D+00 E= 9.793475D-02
MO Center= -8.0D-02, -8.7D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.605381 1 C s 41 -9.978493 2 C s
15 4.450739 1 C px 16 3.388913 1 C py
93 3.385541 4 H s 121 -3.401086 5 Cl s
17 -3.130430 1 C pz 122 -1.521955 5 Cl px
77 0.946814 3 Cl px 76 -0.850167 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.092687D-01
MO Center= -2.7D-01, 2.5D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.280973 1 C s 41 -5.817599 2 C s
42 3.202927 2 C px 15 2.607574 1 C px
121 2.021115 5 Cl s 123 -1.686913 5 Cl py
78 1.675060 3 Cl py 44 -1.507237 2 C pz
77 -1.279335 3 Cl px 93 -1.272397 4 H s
Vector 39 Occ=0.000000D+00 E= 1.130006D-01
MO Center= -3.2D-01, -1.4D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.231565 2 C s 16 -8.332654 1 C py
14 -7.207601 1 C s 121 6.374013 5 Cl s
43 6.173060 2 C py 76 -5.533225 3 Cl s
93 -5.016214 4 H s 17 1.988803 1 C pz
42 -1.116434 2 C px 44 -1.096399 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311728D-01
MO Center= 1.0D-01, -6.6D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.786443 2 C pz 17 3.490370 1 C pz
42 -1.882019 2 C px 79 1.800144 3 Cl pz
15 1.735098 1 C px 124 -1.438669 5 Cl pz
43 -1.007923 2 C py 16 0.921171 1 C py
77 0.898976 3 Cl px 122 -0.718044 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.363504D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.906468 2 C s 93 -6.813434 4 H s
15 -6.097761 1 C px 14 -4.419068 1 C s
17 3.623276 1 C pz 42 -3.081305 2 C px
16 -2.135361 1 C py 44 1.892870 2 C pz
43 -1.293418 2 C py 92 -1.275619 4 H s
Vector 42 Occ=0.000000D+00 E= 1.544625D-01
MO Center= 3.2D-01, -5.2D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.827725 1 C s 76 -15.615350 3 Cl s
42 11.999400 2 C px 41 -11.133641 2 C s
44 -7.552619 2 C pz 121 -6.306554 5 Cl s
43 5.844926 2 C py 15 3.339429 1 C px
78 3.239326 3 Cl py 123 2.175573 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.663646D-01
MO Center= -4.9D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.840972 2 C s 14 64.649728 1 C s
15 16.872288 1 C px 42 16.449086 2 C px
17 -8.605841 1 C pz 44 -8.237738 2 C pz
76 2.340756 3 Cl s 77 -1.948716 3 Cl px
93 1.124403 4 H s 122 -1.074628 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.129319D-01
MO Center= 1.6D-01, -1.4D-02, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.781148 3 Cl s 121 -21.005646 5 Cl s
41 -18.500791 2 C s 43 -13.799309 2 C py
16 12.824881 1 C py 14 10.991411 1 C s
42 -8.337130 2 C px 44 7.858205 2 C pz
15 -7.321039 1 C px 123 4.681656 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.219019D-01
MO Center= -5.2D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.018474 2 C s 14 23.603422 1 C s
121 14.269969 5 Cl s 16 -13.325787 1 C py
42 9.629229 2 C px 15 8.942712 1 C px
43 6.819686 2 C py 44 -6.651258 2 C pz
93 -5.825523 4 H s 76 -4.728755 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.693057D-01
MO Center= 2.9D-02, -3.2D-01, 7.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -36.312019 2 C s 14 35.177115 1 C s
15 9.174027 1 C px 42 8.689652 2 C px
17 -5.837488 1 C pz 10 -5.422660 1 C s
16 4.637534 1 C py 37 4.482805 2 C s
121 -4.264224 5 Cl s 44 -3.821342 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.291927D-01
MO Center= 2.1D-01, -4.5D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.324171 3 Cl d 0 88 0.311488 3 Cl d 1
133 -0.245338 5 Cl d 1 51 0.224791 2 C d -1
89 -0.215198 3 Cl d 2 75 -0.211238 3 Cl pz
134 0.194909 5 Cl d 2 131 -0.192219 5 Cl d -1
132 -0.182756 5 Cl d 0 24 0.178121 1 C d -1
Vector 48 Occ=0.000000D+00 E= 3.306488D-01
MO Center= 1.4D-01, -2.0D-01, -1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.642169 1 C s 76 -4.636545 3 Cl s
42 4.474158 2 C px 16 -4.440851 1 C py
93 -3.579151 4 H s 41 -3.117516 2 C s
44 -3.038736 2 C pz 43 2.986598 2 C py
92 -2.315155 4 H s 78 1.367605 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.534103D-01
MO Center= 8.2D-01, 2.0D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.543471 3 Cl d -1 79 0.501482 3 Cl pz
75 -0.448357 3 Cl pz 44 -0.375795 2 C pz
124 0.283604 5 Cl pz 120 -0.282152 5 Cl pz
131 -0.254592 5 Cl d -1 77 0.251086 3 Cl px
89 0.247439 3 Cl d 2 73 -0.226988 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.578346D-01
MO Center= 2.1D-01, 2.2D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.507458 2 C s 14 -2.693555 1 C s
42 -1.616098 2 C px 16 -1.337773 1 C py
77 1.236754 3 Cl px 73 -1.106480 3 Cl px
118 1.084895 5 Cl px 37 -1.041798 2 C s
43 0.947678 2 C py 92 -0.929606 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744385D-01
MO Center= 5.7D-01, 2.9D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.110748 2 C s 76 -5.017794 3 Cl s
14 -2.995792 1 C s 43 2.319188 2 C py
92 1.432801 4 H s 74 1.262775 3 Cl py
15 1.095927 1 C px 93 1.036196 4 H s
123 -0.907843 5 Cl py 44 -0.901961 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.846581D-01
MO Center= -4.8D-02, 2.1D-01, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.858861 3 Cl pz 79 -0.713743 3 Cl pz
73 0.421894 3 Cl px 132 -0.374124 5 Cl d 0
120 -0.355439 5 Cl pz 77 -0.352403 3 Cl px
72 -0.330180 3 Cl pz 124 0.323367 5 Cl pz
133 -0.319306 5 Cl d 1 87 -0.301483 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.872928D-01
MO Center= 2.1D-02, 2.2D-01, -6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.317988 1 C s 41 -6.765255 2 C s
121 -3.626956 5 Cl s 76 3.457763 3 Cl s
16 2.147417 1 C py 43 -2.055192 2 C py
37 1.814258 2 C s 11 -1.252948 1 C px
78 -1.138172 3 Cl py 119 1.024188 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.011090D-01
MO Center= -6.4D-01, 4.1D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.827612 3 Cl pz 79 0.825378 3 Cl pz
17 0.792496 1 C pz 44 -0.796423 2 C pz
124 -0.575867 5 Cl pz 120 0.452568 5 Cl pz
131 0.431016 5 Cl d -1 42 -0.424922 2 C px
73 -0.420958 3 Cl px 77 0.411208 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.042233D-01
MO Center= -7.2D-01, 5.0D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.734165 3 Cl s 10 3.350173 1 C s
121 -2.620967 5 Cl s 37 -2.421944 2 C s
119 2.181693 5 Cl py 43 -2.109590 2 C py
42 -1.849952 2 C px 15 -1.682507 1 C px
44 1.496432 2 C pz 92 -1.474760 4 H s
Vector 56 Occ=0.000000D+00 E= 4.184431D-01
MO Center= -4.0D-01, -1.6D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.787813 2 C s 76 -1.328298 3 Cl s
73 1.301385 3 Cl px 92 -1.061677 4 H s
118 -1.061342 5 Cl px 14 0.987606 1 C s
11 -0.967827 1 C px 10 -0.815160 1 C s
120 0.758191 5 Cl pz 39 0.734466 2 C py
Vector 57 Occ=0.000000D+00 E= 4.184843D-01
MO Center= -1.6D-01, 3.1D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.293219 5 Cl pz 75 1.157023 3 Cl pz
124 -0.864551 5 Cl pz 118 0.784063 5 Cl px
117 -0.596164 5 Cl pz 79 -0.573437 3 Cl pz
72 -0.548048 3 Cl pz 122 -0.506850 5 Cl px
73 0.427270 3 Cl px 119 0.388368 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.519581D-01
MO Center= 6.2D-03, -2.4D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.459524 2 C s 76 -6.585971 3 Cl s
14 -4.664446 1 C s 16 -4.667028 1 C py
43 3.335706 2 C py 93 -2.816751 4 H s
121 2.583173 5 Cl s 17 2.017667 1 C pz
37 2.019221 2 C s 74 1.811016 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.645638D-01
MO Center= -2.7D-01, 1.5D-01, 9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.336997 5 Cl pz 75 -0.998992 3 Cl pz
124 -0.881764 5 Cl pz 118 0.669093 5 Cl px
117 -0.614898 5 Cl pz 79 0.576798 3 Cl pz
73 -0.500031 3 Cl px 72 0.453481 3 Cl pz
122 -0.440754 5 Cl px 119 0.358415 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.841955D-01
MO Center= -1.8D-01, 1.9D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.288294 1 C s 76 -6.218587 3 Cl s
41 -5.075450 2 C s 42 4.723120 2 C px
16 -3.795630 1 C py 121 3.513349 5 Cl s
15 3.098654 1 C px 44 -3.089707 2 C pz
43 2.711902 2 C py 93 -2.138109 4 H s
Vector 61 Occ=0.000000D+00 E= 4.950413D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.011997 1 C pz 17 -0.816918 1 C pz
75 -0.588680 3 Cl pz 9 -0.541091 1 C pz
124 0.530403 5 Cl pz 40 0.522770 2 C pz
11 0.510217 1 C px 79 0.505097 3 Cl pz
15 -0.417240 1 C px 120 -0.395330 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.036966D-01
MO Center= -4.7D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.882171 1 C s 16 -8.165956 1 C py
121 7.811040 5 Cl s 76 -6.571345 3 Cl s
41 -5.892012 2 C s 43 5.665315 2 C py
92 -5.235698 4 H s 42 4.727223 2 C px
44 -3.885088 2 C pz 15 3.507337 1 C px
Vector 63 Occ=0.000000D+00 E= 5.409978D-01
MO Center= 6.0D-01, -1.1D+00, -3.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.935751 1 C s 41 -13.383214 2 C s
42 4.501342 2 C px 76 -4.451226 3 Cl s
10 4.369823 1 C s 15 4.195103 1 C px
38 4.142317 2 C px 92 2.855624 4 H s
17 -2.714694 1 C pz 11 2.610986 1 C px
Vector 64 Occ=0.000000D+00 E= 5.676548D-01
MO Center= 6.4D-02, -5.3D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.470111 3 Cl s 41 -9.938299 2 C s
121 -8.692282 5 Cl s 16 5.307900 1 C py
14 5.194702 1 C s 43 -4.401527 2 C py
11 -4.286937 1 C px 10 -4.042478 1 C s
37 3.352297 2 C s 38 -3.249226 2 C px
Vector 65 Occ=0.000000D+00 E= 5.729843D-01
MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.819431 2 C pz 44 -1.790630 2 C pz
17 1.376125 1 C pz 13 -1.009799 1 C pz
79 0.972210 3 Cl pz 38 0.918358 2 C px
42 -0.903776 2 C px 75 -0.897114 3 Cl pz
15 0.676757 1 C px 36 -0.597920 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.935244D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.334318 3 Cl s 92 -3.261173 4 H s
10 3.229062 1 C s 37 2.969810 2 C s
42 2.811467 2 C px 41 -2.464475 2 C s
14 2.372888 1 C s 43 2.060960 2 C py
12 -2.028501 1 C py 44 -1.960789 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.338031D-01
MO Center= -1.7D-01, -5.5D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.316927 1 C pz 11 0.821590 1 C px
41 0.821237 2 C s 17 -0.794580 1 C pz
120 -0.767248 5 Cl pz 40 -0.677436 2 C pz
14 -0.602951 1 C s 44 0.602995 2 C pz
124 0.546971 5 Cl pz 15 -0.522698 1 C px
Vector 68 Occ=0.000000D+00 E= 6.352786D-01
MO Center= 1.5D-01, -2.5D-01, -2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.667904 2 C s 14 -6.243215 1 C s
76 -4.543932 3 Cl s 10 3.514090 1 C s
38 2.465387 2 C px 121 2.276712 5 Cl s
37 -2.073316 2 C s 43 1.761484 2 C py
16 -1.677023 1 C py 40 -1.445567 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.884912D-01
MO Center= -7.9D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.409793 5 Cl s 16 -5.463788 1 C py
41 -4.723135 2 C s 15 4.222551 1 C px
76 -3.913688 3 Cl s 43 3.302922 2 C py
42 2.750568 2 C px 44 -2.264086 2 C pz
92 -2.203388 4 H s 10 1.864846 1 C s
Vector 70 Occ=0.000000D+00 E= 7.268190D-01
MO Center= 4.2D-02, -5.6D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.249496 2 C s 14 -10.846016 1 C s
76 -9.833596 3 Cl s 121 4.309151 5 Cl s
43 3.711671 2 C py 12 -2.428122 1 C py
10 2.351643 1 C s 91 -2.106737 4 H s
16 -1.977243 1 C py 77 1.512999 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.510290D-01
MO Center= 1.9D-01, -5.3D-01, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.106765 1 C s 41 -16.169196 2 C s
10 -9.687132 1 C s 37 9.329491 2 C s
42 7.032952 2 C px 76 -5.321129 3 Cl s
15 5.253167 1 C px 38 -4.847493 2 C px
44 -4.147327 2 C pz 11 -3.690430 1 C px
Vector 72 Occ=0.000000D+00 E= 7.776841D-01
MO Center= 6.7D-02, -5.9D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.588608 2 C s 14 19.047806 1 C s
10 -8.493942 1 C s 15 6.415959 1 C px
37 6.364340 2 C s 42 5.785895 2 C px
121 3.391677 5 Cl s 44 -3.241559 2 C pz
17 -2.882571 1 C pz 38 -2.802285 2 C px
Vector 73 Occ=0.000000D+00 E= 8.283967D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.649137 1 C s 41 -15.843159 2 C s
37 9.418585 2 C s 10 -6.802018 1 C s
42 4.080666 2 C px 15 3.600168 1 C px
11 -3.486087 1 C px 121 -3.256293 5 Cl s
16 2.739382 1 C py 17 -2.544229 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.444804D-01
MO Center= 1.7D-01, -8.3D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.209843 2 C pz 13 -0.851189 1 C pz
75 -0.766180 3 Cl pz 99 0.640722 4 H pz
38 0.564859 2 C px 44 -0.524296 2 C pz
11 -0.487351 1 C px 79 0.450133 3 Cl pz
87 -0.446852 3 Cl d 0 51 0.443103 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.811575D-01
MO Center= -6.0D-01, -8.2D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.347879 1 C pz 99 -0.720716 4 H pz
40 -0.704044 2 C pz 11 0.672102 1 C px
120 -0.646563 5 Cl pz 17 -0.435582 1 C pz
131 0.437097 5 Cl d -1 53 -0.433427 2 C d 1
12 0.359094 1 C py 52 -0.358686 2 C d 0
Vector 76 Occ=0.000000D+00 E= 9.807554D-01
MO Center= -6.3D-01, -5.9D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.949333 5 Cl s 76 -2.935900 3 Cl s
37 -2.441750 2 C s 11 2.212996 1 C px
14 -2.022277 1 C s 16 -1.912932 1 C py
12 -1.474464 1 C py 10 1.388142 1 C s
60 1.373739 3 Cl s 42 1.321440 2 C px
Vector 77 Occ=0.000000D+00 E= 1.071435D+00
MO Center= 1.1D+00, -7.3D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.770298 3 Cl s 60 -4.838373 3 Cl s
37 4.209293 2 C s 14 -4.039624 1 C s
43 -2.919037 2 C py 41 -2.862693 2 C s
42 -2.777976 2 C px 59 2.538073 3 Cl s
16 2.441909 1 C py 44 2.169362 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.131110D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.295297 1 C d 0 99 -1.031078 4 H pz
40 0.910711 2 C pz 24 -0.861840 1 C d -1
23 -0.738672 1 C d -2 13 -0.694593 1 C pz
53 0.618392 2 C d 1 38 0.605035 2 C px
26 0.601142 1 C d 1 51 0.588734 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.133289D+00
MO Center= -1.1D+00, -2.5D-01, 6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.919839 2 C s 11 -5.563189 1 C px
41 -4.855879 2 C s 105 -4.785709 5 Cl s
10 -4.375055 1 C s 121 4.274024 5 Cl s
15 2.828713 1 C px 38 -2.417219 2 C px
13 2.188510 1 C pz 104 2.093500 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.190239D+00
MO Center= 4.0D-01, -7.6D-01, 4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.380892 1 C s 14 -9.421833 1 C s
37 -7.039706 2 C s 41 6.422636 2 C s
38 6.293057 2 C px 11 4.437620 1 C px
60 -4.256807 3 Cl s 40 -3.471800 2 C pz
42 -2.858600 2 C px 13 -2.393546 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.203576D+00
MO Center= 1.4D-01, -8.1D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.359791 2 C d 0 13 -0.912086 1 C pz
26 0.910289 1 C d 1 53 0.872469 2 C d 1
40 0.767233 2 C pz 24 0.729978 1 C d -1
27 -0.719117 1 C d 2 25 0.688360 1 C d 0
50 -0.648777 2 C d -2 11 -0.537010 1 C px
Vector 82 Occ=0.000000D+00 E= 1.244401D+00
MO Center= -2.8D-01, -8.1D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.589061 2 C s 14 7.732794 1 C s
10 -7.108124 1 C s 41 -5.883568 2 C s
92 -3.263727 4 H s 60 -2.986604 3 Cl s
12 -2.938158 1 C py 105 2.641107 5 Cl s
39 2.505125 2 C py 16 -2.277225 1 C py
Vector 83 Occ=0.000000D+00 E= 1.315591D+00
MO Center= -4.8D-01, -6.8D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.918955 5 Cl s 16 1.996095 1 C py
10 -1.904710 1 C s 37 -1.786732 2 C s
14 -1.771422 1 C s 121 -1.776977 5 Cl s
6 1.659988 1 C s 33 1.610181 2 C s
38 1.516745 2 C px 12 -1.412955 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427372D+00
MO Center= -5.4D-01, -9.8D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.829643 1 C s 91 -4.466513 4 H s
92 -2.613101 4 H s 121 2.352505 5 Cl s
14 -2.226651 1 C s 98 -1.943584 4 H py
27 -1.722460 1 C d 2 11 -1.571684 1 C px
16 -1.567794 1 C py 8 -1.405123 1 C py
Vector 85 Occ=0.000000D+00 E= 1.438234D+00
MO Center= -2.2D-01, -1.2D+00, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.806035 1 C s 41 7.560044 2 C s
14 -6.788841 1 C s 37 -6.773795 2 C s
38 2.802362 2 C px 121 2.586109 5 Cl s
91 -2.516966 4 H s 92 -2.472680 4 H s
16 -2.260316 1 C py 11 2.165808 1 C px
Vector 86 Occ=0.000000D+00 E= 1.670537D+00
MO Center= 2.5D-01, -9.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.548210 1 C s 41 -10.126289 2 C s
37 9.723823 2 C s 10 -5.289756 1 C s
42 3.514056 2 C px 60 -3.329819 3 Cl s
23 3.251138 1 C d -2 15 2.869323 1 C px
50 2.762961 2 C d -2 44 -2.067079 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141598D+00
MO Center= 4.9D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.501066 3 Cl pz 69 1.378136 3 Cl pz
117 -1.033804 5 Cl pz 114 0.974799 5 Cl pz
75 0.874191 3 Cl pz 70 -0.751327 3 Cl px
67 0.689240 3 Cl px 120 0.576271 5 Cl pz
63 -0.540090 3 Cl pz 115 -0.516742 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184346D+00
MO Center= 8.8D-01, 3.3D-01, -5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.594894 2 C s 14 -1.973499 1 C s
37 -1.739933 2 C s 71 -1.468150 3 Cl py
10 1.314807 1 C s 70 1.262540 3 Cl px
67 -1.200355 3 Cl px 68 1.201584 3 Cl py
38 0.910873 2 C px 73 -0.852417 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200315D+00
MO Center= -5.1D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.529634 5 Cl pz 114 -1.383660 5 Cl pz
72 -1.094776 3 Cl pz 69 0.962138 3 Cl pz
120 -0.928336 5 Cl pz 115 0.762708 5 Cl px
112 -0.690014 5 Cl px 75 0.669967 3 Cl pz
70 -0.545134 3 Cl px 108 0.538597 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.217822D+00
MO Center= -1.1D-01, 3.5D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.786507 1 C s 41 -1.544896 2 C s
76 -1.347290 3 Cl s 15 1.175468 1 C px
91 -1.119191 4 H s 115 -1.073491 5 Cl px
42 1.046455 2 C px 112 0.930086 5 Cl px
37 0.875586 2 C s 121 0.867818 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237250D+00
MO Center= 1.3D+00, 2.1D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.692791 3 Cl d -1 83 0.543103 3 Cl d 1
84 -0.478617 3 Cl d 2 86 -0.466176 3 Cl d -1
88 -0.356429 3 Cl d 1 89 0.316398 3 Cl d 2
117 -0.225589 5 Cl pz 127 -0.224031 5 Cl d 0
82 0.220818 3 Cl d 0 114 0.202877 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250285D+00
MO Center= 3.7D-02, 3.2D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.957656 5 Cl py 14 0.917673 1 C s
113 0.860737 5 Cl py 42 0.774668 2 C px
76 -0.756855 3 Cl s 41 -0.704332 2 C s
119 0.572726 5 Cl py 91 -0.559719 4 H s
70 -0.542985 3 Cl px 82 -0.461811 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275339D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.764316 5 Cl d 0 132 -0.506439 5 Cl d 0
125 -0.408881 5 Cl d -2 128 0.401967 5 Cl d 1
126 -0.364000 5 Cl d -1 130 0.271328 5 Cl d -2
133 -0.265547 5 Cl d 1 44 -0.246361 2 C pz
72 0.247452 3 Cl pz 131 0.242632 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.299411D+00
MO Center= -2.6D-01, 2.9D-01, 5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.170811 2 C s 14 -6.282528 1 C s
15 -1.583448 1 C px 42 -1.321431 2 C px
37 -1.243411 2 C s 71 -1.195934 3 Cl py
76 -1.034932 3 Cl s 17 0.934912 1 C pz
68 0.843200 3 Cl py 10 0.733742 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308538D+00
MO Center= -7.2D-01, 4.5D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.022373 5 Cl s 16 -1.567390 1 C py
14 -1.258342 1 C s 115 -1.055509 5 Cl px
116 0.886473 5 Cl py 112 0.864783 5 Cl px
93 -0.765030 4 H s 113 -0.703208 5 Cl py
71 0.650471 3 Cl py 76 0.634521 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366523D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.620338 3 Cl d 0 87 -0.546932 3 Cl d 0
126 -0.473715 5 Cl d -1 81 -0.385431 3 Cl d -1
131 0.381639 5 Cl d -1 80 -0.363240 3 Cl d -2
86 0.343017 3 Cl d -1 128 -0.342609 5 Cl d 1
85 0.321322 3 Cl d -2 129 0.310716 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414069D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642854 5 Cl d -1 131 -0.581695 5 Cl d -1
82 0.479607 3 Cl d 0 87 -0.475414 3 Cl d 0
128 0.401155 5 Cl d 1 129 -0.382210 5 Cl d 2
133 -0.368018 5 Cl d 1 134 0.348680 5 Cl d 2
13 -0.327524 1 C pz 40 0.315988 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.420161D+00
MO Center= 3.5D-01, 2.5D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.541883 3 Cl s 121 -3.124406 5 Cl s
16 2.539278 1 C py 43 -2.417462 2 C py
10 -2.352125 1 C s 37 2.127405 2 C s
42 -1.884240 2 C px 44 1.588423 2 C pz
15 -1.252934 1 C px 14 -1.218873 1 C s
Vector 99 Occ=0.000000D+00 E= 2.422424D+00
MO Center= 5.7D-01, 2.2D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.474652 2 C s 14 -4.257384 1 C s
76 -3.626175 3 Cl s 121 3.154513 5 Cl s
37 -2.639433 2 C s 16 -2.041124 1 C py
43 1.729855 2 C py 10 1.601217 1 C s
71 -1.080340 3 Cl py 23 -0.990382 1 C d -2
Vector 100 Occ=0.000000D+00 E= 2.449074D+00
MO Center= -7.6D-01, 2.3D-01, 3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.650140 1 C s 37 -3.457548 2 C s
11 1.846169 1 C px 38 1.713774 2 C px
14 -1.325306 1 C s 91 -1.320820 4 H s
16 0.948796 1 C py 76 0.945846 3 Cl s
13 -0.931965 1 C pz 92 0.795815 4 H s
Vector 101 Occ=0.000000D+00 E= 2.546398D+00
MO Center= -4.5D-01, -3.7D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.472582 1 C s 41 -4.141949 2 C s
91 2.262974 4 H s 12 1.906045 1 C py
37 1.612644 2 C s 60 -1.462060 3 Cl s
105 -1.425244 5 Cl s 121 -0.929247 5 Cl s
71 0.870299 3 Cl py 42 0.815348 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588218D+00
MO Center= 1.1D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.026062 2 C pz 9 0.886007 1 C pz
32 -0.842517 2 C pz 5 -0.735450 1 C pz
34 0.511514 2 C px 40 -0.502365 2 C pz
7 0.441470 1 C px 30 -0.420310 2 C px
3 -0.368814 1 C px 72 -0.346067 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.708893D+00
MO Center= 1.2D-01, -9.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.157870 1 C s 41 -7.949844 2 C s
10 -4.959974 1 C s 91 3.811782 4 H s
60 2.011520 3 Cl s 39 -1.731955 2 C py
38 -1.616525 2 C px 12 1.598824 1 C py
42 1.509580 2 C px 40 1.272927 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734157D+00
MO Center= -2.7D-01, -2.0D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.178464 1 C s 41 -6.772591 2 C s
10 -6.023822 1 C s 37 5.576646 2 C s
60 -3.471311 3 Cl s 105 2.955959 5 Cl s
42 2.020549 2 C px 116 -1.975425 5 Cl py
71 1.713960 3 Cl py 39 1.561684 2 C py
Vector 105 Occ=0.000000D+00 E= 2.760622D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.239579 1 C pz 36 -1.124012 2 C pz
5 -0.855597 1 C pz 32 0.754667 2 C pz
7 0.619914 1 C px 34 -0.561884 2 C px
17 0.502563 1 C pz 44 -0.485497 2 C pz
13 -0.482313 1 C pz 40 0.457196 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921916D+00
MO Center= -3.8D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.239677 2 C s 41 -4.888869 2 C s
14 3.669084 1 C s 10 -3.314304 1 C s
91 -1.776484 4 H s 11 -1.697227 1 C px
15 1.575079 1 C px 12 -1.545307 1 C py
60 -1.278687 3 Cl s 13 1.265111 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.973841D+00
MO Center= 1.0D-01, -8.6D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.590022 2 C s 14 -3.673632 1 C s
37 -2.500889 2 C s 10 2.154795 1 C s
15 -1.449420 1 C px 42 -1.183631 2 C px
60 1.002605 3 Cl s 11 0.957691 1 C px
35 -0.933273 2 C py 26 0.896350 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974292D+00
MO Center= 8.2D-02, -9.2D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.618911 2 C s 20 -0.510671 1 C d 0
14 -0.495152 1 C s 21 -0.442176 1 C d 1
49 -0.428618 2 C d 2 48 0.419677 2 C d 1
47 0.415286 2 C d 0 52 -0.372757 2 C d 0
37 -0.347128 2 C s 46 0.331755 2 C d -1
Vector 109 Occ=0.000000D+00 E= 3.101524D+00
MO Center= -9.2D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.386398 2 C s 14 4.953554 1 C s
37 3.733039 2 C s 10 -2.972596 1 C s
91 1.780660 4 H s 8 1.122188 1 C py
42 1.073344 2 C px 60 -1.018858 3 Cl s
15 0.938930 1 C px 11 -0.904342 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103385D+00
MO Center= 3.7D-02, -9.3D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.581360 1 C d -1 46 0.575573 2 C d -1
47 -0.447643 2 C d 0 45 0.367823 2 C d -2
24 -0.315638 1 C d -1 52 0.309484 2 C d 0
22 -0.307853 1 C d 2 21 0.304120 1 C d 1
51 -0.272706 2 C d -1 13 -0.225316 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.208987D+00
MO Center= -3.7D-01, -8.9D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.357898 2 C s 105 -2.047414 5 Cl s
11 -1.575716 1 C px 41 -1.528742 2 C s
8 1.515271 1 C py 116 1.279213 5 Cl py
14 1.191406 1 C s 7 -1.096806 1 C px
23 -1.060234 1 C d -2 115 -0.991844 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273894D+00
MO Center= 6.8D-02, -9.3D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121431 3 Cl s 91 1.453409 4 H s
37 -1.419460 2 C s 10 -1.396569 1 C s
8 1.203329 1 C py 92 1.073146 4 H s
98 0.954361 4 H py 39 -0.908548 2 C py
16 0.903833 1 C py 70 -0.905742 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.288507D+00
MO Center= 1.1D-01, -7.9D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.896142 1 C s 14 -4.375145 1 C s
41 2.656189 2 C s 37 -2.497007 2 C s
91 -1.788697 4 H s 34 1.554335 2 C px
105 -1.485950 5 Cl s 38 1.051453 2 C px
42 -0.943104 2 C px 36 -0.894586 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.300539D+00
MO Center= -3.1D-02, -9.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.631334 2 C d -1 24 -0.623279 1 C d -1
19 0.613821 1 C d -1 51 0.555488 2 C d -1
13 -0.346886 1 C pz 40 0.347369 2 C pz
18 0.334395 1 C d -2 23 -0.318695 1 C d -2
50 0.318311 2 C d -2 20 -0.308387 1 C d 0
Vector 115 Occ=0.000000D+00 E= 3.360098D+00
MO Center= -4.1D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.030001 2 C s 10 -5.216917 1 C s
14 4.695002 1 C s 41 -4.281501 2 C s
38 -2.424897 2 C px 11 -1.918139 1 C px
42 1.468212 2 C px 7 -1.434885 1 C px
13 1.185293 1 C pz 40 1.059729 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.544729D+00
MO Center= 1.1D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.780768 2 C pz 52 0.649484 2 C d 0
47 -0.617975 2 C d 0 13 -0.581005 1 C pz
11 -0.557380 1 C px 53 0.508644 2 C d 1
27 -0.505659 1 C d 2 21 -0.493886 1 C d 1
48 -0.490032 2 C d 1 20 -0.481398 1 C d 0
Vector 117 Occ=0.000000D+00 E= 3.545289D+00
MO Center= -1.6D-01, -8.5D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.070065 2 C s 14 -4.526952 1 C s
38 2.756568 2 C px 37 -2.660960 2 C s
11 2.542261 1 C px 60 -2.449321 3 Cl s
10 2.399757 1 C s 91 2.225752 4 H s
7 2.031432 1 C px 27 1.757600 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.707570D+00
MO Center= -8.1D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.479337 2 C s 14 -2.720528 1 C s
23 -1.978792 1 C d -2 121 1.780978 5 Cl s
76 -1.520258 3 Cl s 50 -1.426868 2 C d -2
37 -1.248894 2 C s 16 -1.220355 1 C py
12 -1.156248 1 C py 39 1.129246 2 C py
Vector 119 Occ=0.000000D+00 E= 3.842558D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018178 4 H pz 99 -0.853922 4 H pz
94 0.509474 4 H px 97 -0.427408 4 H px
13 0.352679 1 C pz 19 0.319333 1 C d -1
20 -0.310187 1 C d 0 24 -0.302282 1 C d -1
25 0.299087 1 C d 0 95 0.273555 4 H py
Vector 120 Occ=0.000000D+00 E= 3.945844D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.429863 1 C s 37 -2.963465 2 C s
11 2.561516 1 C px 38 1.897485 2 C px
121 1.217250 5 Cl s 40 -1.076181 2 C pz
97 -1.067418 4 H px 13 -1.044468 1 C pz
94 1.041910 4 H px 12 -0.884079 1 C py
Vector 121 Occ=0.000000D+00 E= 4.350611D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.650835 1 C s 7 -1.365109 1 C px
91 -1.347433 4 H s 37 -1.318109 2 C s
34 -1.272844 2 C px 60 1.106558 3 Cl s
76 -1.077911 3 Cl s 121 0.984536 5 Cl s
92 -0.905954 4 H s 105 -0.897471 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.793388D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.966590 1 C s 41 1.630566 2 C s
92 -1.369897 4 H s 14 -1.334077 1 C s
16 -1.264944 1 C py 7 1.240617 1 C px
34 1.121777 2 C px 60 -1.033096 3 Cl s
8 0.966587 1 C py 121 0.956313 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.581548D+00
MO Center= 2.7D-01, 3.4D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548028 1 C s 58 2.460101 3 Cl s
57 -2.056647 3 Cl s 103 2.043539 5 Cl s
76 -1.979498 3 Cl s 102 -1.712678 5 Cl s
59 -1.602069 3 Cl s 60 1.404987 3 Cl s
104 -1.331803 5 Cl s 121 -1.255897 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.681463D+00
MO Center= -3.1D-01, 3.7D-01, 5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.480486 5 Cl s 76 2.463302 3 Cl s
58 -2.077791 3 Cl s 121 -2.084088 5 Cl s
102 -2.062314 5 Cl s 57 1.722273 3 Cl s
104 -1.641223 5 Cl s 14 -1.420995 1 C s
59 1.376030 3 Cl s 105 1.345749 5 Cl s
Vector 125 Occ=0.000000D+00 E= 2.315821D+01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.687002 2 C s 28 -1.562409 2 C s
14 1.445847 1 C s 2 1.386120 1 C s
1 -1.284498 1 C s 41 -1.200917 2 C s
42 0.559022 2 C px 33 -0.532201 2 C s
91 0.529925 4 H s 37 0.465688 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376701D+01
MO Center= -8.8D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.736766 1 C s 1 -1.571876 1 C s
29 -1.428712 2 C s 28 1.292733 2 C s
6 -0.679386 1 C s 33 0.546708 2 C s
10 -0.497794 1 C s 34 -0.437478 2 C px
14 -0.406250 1 C s 7 -0.381306 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558062D+01
MO Center= -6.1D-03, 3.6D-01, -9.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.124734 3 Cl pz 63 2.104131 3 Cl pz
111 2.106970 5 Cl pz 108 2.085782 5 Cl pz
69 -1.494543 3 Cl pz 114 -1.477301 5 Cl pz
64 1.061802 3 Cl px 61 1.051507 3 Cl px
109 1.053141 5 Cl px 106 1.042551 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569112D+01
MO Center= 7.8D-01, 2.9D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.207343 3 Cl py 62 2.188454 3 Cl py
64 -1.982508 3 Cl px 61 -1.965155 3 Cl px
68 -1.570915 3 Cl py 67 1.403112 3 Cl px
109 1.149792 5 Cl px 106 1.139250 5 Cl px
110 1.021077 5 Cl py 107 1.011830 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569470D+01
MO Center= -2.8D-02, 3.6D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.146178 5 Cl pz 66 2.124273 3 Cl pz
108 -2.126875 5 Cl pz 63 2.105925 3 Cl pz
114 1.518488 5 Cl pz 69 -1.507836 3 Cl pz
109 -1.038727 5 Cl px 106 -1.029388 5 Cl px
64 1.014351 3 Cl px 61 1.005595 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584588D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.586501 1 C s 41 -2.348490 2 C s
109 -1.917808 5 Cl px 106 -1.903274 5 Cl px
110 -1.793386 5 Cl py 107 -1.779935 5 Cl py
111 1.440410 5 Cl pz 108 1.429531 5 Cl pz
112 1.373164 5 Cl px 65 1.312310 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664437D+01
MO Center= -3.8D-01, 3.6D-01, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.143303 5 Cl py 110 2.143043 5 Cl py
106 -1.727989 5 Cl px 109 -1.728034 5 Cl px
113 -1.642675 5 Cl py 62 1.386938 3 Cl py
65 1.385790 3 Cl py 61 1.343245 3 Cl px
64 1.342574 3 Cl px 112 1.321129 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718339D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.925199 2 C s 14 -2.577050 1 C s
37 -2.543555 2 C s 10 1.951420 1 C s
60 1.959883 3 Cl s 61 -1.772007 3 Cl px
64 -1.762250 3 Cl px 62 -1.747122 3 Cl py
65 -1.737343 3 Cl py 107 1.699771 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148793D+02
MO Center= 2.5D-01, 3.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.467062 3 Cl s 101 1.236927 5 Cl s
55 -1.179087 3 Cl s 57 -1.115182 3 Cl s
100 -0.994292 5 Cl s 102 -0.939036 5 Cl s
58 0.764362 3 Cl s 103 0.642005 5 Cl s
14 0.561071 1 C s 76 -0.444655 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149882D+02
MO Center= -2.9D-01, 3.8D-01, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.467674 5 Cl s 56 -1.238006 3 Cl s
100 -1.179218 5 Cl s 102 -1.118379 5 Cl s
55 0.994522 3 Cl s 57 0.944618 3 Cl s
103 0.770591 5 Cl s 58 -0.652654 3 Cl s
76 0.573269 3 Cl s 121 -0.484513 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007459D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007077D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.963141D+00
MO Center= 6.0D-01, -8.9D-01, -6.3D-02, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.561100 2 C s 29 0.460562 2 C s
1 0.051447 1 C s 2 0.042703 1 C s
14 -0.034076 1 C s 41 0.029051 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959201D+00
MO Center= -5.5D-01, -9.1D-01, 5.2D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560906 1 C s 2 0.460284 1 C s
28 -0.051681 2 C s 29 -0.041962 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237732D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610031 3 Cl s 57 0.496261 3 Cl s
56 -0.326373 3 Cl s 55 -0.121764 3 Cl s
59 0.062942 3 Cl s 76 0.051546 3 Cl s
14 -0.040632 1 C s 60 -0.029799 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.199911D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610103 5 Cl s 102 0.496228 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062915 5 Cl s 121 0.040080 5 Cl s
105 -0.029930 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064329D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.817862 3 Cl py 61 0.718045 3 Cl px
63 -0.576765 3 Cl pz 65 0.220657 3 Cl py
64 0.193723 3 Cl px 66 -0.155608 3 Cl pz
68 0.036278 3 Cl py 67 0.031838 3 Cl px
69 -0.025577 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053192D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.870611 3 Cl py 61 0.855085 3 Cl px
65 -0.234812 3 Cl py 64 0.230624 3 Cl px
63 -0.169978 3 Cl pz 66 -0.045844 3 Cl pz
68 -0.038301 3 Cl py 67 0.037590 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053079D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.075294 3 Cl pz 61 0.520530 3 Cl px
62 0.301308 3 Cl py 66 0.290011 3 Cl pz
64 0.140389 3 Cl px 65 0.081264 3 Cl py
69 0.047288 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026574D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.976151 5 Cl py 106 -0.743232 5 Cl px
110 0.263358 5 Cl py 109 -0.200520 5 Cl px
108 0.109169 5 Cl pz 113 0.043351 5 Cl py
112 -0.033000 5 Cl px 111 0.029454 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015741D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071352 5 Cl pz 106 0.535798 5 Cl px
107 0.288136 5 Cl py 111 0.288947 5 Cl pz
109 0.144507 5 Cl px 110 0.077711 5 Cl py
114 0.047172 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.014992D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.823524 5 Cl px 107 0.693942 5 Cl py
108 -0.598489 5 Cl pz 109 0.222108 5 Cl px
110 0.187156 5 Cl py 111 -0.161414 5 Cl pz
112 0.036225 5 Cl px 113 0.030533 5 Cl py
114 -0.026328 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.429504D-01
MO Center= 9.8D-01, -1.1D-01, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.495272 3 Cl s 60 0.450098 3 Cl s
58 -0.327174 3 Cl s 14 0.274300 1 C s
33 0.227445 2 C s 76 -0.206651 3 Cl s
57 -0.177102 3 Cl s 104 0.141071 5 Cl s
6 0.135092 1 C s 105 0.125773 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.973330D-01
MO Center= -8.8D-01, 6.3D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483013 5 Cl s 105 0.445238 5 Cl s
103 -0.320362 5 Cl s 59 -0.237813 3 Cl s
6 0.225854 1 C s 60 -0.208504 3 Cl s
102 -0.174042 5 Cl s 58 0.155110 3 Cl s
121 -0.147983 5 Cl s 41 0.146130 2 C s
Vector 15 Occ=1.000000D+00 E=-6.726153D-01
MO Center= -2.9D-01, -5.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.320210 1 C s 104 -0.321811 5 Cl s
105 -0.318660 5 Cl s 33 0.275356 2 C s
103 0.208114 5 Cl s 59 -0.197507 3 Cl s
60 -0.196171 3 Cl s 10 0.192328 1 C s
37 0.144760 2 C s 58 0.126259 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.168558D-01
MO Center= 2.5D-01, -4.3D-01, -6.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.273809 3 Cl s 41 -0.270500 2 C s
33 0.260650 2 C s 14 0.236026 1 C s
59 -0.220095 3 Cl s 37 0.218665 2 C s
6 -0.197746 1 C s 10 -0.172092 1 C s
91 -0.167533 4 H s 71 -0.160956 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.436674D-01
MO Center= 2.9D-01, -3.3D-01, -5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.250445 3 Cl py 7 0.195465 1 C px
34 -0.188078 2 C px 60 0.171560 3 Cl s
116 0.169791 5 Cl py 62 -0.166598 3 Cl py
70 0.140863 3 Cl px 3 0.138664 1 C px
72 -0.137185 3 Cl pz 30 -0.130490 2 C px
Vector 18 Occ=1.000000D+00 E=-4.218756D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.287886 2 C s 115 0.261709 5 Cl px
8 0.241869 1 C py 14 -0.235799 1 C s
116 -0.234620 5 Cl py 105 -0.196155 5 Cl s
106 -0.170137 5 Cl px 4 0.160620 1 C py
107 0.153478 5 Cl py 37 -0.146767 2 C s
Vector 19 Occ=1.000000D+00 E=-3.672300D-01
MO Center= 6.9D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.352295 3 Cl pz 63 -0.217014 3 Cl pz
75 0.181463 3 Cl pz 70 0.175566 3 Cl px
36 0.168760 2 C pz 69 0.159503 3 Cl pz
117 0.150145 5 Cl pz 9 0.138629 1 C pz
61 -0.108182 3 Cl px 32 0.107104 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.371932D-01
MO Center= 1.3D+00, -6.6D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484641 1 C s 41 -0.471785 2 C s
70 0.405215 3 Cl px 71 -0.312870 3 Cl py
61 -0.249454 3 Cl px 73 0.229430 3 Cl px
62 0.195392 3 Cl py 67 0.186366 3 Cl px
74 -0.184198 3 Cl py 37 0.182765 2 C s
Vector 21 Occ=1.000000D+00 E=-3.204516D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371957 5 Cl pz 72 -0.274240 3 Cl pz
108 -0.229731 5 Cl pz 120 0.212529 5 Cl pz
115 0.186180 5 Cl px 63 0.169188 3 Cl pz
114 0.169598 5 Cl pz 75 -0.160082 3 Cl pz
70 -0.136277 3 Cl px 9 0.128859 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.852826D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.487023 2 C s 14 0.467907 1 C s
115 0.356945 5 Cl px 116 0.330508 5 Cl py
117 -0.267576 5 Cl pz 118 0.232666 5 Cl px
106 -0.219234 5 Cl px 119 0.210161 5 Cl py
107 -0.206279 5 Cl py 120 -0.172984 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.323215D-01
MO Center= -2.4D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291711 5 Cl pz 72 0.219438 3 Cl pz
9 -0.209445 1 C pz 120 0.207356 5 Cl pz
36 -0.190923 2 C pz 13 -0.178595 1 C pz
108 -0.176443 5 Cl pz 40 -0.160925 2 C pz
75 0.159692 3 Cl pz 115 0.146087 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.626537D-01
MO Center= 5.5D-01, -7.1D-01, -8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.359858 2 C s 76 -0.325132 3 Cl s
121 0.315225 5 Cl s 35 -0.261601 2 C py
71 0.258608 3 Cl py 16 -0.255172 1 C py
39 -0.251259 2 C py 74 0.222777 3 Cl py
42 0.202270 2 C px 38 0.191689 2 C px
Vector 25 Occ=0.000000D+00 E=-4.545114D-02
MO Center= 1.1D-01, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.474681 1 C pz 44 -0.469500 2 C pz
40 -0.421322 2 C pz 13 0.382300 1 C pz
36 -0.276011 2 C pz 9 0.249211 1 C pz
15 0.234104 1 C px 42 -0.230916 2 C px
38 -0.209221 2 C px 11 0.189709 1 C px
Vector 26 Occ=0.000000D+00 E=-3.022948D-02
MO Center= 4.1D-01, 2.1D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.389945 2 C s 76 -1.952865 3 Cl s
121 -1.147338 5 Cl s 14 0.749932 1 C s
37 0.592216 2 C s 78 0.590340 3 Cl py
16 0.515279 1 C py 77 0.504407 3 Cl px
42 0.484718 2 C px 43 0.486513 2 C py
Vector 27 Occ=0.000000D+00 E=-1.057479D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.540438 4 H s 14 -1.700212 1 C s
10 -0.770989 1 C s 15 0.749593 1 C px
121 0.642579 5 Cl s 16 0.600702 1 C py
92 0.577075 4 H s 17 -0.536647 1 C pz
76 -0.495546 3 Cl s 123 -0.367461 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.342285D-03
MO Center= -6.8D-02, 2.1D-01, -2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.881619 1 C s 41 -7.827522 2 C s
121 -3.111607 5 Cl s 16 2.285327 1 C py
76 1.824840 3 Cl s 42 1.558437 2 C px
43 -1.246171 2 C py 93 1.233052 4 H s
17 -1.050642 1 C pz 123 1.028441 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.396214D-02
MO Center= 1.0D+00, -4.6D-03, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681276 1 C s 76 -4.379030 3 Cl s
42 2.860377 2 C px 121 2.483979 5 Cl s
43 2.390628 2 C py 16 -2.284952 1 C py
44 -2.070578 2 C pz 93 -1.684863 4 H s
15 1.574178 1 C px 78 1.219872 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.900178D-02
MO Center= -1.3D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.438483 2 C s 14 -8.082336 1 C s
15 -3.996531 1 C px 42 -2.838165 2 C px
17 1.935166 1 C pz 93 -1.496342 4 H s
121 -1.385331 5 Cl s 44 1.370396 2 C pz
123 0.902511 5 Cl py 119 -0.403482 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.834394D-02
MO Center= 7.5D-02, -2.5D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.537720 3 Cl pz 17 0.429456 1 C pz
124 0.362260 5 Cl pz 77 0.270665 3 Cl px
75 -0.260920 3 Cl pz 120 -0.232922 5 Cl pz
15 0.212673 1 C px 122 0.181946 5 Cl px
13 -0.158864 1 C pz 78 0.145279 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.465606D-02
MO Center= -1.5D-01, 1.1D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.770198 2 C s 14 -2.149988 1 C s
121 -1.685661 5 Cl s 16 1.610738 1 C py
42 -1.392200 2 C px 15 -1.272668 1 C px
78 -0.997507 3 Cl py 122 -0.843946 5 Cl px
77 0.780427 3 Cl px 44 0.721677 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.878784D-02
MO Center= 4.1D-01, -8.1D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093488 3 Cl pz 17 -0.775032 1 C pz
77 0.543916 3 Cl px 124 -0.503330 5 Cl pz
75 -0.389240 3 Cl pz 15 -0.378192 1 C px
78 0.292600 3 Cl py 44 0.265607 2 C pz
120 0.260853 5 Cl pz 122 -0.251807 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.989049D-02
MO Center= -1.3D-01, 8.8D-02, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.472613 1 C s 76 -2.377160 3 Cl s
93 -1.882811 4 H s 43 1.427621 2 C py
42 1.206499 2 C px 16 -1.150564 1 C py
44 -0.987693 2 C pz 92 -0.857236 4 H s
41 -0.756974 2 C s 122 0.608102 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.931495D-02
MO Center= -6.4D-01, -1.8D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.484431 2 C s 14 -11.759872 1 C s
76 -4.566751 3 Cl s 43 2.964451 2 C py
15 -1.762393 1 C px 16 -1.617940 1 C py
17 1.321260 1 C pz 93 1.289722 4 H s
10 1.231549 1 C s 123 -1.219336 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.185026D-02
MO Center= -7.5D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.476215 5 Cl pz 17 -0.982293 1 C pz
122 0.734444 5 Cl px 44 -0.727102 2 C pz
79 0.725830 3 Cl pz 15 -0.478794 1 C px
120 -0.417197 5 Cl pz 123 0.388891 5 Cl py
77 0.365018 3 Cl px 42 -0.349000 2 C px
Vector 37 Occ=0.000000D+00 E= 1.009622D-01
MO Center= -5.0D-02, -9.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.609306 1 C s 41 -11.498101 2 C s
15 4.579037 1 C px 16 4.023253 1 C py
121 -3.876506 5 Cl s 93 3.856772 4 H s
17 -3.364623 1 C pz 122 -1.514620 5 Cl px
43 -0.991959 2 C py 77 0.914498 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.133283D-01
MO Center= -8.6D-01, -1.2D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.955741 1 C s 121 4.838666 5 Cl s
16 -4.147989 1 C py 41 -3.969636 2 C s
15 3.887885 1 C px 76 -3.281682 3 Cl s
42 3.169636 2 C px 93 -3.052365 4 H s
43 2.454573 2 C py 44 -2.242004 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.192652D-01
MO Center= 5.0D-01, -1.2D+00, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.659623 2 C s 14 -12.775775 1 C s
16 -7.012610 1 C py 43 5.897128 2 C py
76 -5.166858 3 Cl s 93 -3.989059 4 H s
121 3.900727 5 Cl s 42 -3.488310 2 C px
17 2.955138 1 C pz 15 -2.150307 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355110D-01
MO Center= 2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.851584 2 C pz 17 -3.430470 1 C pz
42 1.915980 2 C px 79 -1.845535 3 Cl pz
15 -1.696408 1 C px 124 1.352782 5 Cl pz
43 1.027255 2 C py 77 -0.922742 3 Cl px
16 -0.901695 1 C py 122 0.673950 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.389836D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.772938 4 H s 41 -6.096615 2 C s
15 4.387037 1 C px 14 -2.995049 1 C s
17 -2.757533 1 C pz 16 2.125355 1 C py
92 1.323170 4 H s 43 1.157954 2 C py
121 1.122224 5 Cl s 37 0.936936 2 C s
Vector 42 Occ=0.000000D+00 E= 1.602767D-01
MO Center= 3.5D-01, -5.2D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.433928 1 C s 76 -14.997607 3 Cl s
41 -13.271879 2 C s 42 12.268284 2 C px
44 -7.557814 2 C pz 121 -7.134208 5 Cl s
43 5.362638 2 C py 15 3.697186 1 C px
78 3.211333 3 Cl py 123 2.258791 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.748617D-01
MO Center= 1.3D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.196771 2 C s 14 63.235841 1 C s
15 16.707403 1 C px 42 16.015909 2 C px
17 -8.511979 1 C pz 44 -8.075186 2 C pz
76 2.713692 3 Cl s 77 -1.960532 3 Cl px
93 1.464327 4 H s 122 -1.074815 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.153833D-01
MO Center= 1.3D-01, -6.9D-02, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.249074 3 Cl s 121 -21.623026 5 Cl s
41 -16.100235 2 C s 43 -14.295160 2 C py
16 13.544255 1 C py 42 -9.247278 2 C px
44 8.446558 2 C pz 14 8.283750 1 C s
15 -8.068105 1 C px 123 4.795731 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.259721D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.346754 1 C s 41 -25.293857 2 C s
121 12.934711 5 Cl s 16 -12.689393 1 C py
42 9.614722 2 C px 15 8.755745 1 C px
44 -6.514183 2 C pz 43 6.334400 2 C py
93 -5.801872 4 H s 92 -4.807847 4 H s
Vector 46 Occ=0.000000D+00 E= 2.811462D-01
MO Center= -2.2D-01, -3.9D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.287851 2 C s 14 32.598859 1 C s
15 8.936501 1 C px 42 7.610580 2 C px
17 -5.951313 1 C pz 16 5.504946 1 C py
10 -5.457591 1 C s 121 -4.608060 5 Cl s
37 4.461688 2 C s 93 3.694880 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351008D-01
MO Center= 8.0D-02, 1.4D-02, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.317280 3 Cl d 0 88 0.300297 3 Cl d 1
133 -0.255491 5 Cl d 1 75 -0.216826 3 Cl pz
131 -0.216385 5 Cl d -1 134 0.208314 5 Cl d 2
89 -0.202033 3 Cl d 2 51 0.197613 2 C d -1
24 0.190564 1 C d -1 132 -0.181385 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.383382D-01
MO Center= 3.6D-01, -6.6D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.149604 1 C s 41 -6.419488 2 C s
42 4.782675 2 C px 76 -3.860718 3 Cl s
16 -3.562758 1 C py 44 -3.054062 2 C pz
93 -3.036290 4 H s 43 2.465949 2 C py
92 -2.005523 4 H s 78 1.385085 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.591429D-01
MO Center= 7.6D-01, 2.1D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.536374 3 Cl d -1 79 -0.492162 3 Cl pz
75 0.453267 3 Cl pz 44 0.331271 2 C pz
124 -0.290766 5 Cl pz 120 0.282958 5 Cl pz
131 0.259096 5 Cl d -1 89 -0.248333 3 Cl d 2
77 -0.244238 3 Cl px 73 0.227605 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.652692D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.270651 2 C s 14 4.840504 1 C s
42 2.228424 2 C px 16 1.362404 1 C py
77 -1.286296 3 Cl px 73 1.096028 3 Cl px
118 -1.086858 5 Cl px 37 1.020340 2 C s
119 1.014639 5 Cl py 121 -0.975340 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793104D-01
MO Center= 5.4D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.749677 2 C s 76 -5.044997 3 Cl s
14 -3.464646 1 C s 43 2.326247 2 C py
92 1.347165 4 H s 74 1.267932 3 Cl py
15 0.977931 1 C px 93 0.927639 4 H s
123 -0.864505 5 Cl py 44 -0.813439 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.868467D-01
MO Center= 8.5D-03, 2.0D-01, -5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.836173 3 Cl pz 79 -0.670276 3 Cl pz
73 0.411127 3 Cl px 132 -0.378523 5 Cl d 0
77 -0.331158 3 Cl px 72 -0.326860 3 Cl pz
120 -0.312921 5 Cl pz 133 -0.312801 5 Cl d 1
87 -0.298267 3 Cl d 0 88 -0.285799 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.906562D-01
MO Center= -1.8D-01, 2.8D-01, 1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.657050 1 C s 41 -8.462561 2 C s
76 4.131512 3 Cl s 121 -3.974465 5 Cl s
16 2.434225 1 C py 43 -2.372042 2 C py
37 1.621214 2 C s 119 1.284625 5 Cl py
11 -1.265842 1 C px 78 -1.133223 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.036853D-01
MO Center= -4.1D-01, 3.9D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.994822 3 Cl pz 79 -0.930608 3 Cl pz
44 0.797328 2 C pz 17 -0.752760 1 C pz
124 0.502305 5 Cl pz 73 0.497138 3 Cl px
77 -0.465589 3 Cl px 42 0.414650 2 C px
131 -0.408691 5 Cl d -1 72 -0.396476 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.110242D-01
MO Center= -5.2D-01, 3.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.783886 3 Cl s 10 3.638787 1 C s
37 -2.641696 2 C s 42 -2.306765 2 C px
14 -2.153138 1 C s 15 -2.069046 1 C px
119 2.044461 5 Cl py 41 2.023621 2 C s
121 -1.743496 5 Cl s 92 -1.648525 4 H s
Vector 56 Occ=0.000000D+00 E= 4.210368D-01
MO Center= -4.0D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.462026 5 Cl pz 124 -0.988862 5 Cl pz
75 0.957599 3 Cl pz 118 0.718752 5 Cl px
117 -0.668022 5 Cl pz 73 0.486125 3 Cl px
122 -0.487250 5 Cl px 72 -0.479489 3 Cl pz
79 -0.455926 3 Cl pz 119 0.392680 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.217747D-01
MO Center= -4.8D-01, -1.1D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.759989 1 C s 37 1.635651 2 C s
118 -1.171979 5 Cl px 73 1.162444 3 Cl px
92 -0.992170 4 H s 76 -0.951330 3 Cl s
11 -0.889369 1 C px 10 -0.747730 1 C s
15 0.676701 1 C px 120 0.651508 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.588107D-01
MO Center= 7.9D-02, -2.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.429131 2 C s 76 -6.178580 3 Cl s
16 -4.020943 1 C py 43 3.063229 2 C py
14 -3.042779 1 C s 37 2.548683 2 C s
93 -2.387384 4 H s 121 1.945661 5 Cl s
74 1.871076 3 Cl py 17 1.660663 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.667732D-01
MO Center= -1.2D-01, 1.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.253406 5 Cl pz 75 -1.072280 3 Cl pz
124 -0.821439 5 Cl pz 79 0.625141 3 Cl pz
118 0.626648 5 Cl px 117 -0.578369 5 Cl pz
73 -0.535671 3 Cl px 72 0.481172 3 Cl pz
122 -0.409631 5 Cl px 119 0.335963 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.932272D-01
MO Center= -1.2D-01, 2.2D-01, 6.5D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.779857 1 C s 41 -7.722873 2 C s
76 -7.743887 3 Cl s 42 6.043583 2 C px
16 -4.567182 1 C py 121 4.223062 5 Cl s
15 4.143496 1 C px 44 -3.983689 2 C pz
43 3.584474 2 C py 93 -2.239797 4 H s
Vector 61 Occ=0.000000D+00 E= 4.995063D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.149145 1 C pz 17 -0.971026 1 C pz
124 0.636012 5 Cl pz 11 0.580775 1 C px
9 -0.576595 1 C pz 120 -0.515570 5 Cl pz
15 -0.512980 1 C px 75 -0.475811 3 Cl pz
79 0.392097 3 Cl pz 40 0.376328 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.107350D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.523269 1 C py 121 -8.382911 5 Cl s
14 -7.396537 1 C s 76 6.143199 3 Cl s
43 -5.520628 2 C py 92 5.489907 4 H s
42 -3.851561 2 C px 93 3.833562 4 H s
44 3.408093 2 C pz 41 2.695515 2 C s
Vector 63 Occ=0.000000D+00 E= 5.641749D-01
MO Center= 4.1D-01, -7.4D-01, -6.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.442085 3 Cl s 14 -7.236180 1 C s
10 -6.239907 1 C s 38 -5.624052 2 C px
37 5.220551 2 C s 11 -5.109265 1 C px
42 -4.402668 2 C px 43 -3.235782 2 C py
41 3.142032 2 C s 44 3.067550 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.834933D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.843436 2 C pz 44 -1.747411 2 C pz
17 1.253320 1 C pz 79 0.977458 3 Cl pz
38 0.915581 2 C px 42 -0.911119 2 C px
75 -0.884857 3 Cl pz 13 -0.868904 1 C pz
15 0.632533 1 C px 36 -0.634419 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.850149D-01
MO Center= 4.8D-01, -1.0D+00, 2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.642297 2 C s 14 -9.597895 1 C s
76 -8.162449 3 Cl s 121 8.087550 5 Cl s
16 -5.394034 1 C py 43 3.286459 2 C py
12 -2.957777 1 C py 39 2.449625 2 C py
92 -2.293693 4 H s 93 -2.018690 4 H s
Vector 66 Occ=0.000000D+00 E= 5.980547D-01
MO Center= -5.9D-01, -1.1D+00, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.400848 1 C s 41 -4.087337 2 C s
14 3.800165 1 C s 76 -2.762292 3 Cl s
92 -2.673892 4 H s 42 2.652294 2 C px
37 1.893149 2 C s 93 1.881027 4 H s
43 1.817790 2 C py 44 -1.815159 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.494623D-01
MO Center= -1.6D-01, -5.8D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.380380 1 C pz 40 -0.857818 2 C pz
11 0.816716 1 C px 17 -0.813179 1 C pz
41 0.772466 2 C s 120 -0.764768 5 Cl pz
44 0.692247 2 C pz 14 -0.559431 1 C s
124 0.533112 5 Cl pz 15 -0.502917 1 C px
Vector 68 Occ=0.000000D+00 E= 6.506755D-01
MO Center= 1.2D-01, -3.3D-01, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.429300 2 C s 14 -5.262934 1 C s
76 -4.338156 3 Cl s 121 2.896298 5 Cl s
10 2.745193 1 C s 38 2.184547 2 C px
16 -2.164749 1 C py 43 1.812581 2 C py
37 -1.307460 2 C s 40 -1.304845 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.963820D-01
MO Center= -8.9D-01, -2.7D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.502488 5 Cl s 16 -5.370038 1 C py
76 -4.743165 3 Cl s 15 3.945091 1 C px
43 3.568289 2 C py 10 2.875346 1 C s
42 2.456577 2 C px 41 -2.311259 2 C s
44 -2.187231 2 C pz 92 -1.972736 4 H s
Vector 70 Occ=0.000000D+00 E= 7.360087D-01
MO Center= 1.7D-01, -5.5D-01, 6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.505727 2 C s 14 -9.642786 1 C s
76 -9.354800 3 Cl s 43 3.311742 2 C py
121 3.288237 5 Cl s 12 -2.395588 1 C py
91 -1.977143 4 H s 10 1.654272 1 C s
77 1.479643 3 Cl px 16 -1.352897 1 C py
Vector 71 Occ=0.000000D+00 E= 7.598971D-01
MO Center= 1.9D-01, -5.1D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.918756 1 C s 41 -15.008095 2 C s
10 -8.866447 1 C s 37 8.761961 2 C s
42 6.688048 2 C px 76 -5.296754 3 Cl s
15 4.971130 1 C px 38 -4.586810 2 C px
44 -3.976701 2 C pz 11 -3.589231 1 C px
Vector 72 Occ=0.000000D+00 E= 7.971244D-01
MO Center= 5.3D-02, -6.7D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.633838 2 C s 14 -18.552054 1 C s
10 8.117435 1 C s 15 -6.431903 1 C px
37 -5.942529 2 C s 42 -5.667052 2 C px
121 -3.840512 5 Cl s 44 3.196361 2 C pz
17 2.816208 1 C pz 38 2.645992 2 C px
Vector 73 Occ=0.000000D+00 E= 8.346426D-01
MO Center= -1.2D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.021680 1 C s 41 -18.737187 2 C s
37 10.113063 2 C s 10 -7.588274 1 C s
42 4.717062 2 C px 15 4.341668 1 C px
11 -3.735104 1 C px 121 -2.961239 5 Cl s
17 -2.892003 1 C pz 38 -2.671575 2 C px
Vector 74 Occ=0.000000D+00 E= 8.496418D-01
MO Center= 1.4D-01, -8.1D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.171627 2 C pz 13 -0.771591 1 C pz
75 -0.747734 3 Cl pz 99 0.611933 4 H pz
38 0.536671 2 C px 44 -0.503732 2 C pz
11 -0.458851 1 C px 24 0.443314 1 C d -1
87 -0.436630 3 Cl d 0 79 0.434426 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.899328D-01
MO Center= -5.7D-01, -8.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.315205 1 C pz 99 -0.768672 4 H pz
40 -0.695815 2 C pz 11 0.656865 1 C px
120 -0.611248 5 Cl pz 53 -0.419698 2 C d 1
131 0.419976 5 Cl d -1 17 -0.408566 1 C pz
97 -0.384477 4 H px 12 0.351670 1 C py
Vector 76 Occ=0.000000D+00 E= 9.911347D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.888032 5 Cl s 76 -3.333251 3 Cl s
37 -2.917011 2 C s 11 2.390988 1 C px
14 -2.125950 1 C s 10 1.977978 1 C s
16 -1.965514 1 C py 60 1.495384 3 Cl s
43 1.375942 2 C py 42 1.357194 2 C px
Vector 77 Occ=0.000000D+00 E= 1.081699D+00
MO Center= 1.1D+00, -4.3D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.549598 3 Cl s 60 -4.980878 3 Cl s
14 -4.866370 1 C s 37 3.784231 2 C s
42 -2.897581 2 C px 43 -2.809585 2 C py
59 2.549099 3 Cl s 16 2.258226 1 C py
44 2.200044 2 C pz 41 -2.116032 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138582D+00
MO Center= -1.1D+00, -2.9D-01, 5.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.539356 2 C s 11 -5.250762 1 C px
105 -4.690289 5 Cl s 41 -4.597578 2 C s
10 -4.104179 1 C s 121 4.111131 5 Cl s
15 2.650137 1 C px 38 -2.595053 2 C px
13 2.293570 1 C pz 12 2.115991 1 C py
Vector 79 Occ=0.000000D+00 E= 1.138985D+00
MO Center= -4.1D-01, -8.8D-01, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.087135 2 C s 11 1.985722 1 C px
105 1.490062 5 Cl s 41 1.454827 2 C s
40 -1.333608 2 C pz 10 1.317070 1 C s
121 -1.305781 5 Cl s 25 -1.228899 1 C d 0
15 -1.061030 1 C px 99 1.036451 4 H pz
Vector 80 Occ=0.000000D+00 E= 1.205371D+00
MO Center= 3.7D-01, -8.0D-01, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.133568 1 C s 14 -9.097908 1 C s
37 -6.777236 2 C s 41 6.468821 2 C s
38 6.076093 2 C px 11 4.242984 1 C px
60 -4.143387 3 Cl s 40 -3.371073 2 C pz
42 -2.741949 2 C px 13 -2.303579 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.213729D+00
MO Center= 1.8D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.370197 2 C d 0 26 0.900747 1 C d 1
13 -0.895676 1 C pz 53 0.882970 2 C d 1
40 0.804292 2 C pz 24 0.709060 1 C d -1
27 -0.710179 1 C d 2 25 0.703485 1 C d 0
50 -0.663985 2 C d -2 11 -0.583331 1 C px
Vector 82 Occ=0.000000D+00 E= 1.255970D+00
MO Center= -3.3D-01, -8.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.012169 2 C s 14 8.429293 1 C s
10 -7.757090 1 C s 41 -6.598804 2 C s
92 -3.254219 4 H s 12 -3.070516 1 C py
105 2.777477 5 Cl s 60 -2.756187 3 Cl s
38 -2.473259 2 C px 39 2.402067 2 C py
Vector 83 Occ=0.000000D+00 E= 1.330071D+00
MO Center= -4.6D-01, -7.2D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.549460 1 C s 105 -2.500630 5 Cl s
37 2.154315 2 C s 16 -2.107690 1 C py
33 -1.760825 2 C s 121 1.750888 5 Cl s
38 -1.582943 2 C px 6 -1.487846 1 C s
42 1.493510 2 C px 92 -1.473521 4 H s
Vector 84 Occ=0.000000D+00 E= 1.433386D+00
MO Center= -7.0D-01, -1.2D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.892699 1 C s 91 -5.077246 4 H s
14 -4.920189 1 C s 92 -3.260215 4 H s
41 3.212644 2 C s 37 -3.101141 2 C s
121 3.090322 5 Cl s 98 -2.444995 4 H py
16 -2.223926 1 C py 12 -1.750018 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452030D+00
MO Center= 4.8D-02, -1.0D+00, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.829706 2 C s 10 6.321938 1 C s
37 -6.102316 2 C s 14 -5.449328 1 C s
38 2.912640 2 C px 11 2.538237 1 C px
6 1.754124 1 C s 76 -1.685670 3 Cl s
40 -1.591629 2 C pz 121 1.537246 5 Cl s
Vector 86 Occ=0.000000D+00 E= 1.693653D+00
MO Center= 2.8D-01, -9.1D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.076206 1 C s 41 -9.710470 2 C s
37 9.403509 2 C s 10 -4.920048 1 C s
42 3.373666 2 C px 60 -3.345876 3 Cl s
23 3.238213 1 C d -2 50 2.800264 2 C d -2
15 2.762165 1 C px 91 -2.117235 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143624D+00
MO Center= 4.3D-01, 3.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.482154 3 Cl pz 69 1.361468 3 Cl pz
117 -1.060557 5 Cl pz 114 0.998990 5 Cl pz
75 0.862307 3 Cl pz 70 -0.741589 3 Cl px
67 0.680550 3 Cl px 120 0.592483 5 Cl pz
63 -0.533588 3 Cl pz 115 -0.530319 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.192306D+00
MO Center= 7.0D-01, 3.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.146737 2 C s 14 -1.564687 1 C s
37 -1.568647 2 C s 71 -1.374087 3 Cl py
70 1.245047 3 Cl px 10 1.218699 1 C s
67 -1.173590 3 Cl px 68 1.136600 3 Cl py
38 0.880508 2 C px 73 -0.818678 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.201943D+00
MO Center= -4.7D-01, 4.5D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.515951 5 Cl pz 114 -1.370526 5 Cl pz
72 -1.123889 3 Cl pz 69 0.988054 3 Cl pz
120 -0.922248 5 Cl pz 115 0.755086 5 Cl px
75 0.685642 3 Cl pz 112 -0.682724 5 Cl px
70 -0.558572 3 Cl px 108 0.533340 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.222811D+00
MO Center= -1.1D-01, 3.6D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.773740 1 C s 41 -1.551182 2 C s
76 -1.426721 3 Cl s 91 -1.218037 4 H s
15 1.192132 1 C px 42 1.109099 2 C px
115 -1.026105 5 Cl px 37 0.928441 2 C s
112 0.890191 5 Cl px 116 -0.894360 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.243204D+00
MO Center= 1.2D+00, 2.2D-01, -6.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.681215 3 Cl d -1 83 0.541489 3 Cl d 1
84 -0.475256 3 Cl d 2 86 -0.455013 3 Cl d -1
88 -0.357292 3 Cl d 1 89 0.314716 3 Cl d 2
127 -0.254717 5 Cl d 0 82 0.226046 3 Cl d 0
117 -0.187509 5 Cl pz 114 0.168817 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254204D+00
MO Center= 1.4D-01, 3.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.894316 5 Cl py 113 -0.805826 5 Cl py
14 -0.700935 1 C s 42 -0.683722 2 C px
76 0.672415 3 Cl s 119 -0.532660 5 Cl py
70 0.495409 3 Cl px 41 0.489757 2 C s
82 0.484083 3 Cl d 0 91 0.465483 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276696D+00
MO Center= -1.2D+00, 4.1D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.754187 5 Cl d 0 132 -0.500151 5 Cl d 0
125 -0.405888 5 Cl d -2 128 0.393226 5 Cl d 1
126 -0.366066 5 Cl d -1 130 0.270190 5 Cl d -2
133 -0.259063 5 Cl d 1 72 0.249368 3 Cl pz
44 -0.247773 2 C pz 131 0.245909 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303633D+00
MO Center= -6.5D-01, 3.1D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.940351 2 C s 14 6.398726 1 C s
15 1.515264 1 C px 42 1.383610 2 C px
37 1.084390 2 C s 71 1.015308 3 Cl py
17 -0.994573 1 C pz 16 0.879202 1 C py
116 -0.822785 5 Cl py 10 -0.789904 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313517D+00
MO Center= -2.7D-01, 4.2D-01, 2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.880937 5 Cl s 41 1.782832 2 C s
16 1.380106 1 C py 115 1.166907 5 Cl px
71 -0.978296 3 Cl py 112 -0.976491 5 Cl px
76 -0.865406 3 Cl s 37 -0.755935 2 C s
116 -0.693413 5 Cl py 93 0.686532 4 H s
Vector 96 Occ=0.000000D+00 E= 2.369266D+00
MO Center= 3.7D-01, 2.9D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.623111 3 Cl d 0 87 -0.551161 3 Cl d 0
126 -0.462686 5 Cl d -1 81 -0.399013 3 Cl d -1
131 0.371745 5 Cl d -1 80 -0.369081 3 Cl d -2
86 0.353372 3 Cl d -1 128 -0.339441 5 Cl d 1
85 0.326564 3 Cl d -2 129 0.306598 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417335D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647778 5 Cl d -1 131 -0.585807 5 Cl d -1
82 0.470484 3 Cl d 0 87 -0.468256 3 Cl d 0
128 0.407991 5 Cl d 1 129 -0.386461 5 Cl d 2
133 -0.373036 5 Cl d 1 134 0.351844 5 Cl d 2
13 -0.326480 1 C pz 40 0.312271 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426626D+00
MO Center= 3.8D-01, 2.6D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.646801 2 C s 76 -4.429140 3 Cl s
14 -4.042431 1 C s 121 3.692994 5 Cl s
37 -3.115051 2 C s 16 -2.488488 1 C py
43 2.164935 2 C py 10 2.112177 1 C s
71 -1.119273 3 Cl py 60 1.108616 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429006D+00
MO Center= 4.1D-01, 2.2D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.782143 3 Cl s 121 -2.464738 5 Cl s
16 2.145968 1 C py 14 -2.045607 1 C s
43 -2.049257 2 C py 42 -1.825198 2 C px
10 -1.781212 1 C s 44 1.460695 2 C pz
37 1.357741 2 C s 15 -1.158606 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456355D+00
MO Center= -6.3D-01, 2.1D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.892653 1 C s 37 -3.623696 2 C s
11 1.915090 1 C px 38 1.803834 2 C px
14 -1.660679 1 C s 91 -1.492173 4 H s
13 -0.937108 1 C pz 16 0.865684 1 C py
40 -0.818959 2 C pz 93 0.789785 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555366D+00
MO Center= -4.4D-01, -3.3D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.955558 1 C s 41 -3.692203 2 C s
91 2.083030 4 H s 12 1.861936 1 C py
60 -1.523551 3 Cl s 105 -1.406473 5 Cl s
37 1.330100 2 C s 121 -0.922044 5 Cl s
71 0.903464 3 Cl py 38 0.781751 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596378D+00
MO Center= 5.6D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.964309 1 C pz 36 0.951618 2 C pz
32 -0.794417 2 C pz 5 -0.787540 1 C pz
7 0.480668 1 C px 34 0.474382 2 C px
40 -0.469742 2 C pz 3 -0.394896 1 C px
30 -0.396290 2 C px 72 -0.344346 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.724284D+00
MO Center= -5.0D-01, -1.0D+00, 5.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.021866 1 C s 41 -9.337149 2 C s
10 -6.224010 1 C s 91 4.188509 4 H s
42 1.983987 2 C px 15 1.487914 1 C px
37 1.473011 2 C s 98 1.314477 4 H py
12 1.293560 1 C py 38 -1.266866 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743132D+00
MO Center= 2.9D-01, -1.2D-01, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.633650 2 C s 14 4.902224 1 C s
10 -4.395553 1 C s 41 -4.042464 2 C s
60 -4.003316 3 Cl s 105 2.729898 5 Cl s
39 2.113031 2 C py 71 1.896639 3 Cl py
12 -1.739049 1 C py 116 -1.732085 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767458D+00
MO Center= -4.9D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.179935 1 C pz 36 -1.184914 2 C pz
5 -0.805995 1 C pz 32 0.805196 2 C pz
7 0.590424 1 C px 34 -0.592445 2 C px
44 -0.497029 2 C pz 17 0.493744 1 C pz
40 0.485540 2 C pz 13 -0.461798 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950724D+00
MO Center= -4.8D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.948390 2 C s 41 -3.672923 2 C s
14 2.766807 1 C s 10 -2.468712 1 C s
91 -1.746522 4 H s 12 -1.309730 1 C py
11 -1.270161 1 C px 15 1.154596 1 C px
38 -1.107045 2 C px 35 1.033397 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995911D+00
MO Center= 3.7D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.576513 1 C d 0 48 -0.477429 2 C d 1
47 -0.432028 2 C d 0 21 0.409184 1 C d 1
52 0.408149 2 C d 0 25 -0.350679 1 C d 0
53 0.339092 2 C d 1 40 -0.328030 2 C pz
49 0.329095 2 C d 2 22 -0.269272 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.998808D+00
MO Center= 1.6D-01, -8.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.817348 2 C s 14 -4.648842 1 C s
37 -3.507503 2 C s 10 2.918224 1 C s
15 -1.808885 1 C px 42 -1.440123 2 C px
11 1.347763 1 C px 35 -1.239181 2 C py
60 1.080167 3 Cl s 17 0.915800 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.121340D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.666193 1 C d -1 46 0.516629 2 C d -1
24 -0.409720 1 C d -1 47 -0.369601 2 C d 0
45 0.319636 2 C d -2 22 -0.301862 1 C d 2
18 0.278163 1 C d -2 21 0.269774 1 C d 1
13 -0.267432 1 C pz 96 -0.232821 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.134825D+00
MO Center= -2.0D-01, -8.4D-01, 3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.989995 2 C s 14 5.583312 1 C s
37 4.910619 2 C s 10 -3.687963 1 C s
91 1.783505 4 H s 60 -1.450076 3 Cl s
8 1.276658 1 C py 42 1.276057 2 C px
11 -1.247588 1 C px 15 1.138864 1 C px
Vector 111 Occ=0.000000D+00 E= 3.217172D+00
MO Center= -5.3D-01, -9.0D-01, 5.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.240760 5 Cl s 8 -1.505348 1 C py
37 -1.427637 2 C s 11 1.407991 1 C px
116 -1.358317 5 Cl py 115 1.115873 5 Cl px
7 0.999793 1 C px 23 1.002563 1 C d -2
4 0.874575 1 C py 41 0.866480 2 C s
Vector 112 Occ=0.000000D+00 E= 3.289574D+00
MO Center= 2.5D-01, -8.6D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.684232 1 C s 14 -2.895236 1 C s
91 -2.273044 4 H s 41 2.095844 2 C s
60 -2.094408 3 Cl s 34 1.356225 2 C px
8 -1.061013 1 C py 71 0.986900 3 Cl py
98 -0.946159 4 H py 70 0.936193 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.310875D+00
MO Center= 1.0D-01, -8.5D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.554272 1 C s 14 -3.499957 1 C s
37 -2.929321 2 C s 41 2.086351 2 C s
34 1.169059 2 C px 105 -1.125596 5 Cl s
11 0.976655 1 C px 92 0.929418 4 H s
42 -0.862204 2 C px 16 0.842257 1 C py
Vector 114 Occ=0.000000D+00 E= 3.332629D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.719788 2 C d -1 51 -0.588090 2 C d -1
24 0.575741 1 C d -1 19 -0.536057 1 C d -1
45 0.357796 2 C d -2 52 0.348990 2 C d 0
50 -0.340792 2 C d -2 40 -0.303131 2 C pz
23 0.284409 1 C d -2 18 -0.282466 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.392593D+00
MO Center= -2.8D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.897577 2 C s 10 -5.089782 1 C s
14 4.743131 1 C s 41 -4.321315 2 C s
38 -2.469913 2 C px 11 -1.944458 1 C px
7 -1.521611 1 C px 42 1.461214 2 C px
13 1.179321 1 C pz 40 1.125781 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.557368D+00
MO Center= 4.7D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.686559 1 C pz 40 -0.661272 2 C pz
52 -0.628265 2 C d 0 47 0.608842 2 C d 0
48 0.507630 2 C d 1 53 -0.504202 2 C d 1
25 -0.500052 1 C d 0 20 0.493072 1 C d 0
21 0.486562 1 C d 1 26 -0.484152 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.563489D+00
MO Center= -1.1D-01, -8.6D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.935001 2 C s 14 -4.336848 1 C s
38 2.655612 2 C px 60 -2.495438 3 Cl s
11 2.466486 1 C px 37 -2.390529 2 C s
10 2.215492 1 C s 91 2.150220 4 H s
7 1.974828 1 C px 27 1.744061 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.731064D+00
MO Center= -7.2D-05, -9.5D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.390917 2 C s 14 -2.570368 1 C s
23 -1.928835 1 C d -2 121 1.797454 5 Cl s
76 -1.576055 3 Cl s 50 -1.453209 2 C d -2
16 -1.258288 1 C py 12 -1.242450 1 C py
39 1.183108 2 C py 37 -1.055980 2 C s
Vector 119 Occ=0.000000D+00 E= 3.844955D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018453 4 H pz 99 -0.853466 4 H pz
94 0.509621 4 H px 97 -0.427190 4 H px
13 0.349554 1 C pz 19 0.316882 1 C d -1
20 -0.310718 1 C d 0 24 -0.300896 1 C d -1
25 0.300306 1 C d 0 95 0.273622 4 H py
Vector 120 Occ=0.000000D+00 E= 3.950290D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.414290 1 C s 37 -2.944851 2 C s
11 2.579100 1 C px 38 1.922143 2 C px
121 1.193055 5 Cl s 40 -1.091698 2 C pz
13 -1.055278 1 C pz 97 -1.059206 4 H px
94 1.041946 4 H px 12 -0.876606 1 C py
Vector 121 Occ=0.000000D+00 E= 4.366508D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.687994 1 C s 7 -1.343793 1 C px
37 -1.331149 2 C s 91 -1.330463 4 H s
34 -1.260037 2 C px 76 -1.073003 3 Cl s
60 1.060841 3 Cl s 121 0.991405 5 Cl s
92 -0.909142 4 H s 98 -0.880480 4 H py
Vector 122 Occ=0.000000D+00 E= 4.798665D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.951371 1 C s 41 1.649336 2 C s
14 -1.357637 1 C s 92 -1.358478 4 H s
7 1.249092 1 C px 16 -1.253255 1 C py
34 1.135720 2 C px 60 -1.038237 3 Cl s
8 0.966205 1 C py 121 0.941367 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.583507D+00
MO Center= 2.5D-01, 3.4D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.541670 1 C s 58 2.447420 3 Cl s
103 2.058791 5 Cl s 57 -2.045974 3 Cl s
76 -1.963618 3 Cl s 102 -1.725309 5 Cl s
59 -1.594053 3 Cl s 60 1.399032 3 Cl s
104 -1.341968 5 Cl s 121 -1.269344 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.683388D+00
MO Center= -2.9D-01, 3.7D-01, 4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.474623 3 Cl s 103 2.467951 5 Cl s
58 -2.093028 3 Cl s 121 -2.075932 5 Cl s
102 -2.051714 5 Cl s 57 1.734845 3 Cl s
104 -1.633233 5 Cl s 14 -1.438565 1 C s
59 1.386312 3 Cl s 105 1.338249 5 Cl s
Vector 125 Occ=0.000000D+00 E= 2.316749D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668196 2 C s 28 -1.545143 2 C s
14 1.445791 1 C s 2 1.408813 1 C s
1 -1.305047 1 C s 41 -1.202410 2 C s
42 0.558426 2 C px 91 0.533865 4 H s
33 -0.525469 2 C s 37 0.472392 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377353D+01
MO Center= -7.3D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718419 1 C s 1 -1.554897 1 C s
29 -1.450830 2 C s 28 1.312992 2 C s
6 -0.673955 1 C s 33 0.554104 2 C s
10 -0.494959 1 C s 34 -0.438426 2 C px
14 -0.427647 1 C s 7 -0.383840 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558137D+01
MO Center= -1.7D-02, 3.6D-01, -8.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.117766 3 Cl pz 111 2.113954 5 Cl pz
63 2.097239 3 Cl pz 108 2.092710 5 Cl pz
69 -1.489640 3 Cl pz 114 -1.482261 5 Cl pz
64 1.058241 3 Cl px 109 1.056677 5 Cl px
61 1.047985 3 Cl px 106 1.046059 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569479D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.125083 3 Cl py 62 -2.106914 3 Cl py
64 2.056552 3 Cl px 61 2.038605 3 Cl px
68 1.512247 3 Cl py 67 -1.455872 3 Cl px
109 -1.260330 5 Cl px 106 -1.248827 5 Cl px
110 -1.086254 5 Cl py 107 -1.076461 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569547D+01
MO Center= -8.0D-03, 3.6D-01, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.203549 5 Cl pz 108 -2.183735 5 Cl pz
66 2.153245 3 Cl pz 63 2.134643 3 Cl pz
114 1.559039 5 Cl pz 69 -1.528135 3 Cl pz
109 -0.924398 5 Cl px 106 -0.916109 5 Cl px
64 0.835162 3 Cl px 61 0.827974 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584767D+01
MO Center= -7.8D-01, 4.2D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.592673 1 C s 41 -2.357758 2 C s
109 -1.903310 5 Cl px 106 -1.888911 5 Cl px
110 -1.783896 5 Cl py 107 -1.770550 5 Cl py
111 1.430621 5 Cl pz 108 1.419838 5 Cl pz
112 1.362895 5 Cl px 65 1.335138 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664707D+01
MO Center= -3.8D-01, 3.6D-01, 9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.139692 5 Cl py 110 2.139404 5 Cl py
106 -1.727398 5 Cl px 109 -1.727429 5 Cl px
113 -1.639917 5 Cl py 62 1.392579 3 Cl py
65 1.391412 3 Cl py 61 1.342911 3 Cl px
64 1.342201 3 Cl px 112 1.320605 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718566D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.927854 2 C s 14 -2.580728 1 C s
37 -2.544017 2 C s 10 1.953460 1 C s
60 1.958857 3 Cl s 61 -1.768190 3 Cl px
64 -1.758412 3 Cl px 62 -1.747431 3 Cl py
65 -1.737638 3 Cl py 107 1.702434 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148803D+02
MO Center= 2.5D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464359 3 Cl s 101 1.240126 5 Cl s
55 -1.176914 3 Cl s 57 -1.113119 3 Cl s
100 -0.996861 5 Cl s 102 -0.941473 5 Cl s
58 0.762939 3 Cl s 103 0.643685 5 Cl s
14 0.560419 1 C s 76 -0.443396 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149891D+02
MO Center= -2.8D-01, 3.8D-01, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.464973 5 Cl s 56 -1.241204 3 Cl s
100 -1.177046 5 Cl s 102 -1.116328 5 Cl s
55 0.997091 3 Cl s 57 0.947048 3 Cl s
103 0.769190 5 Cl s 58 -0.654323 3 Cl s
76 0.574231 3 Cl s 121 -0.483877 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.995 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.988 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.998 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.994 0.999 0.982 0.997 0.996 0.864 0.865 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.991 0.994 0.987 0.993 0.989 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.980 0.819 0.828 0.996 0.964 0.995 0.988 0.985 0.987
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 79 78 80
overlap 0.996 0.991 0.994 0.998 0.997 0.997 0.997 0.935 0.935 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 0.996 0.994 0.936 0.934 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.965 0.966 1.000 1.000 0.979 0.981 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 110 109
overlap 0.998 0.998 0.939 0.942 0.998 0.966 0.957 0.979 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.873 0.867 0.988 0.991 0.996 0.993 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.03248815 y = 0.02996524 z = 0.00749302
moments of inertia (a.u.)
------------------
279.510497991179 51.990587077424 321.515170318600
51.990587077424 833.650689632680 5.500142270572
321.515170318600 5.500142270572 789.030826827914
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.165208 0.566631 2.021010 -2.422433
1 0 1 0 -0.216456 1.113420 -0.401564 -0.928311
1 0 0 1 -0.023817 -0.564263 -0.886494 1.426941
2 2 0 0 -27.110625 -180.525724 -175.255577 328.670676
2 1 1 0 1.316547 13.162048 10.280086 -22.125586
2 1 0 1 -0.917258 79.419345 77.901964 -158.238566
2 0 2 0 -25.905368 -47.917811 -42.066484 64.078927
2 0 1 1 -1.286099 2.388117 2.448161 -6.122378
2 0 0 2 -27.437708 -54.774990 -53.342598 80.679879
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000024 0.000035 0.000014
2 C 1.152760 -1.675815 -0.128985 -0.000027 -0.000043 -0.000056
3 Cl 2.989083 0.409335 -1.603142 0.000023 0.000021 0.000023
4 H -1.838282 -3.424966 1.838091 -0.000007 0.000004 0.000024
5 Cl -3.054764 0.936098 1.274149 -0.000014 -0.000017 -0.000005
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 3.97 |
----------------------------------------
| WALL | 0.01 | 3.97 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -996.68634900 -5.2D-08 0.00002 0.00001 0.00029 0.00062 262.9
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 1.31488 0.00001
2 Stretch 1 4 1.08717 0.00001
3 Stretch 1 5 1.76287 -0.00001
4 Stretch 2 3 1.66443 0.00002
5 Bend 1 2 3 138.09407 -0.00000
6 Bend 2 1 4 122.46526 0.00000
7 Bend 2 1 5 123.85232 0.00001
8 Bend 4 1 5 113.68242 -0.00001
9 Torsion 3 2 1 4 -179.87833 0.00002
10 Torsion 3 2 1 5 0.14952 0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -996.68634900 -5.2D-08 0.00002 0.00001 0.00029 0.00062 262.9
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 1.31488 0.00001
2 Stretch 1 4 1.08717 0.00001
3 Stretch 1 5 1.76287 -0.00001
4 Stretch 2 3 1.66443 0.00002
5 Bend 1 2 3 138.09407 -0.00000
6 Bend 2 1 4 122.46526 0.00000
7 Bend 2 1 5 123.85232 0.00001
8 Bend 4 1 5 113.68242 -0.00001
9 Torsion 3 2 1 4 -179.87833 0.00002
10 Torsion 3 2 1 5 0.14952 0.00002
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.56305748 -0.91025707 0.52526485
2 C 6.0000 0.61001447 -0.88680300 -0.06825582
3 Cl 17.0000 1.58175480 0.21661079 -0.84834645
4 H 1.0000 -0.97277680 -1.81241418 0.97267594
5 Cl 17.0000 -1.61651137 0.49536176 0.67425083
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 170.3336704650
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.4224333144 -0.9283113671 1.4269409718
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 1.31488 0.00055
2 Stretch 1 4 1.08717 0.00711
3 Stretch 1 5 1.76287 0.26288
4 Stretch 2 3 1.66443 -0.07156
5 Bend 1 2 3 138.09407 18.09326
6 Bend 2 1 4 122.46526 2.46745
7 Bend 2 1 5 123.85232 3.09063
8 Bend 4 1 5 113.68242 -5.55328
9 Torsion 3 2 1 4 -179.87833 -0.15475
10 Torsion 3 2 1 5 0.14952 -0.93014
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.48477 | 1.31488
3 Cl | 2 C | 3.14533 | 1.66443
4 H | 1 C | 2.05445 | 1.08717
5 Cl | 1 C | 3.33135 | 1.76287
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 122.47
2 C | 1 C | 5 Cl | 123.85
4 H | 1 C | 5 Cl | 113.68
1 C | 2 C | 3 Cl | 138.09
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
Task times cpu: 261.1s wall: 262.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 263.5
Time prior to 1st pass: 263.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254470
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -996.6863490190 -1.17D+03 1.03D-06 1.05D-09 266.0
9.04D-07 9.99D-10
d= 0,ls=0.0,diis 2 -996.6863490167 2.37D-09 6.19D-07 5.65D-09 268.5
5.28D-07 5.20D-09
Total DFT energy = -996.686349016662
One electron energy = -1711.591939608858
Coulomb energy = 611.697275093085
Exchange-Corr. energy = -67.125354965905
Nuclear repulsion energy = 170.333670465016
Numeric. integr. density = 46.999998204932
Total iterative time = 5.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007469D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007083D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.976003D+00
MO Center= 6.1D-01, -8.9D-01, -6.8D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562931 2 C s 29 0.462410 2 C s
14 -0.036643 1 C s 41 0.030778 2 C s
Vector 4 Occ=1.000000D+00 E=-9.958816D+00
MO Center= -5.6D-01, -9.1D-01, 5.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563238 1 C s 2 0.462087 1 C s
Vector 5 Occ=1.000000D+00 E=-9.238760D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609829 3 Cl s 57 0.496359 3 Cl s
56 -0.326384 3 Cl s 55 -0.121767 3 Cl s
59 0.063188 3 Cl s 76 0.051807 3 Cl s
14 -0.040925 1 C s 60 -0.029971 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.200536D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609978 5 Cl s 102 0.496288 5 Cl s
101 -0.326377 5 Cl s 100 -0.121766 5 Cl s
104 0.063064 5 Cl s 121 0.040195 5 Cl s
105 -0.030022 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.065492D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.903230 3 Cl py 61 0.627477 3 Cl px
63 -0.554510 3 Cl pz 65 0.243678 3 Cl py
64 0.169289 3 Cl px 66 -0.149601 3 Cl pz
68 0.040104 3 Cl py 67 0.027834 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.055499D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.916232 3 Cl px 62 -0.786521 3 Cl py
64 0.247114 3 Cl px 63 -0.244326 3 Cl pz
65 -0.212126 3 Cl py 66 -0.065898 3 Cl pz
67 0.040372 3 Cl px 68 -0.034672 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.053813D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.072637 3 Cl pz 61 0.533290 3 Cl px
62 0.288033 3 Cl py 66 0.289283 3 Cl pz
64 0.143825 3 Cl px 65 0.077681 3 Cl py
69 0.047196 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.028340D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.957751 5 Cl py 106 -0.764270 5 Cl px
110 0.258391 5 Cl py 109 -0.206192 5 Cl px
108 0.124866 5 Cl pz 113 0.042613 5 Cl py
112 -0.034000 5 Cl px 111 0.033688 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.016027D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071710 5 Cl pz 106 0.535381 5 Cl px
111 0.289036 5 Cl pz 107 0.287502 5 Cl py
109 0.144390 5 Cl px 110 0.077538 5 Cl py
114 0.047197 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.015465D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.804236 5 Cl px 107 0.719295 5 Cl py
108 -0.594724 5 Cl pz 109 0.216899 5 Cl px
110 0.193990 5 Cl py 111 -0.160394 5 Cl pz
112 0.035389 5 Cl px 113 0.031664 5 Cl py
114 -0.026173 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.517306D-01
MO Center= 9.9D-01, -1.4D-01, -4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.491906 3 Cl s 60 0.440714 3 Cl s
58 -0.324122 3 Cl s 14 0.282057 1 C s
33 0.252029 2 C s 76 -0.216064 3 Cl s
57 -0.174640 3 Cl s 6 0.136309 1 C s
104 0.131247 5 Cl s 42 0.126114 2 C px
Vector 14 Occ=1.000000D+00 E=-8.009570D-01
MO Center= -8.9D-01, 6.4D-02, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.485518 5 Cl s 105 0.448892 5 Cl s
103 -0.322020 5 Cl s 59 -0.235728 3 Cl s
6 0.224923 1 C s 60 -0.205236 3 Cl s
102 -0.174404 5 Cl s 58 0.153336 3 Cl s
121 -0.150979 5 Cl s 41 0.131676 2 C s
Vector 15 Occ=1.000000D+00 E=-6.834941D-01
MO Center= -2.1D-01, -5.2D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.318334 5 Cl s 105 -0.313096 5 Cl s
6 0.300288 1 C s 33 0.300074 2 C s
59 -0.220871 3 Cl s 60 -0.216762 3 Cl s
103 0.206269 5 Cl s 37 0.170433 2 C s
10 0.168910 1 C s 58 0.141151 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.257493D-01
MO Center= 2.7D-01, -4.1D-01, -2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275101 3 Cl s 41 -0.268304 2 C s
33 0.266554 2 C s 14 0.232152 1 C s
37 0.224155 2 C s 59 -0.221825 3 Cl s
6 -0.219075 1 C s 10 -0.183892 1 C s
71 -0.173983 3 Cl py 91 -0.161469 4 H s
Vector 17 Occ=1.000000D+00 E=-4.517405D-01
MO Center= 2.4D-01, -4.5D-01, 8.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.256893 3 Cl py 34 -0.204056 2 C px
7 0.188161 1 C px 62 -0.170443 3 Cl py
60 0.158122 3 Cl s 91 -0.154067 4 H s
116 0.145682 5 Cl py 30 -0.138194 2 C px
3 0.136225 1 C px 68 0.126372 3 Cl py
Vector 18 Occ=1.000000D+00 E=-4.338715D-01
MO Center= -8.2D-01, -2.5D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.320136 2 C s 14 -0.263268 1 C s
115 0.248291 5 Cl px 116 -0.234651 5 Cl py
8 0.223048 1 C py 105 -0.202948 5 Cl s
37 -0.171383 2 C s 106 -0.161746 5 Cl px
107 0.153131 5 Cl py 104 -0.151336 5 Cl s
Vector 19 Occ=1.000000D+00 E=-3.731590D-01
MO Center= 7.4D-01, -2.3D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.349486 3 Cl pz 63 -0.215666 3 Cl pz
36 0.188372 2 C pz 75 0.176157 3 Cl pz
70 0.174134 3 Cl px 69 0.158548 3 Cl pz
117 0.135179 5 Cl pz 9 0.132647 1 C pz
32 0.117135 2 C pz 40 0.113754 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.514098D-01
MO Center= 1.0D+00, -1.1D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.396658 1 C s 70 0.389300 3 Cl px
41 -0.384982 2 C s 71 -0.265552 3 Cl py
61 -0.243368 3 Cl px 73 0.211303 3 Cl px
67 0.182180 3 Cl px 37 0.177333 2 C s
62 0.161782 3 Cl py 74 -0.152680 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.212667D-01
MO Center= -6.1D-01, 1.9D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.378876 5 Cl pz 72 -0.264590 3 Cl pz
108 -0.233881 5 Cl pz 120 0.215946 5 Cl pz
115 0.189638 5 Cl px 114 0.172684 5 Cl pz
63 0.163397 3 Cl pz 75 -0.154403 3 Cl pz
70 -0.131657 3 Cl px 9 0.127859 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.875456D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.480401 2 C s 14 0.455765 1 C s
115 0.351949 5 Cl px 116 0.336050 5 Cl py
117 -0.266567 5 Cl pz 118 0.228368 5 Cl px
106 -0.215929 5 Cl px 119 0.211458 5 Cl py
107 -0.210063 5 Cl py 120 -0.171182 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.385713D-01
MO Center= -1.2D-01, -2.7D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.286249 5 Cl pz 72 0.239820 3 Cl pz
36 -0.209885 2 C pz 120 0.198615 5 Cl pz
9 -0.187967 1 C pz 40 -0.178103 2 C pz
75 0.174141 3 Cl pz 108 -0.172948 5 Cl pz
13 -0.152627 1 C pz 63 -0.143370 3 Cl pz
Vector 24 Occ=1.000000D+00 E=-2.294048D-01
MO Center= 6.9D-01, -5.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.304807 3 Cl py 37 -0.294137 2 C s
35 0.284650 2 C py 39 0.247516 2 C py
74 -0.230171 3 Cl py 31 0.184686 2 C py
62 0.182924 3 Cl py 34 -0.171621 2 C px
33 -0.170299 2 C s 41 -0.163701 2 C s
Vector 25 Occ=0.000000D+00 E=-5.646307D-02
MO Center= 6.5D-03, -6.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.447855 1 C pz 44 -0.430187 2 C pz
40 -0.399425 2 C pz 13 0.394049 1 C pz
36 -0.270684 2 C pz 9 0.263760 1 C pz
15 0.221404 1 C px 42 -0.212201 2 C px
38 -0.198361 2 C px 11 0.196044 1 C px
Vector 26 Occ=0.000000D+00 E=-3.930354D-02
MO Center= 4.1D-01, 1.7D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.390879 2 C s 76 -1.811706 3 Cl s
121 -1.041829 5 Cl s 37 0.573752 2 C s
78 0.534985 3 Cl py 14 0.504751 1 C s
77 0.456850 3 Cl px 43 0.450977 2 C py
16 0.425882 1 C py 15 -0.422821 1 C px
Vector 27 Occ=0.000000D+00 E=-1.453764D-02
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.445980 4 H s 14 -1.514194 1 C s
10 -0.812754 1 C s 15 0.798747 1 C px
121 0.708038 5 Cl s 76 -0.660283 3 Cl s
16 0.577408 1 C py 17 -0.555310 1 C pz
92 0.556918 4 H s 123 -0.374353 5 Cl py
Vector 28 Occ=0.000000D+00 E= 3.379808D-03
MO Center= -6.6D-02, 4.5D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.590265 1 C s 41 -7.649300 2 C s
121 -3.101767 5 Cl s 16 2.377404 1 C py
76 1.810105 3 Cl s 42 1.557745 2 C px
43 -1.367423 2 C py 93 1.336831 4 H s
17 -1.082940 1 C pz 123 0.988855 5 Cl py
Vector 29 Occ=0.000000D+00 E= 1.983904D-02
MO Center= 9.0D-01, -8.3D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.402838 1 C s 76 -4.562372 3 Cl s
42 3.079104 2 C px 43 2.390695 2 C py
121 2.388434 5 Cl s 16 -2.343288 1 C py
44 -2.179724 2 C pz 93 -1.894096 4 H s
15 1.617038 1 C px 78 1.302940 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.229888D-02
MO Center= -2.1D-01, -6.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.740818 2 C s 14 -6.087650 1 C s
15 -3.298008 1 C px 42 -2.155688 2 C px
17 1.628415 1 C pz 121 -1.340912 5 Cl s
93 -1.127050 4 H s 44 0.891775 2 C pz
123 0.875782 5 Cl py 76 -0.717438 3 Cl s
Vector 31 Occ=0.000000D+00 E= 4.690045D-02
MO Center= 1.9D-01, -3.0D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.511029 3 Cl pz 17 0.355394 1 C pz
124 0.337151 5 Cl pz 75 -0.265154 3 Cl pz
77 0.258123 3 Cl px 44 0.228174 2 C pz
120 -0.216658 5 Cl pz 15 0.175778 1 C px
122 0.169710 5 Cl px 13 -0.158415 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.138943D-02
MO Center= 1.1D-01, 8.1D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.117424 2 C s 14 -1.962582 1 C s
121 -1.331695 5 Cl s 15 -1.129526 1 C px
16 1.108085 1 C py 42 -1.103344 2 C px
78 -0.999915 3 Cl py 77 0.861921 3 Cl px
122 -0.690448 5 Cl px 76 -0.562023 3 Cl s
Vector 33 Occ=0.000000D+00 E= 7.771958D-02
MO Center= 4.4D-02, 7.9D-02, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.427646 1 C s 76 -2.226165 3 Cl s
93 -2.053648 4 H s 16 -1.370426 1 C py
43 1.376888 2 C py 42 1.252335 2 C px
44 -0.990416 2 C pz 41 -0.875370 2 C s
92 -0.850764 4 H s 122 0.661689 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.792958D-02
MO Center= 2.6D-01, -7.6D-02, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.035465 3 Cl pz 17 -0.762590 1 C pz
124 -0.564727 5 Cl pz 77 0.527343 3 Cl px
15 -0.376264 1 C px 75 -0.368110 3 Cl pz
44 0.319676 2 C pz 122 -0.296330 5 Cl px
120 0.280737 5 Cl pz 78 0.278496 3 Cl py
Vector 35 Occ=0.000000D+00 E= 8.281257D-02
MO Center= -6.8D-01, -3.2D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.078234 2 C s 14 -9.395615 1 C s
76 -5.047036 3 Cl s 43 3.583749 2 C py
16 -2.274433 1 C py 121 1.671286 5 Cl s
93 1.259384 4 H s 123 -1.250782 5 Cl py
10 1.172481 1 C s 17 1.028511 1 C pz
Vector 36 Occ=0.000000D+00 E= 8.902415D-02
MO Center= -5.3D-01, -2.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.371719 5 Cl pz 44 -0.957936 2 C pz
79 0.903140 3 Cl pz 17 -0.782962 1 C pz
122 0.681401 5 Cl px 42 -0.458333 2 C px
77 0.449888 3 Cl px 120 -0.397562 5 Cl pz
15 -0.369173 1 C px 123 0.364012 5 Cl py
Vector 37 Occ=0.000000D+00 E= 9.793506D-02
MO Center= -8.0D-02, -8.7D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.605233 1 C s 41 -9.978364 2 C s
15 4.450720 1 C px 16 3.388906 1 C py
93 3.385538 4 H s 121 -3.401064 5 Cl s
17 -3.130425 1 C pz 122 -1.521945 5 Cl px
77 0.946833 3 Cl px 76 -0.850161 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.092688D-01
MO Center= -2.7D-01, 2.5D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.281076 1 C s 41 -5.817703 2 C s
42 3.202968 2 C px 15 2.607583 1 C px
121 2.021068 5 Cl s 123 -1.686923 5 Cl py
78 1.675080 3 Cl py 44 -1.507240 2 C pz
77 -1.279318 3 Cl px 93 -1.272334 4 H s
Vector 39 Occ=0.000000D+00 E= 1.130009D-01
MO Center= -3.2D-01, -1.4D+00, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.231387 2 C s 16 -8.332691 1 C py
14 -7.207465 1 C s 121 6.374097 5 Cl s
43 6.173071 2 C py 76 -5.533253 3 Cl s
93 -5.016225 4 H s 17 1.988769 1 C pz
42 -1.116350 2 C px 44 -1.096445 2 C pz
Vector 40 Occ=0.000000D+00 E= 1.311731D-01
MO Center= 1.0D-01, -6.6D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.786435 2 C pz 17 3.490377 1 C pz
42 -1.882021 2 C px 79 1.800145 3 Cl pz
15 1.735090 1 C px 124 -1.438673 5 Cl pz
43 -1.007945 2 C py 16 0.921170 1 C py
77 0.898966 3 Cl px 122 -0.718044 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.363507D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.906699 2 C s 93 -6.813428 4 H s
15 -6.097824 1 C px 14 -4.419435 1 C s
17 3.623287 1 C pz 42 -3.081425 2 C px
16 -2.135378 1 C py 44 1.892958 2 C pz
43 -1.293433 2 C py 92 -1.275616 4 H s
Vector 42 Occ=0.000000D+00 E= 1.544630D-01
MO Center= 3.2D-01, -5.2D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.828579 1 C s 76 -15.615434 3 Cl s
42 11.999635 2 C px 41 -11.134465 2 C s
44 -7.552752 2 C pz 121 -6.306511 5 Cl s
43 5.844960 2 C py 15 3.339667 1 C px
78 3.239351 3 Cl py 123 2.175549 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.663649D-01
MO Center= -4.9D-02, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.840938 2 C s 14 64.649368 1 C s
15 16.872272 1 C px 42 16.448954 2 C px
17 -8.605830 1 C pz 44 -8.237647 2 C pz
76 2.340981 3 Cl s 77 -1.948739 3 Cl px
93 1.124396 4 H s 122 -1.074598 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.129319D-01
MO Center= 1.6D-01, -1.4D-02, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 28.781053 3 Cl s 121 -21.005679 5 Cl s
41 -18.500670 2 C s 43 -13.799285 2 C py
16 12.824888 1 C py 14 10.991403 1 C s
42 -8.337107 2 C px 44 7.858194 2 C pz
15 -7.321057 1 C px 123 4.681660 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.219024D-01
MO Center= -5.2D-01, -1.1D+00, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -24.018236 2 C s 14 23.603246 1 C s
121 14.269895 5 Cl s 16 -13.325757 1 C py
42 9.629174 2 C px 15 8.942622 1 C px
43 6.819663 2 C py 44 -6.651222 2 C pz
93 -5.825525 4 H s 76 -4.728744 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.693063D-01
MO Center= 2.9D-02, -3.2D-01, 7.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -36.312018 2 C s 14 35.177101 1 C s
15 9.173988 1 C px 42 8.689627 2 C px
17 -5.837475 1 C pz 10 -5.422674 1 C s
16 4.637556 1 C py 37 4.482816 2 C s
121 -4.264272 5 Cl s 44 -3.821321 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.291933D-01
MO Center= 2.1D-01, -4.5D-03, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.324177 3 Cl d 0 88 0.311493 3 Cl d 1
133 -0.245336 5 Cl d 1 51 0.224789 2 C d -1
89 -0.215207 3 Cl d 2 75 -0.211244 3 Cl pz
134 0.194904 5 Cl d 2 131 -0.192216 5 Cl d -1
132 -0.182752 5 Cl d 0 24 0.178117 1 C d -1
Vector 48 Occ=0.000000D+00 E= 3.306490D-01
MO Center= 1.4D-01, -2.0D-01, -1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.641850 1 C s 76 -4.636487 3 Cl s
42 4.474040 2 C px 16 -4.440865 1 C py
93 -3.579162 4 H s 41 -3.117239 2 C s
44 -3.038676 2 C pz 43 2.986596 2 C py
92 -2.315164 4 H s 78 1.367586 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.534097D-01
MO Center= 8.2D-01, 2.0D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.543474 3 Cl d -1 79 0.501494 3 Cl pz
75 -0.448369 3 Cl pz 44 -0.375813 2 C pz
124 0.283598 5 Cl pz 120 -0.282150 5 Cl pz
131 -0.254590 5 Cl d -1 77 0.251089 3 Cl px
89 0.247439 3 Cl d 2 73 -0.226991 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.578348D-01
MO Center= 2.1D-01, 2.2D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.507489 2 C s 14 -2.693704 1 C s
42 -1.616162 2 C px 16 -1.337698 1 C py
77 1.236749 3 Cl px 73 -1.106469 3 Cl px
118 1.084889 5 Cl px 37 -1.041771 2 C s
43 0.947646 2 C py 92 -0.929568 4 H s
Vector 51 Occ=0.000000D+00 E= 3.744382D-01
MO Center= 5.7D-01, 2.9D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.110774 2 C s 76 -5.017795 3 Cl s
14 -2.995865 1 C s 43 2.319167 2 C py
92 1.432825 4 H s 74 1.262796 3 Cl py
15 1.095916 1 C px 93 1.036218 4 H s
123 -0.907861 5 Cl py 44 -0.901951 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.846585D-01
MO Center= -4.8D-02, 2.1D-01, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.858873 3 Cl pz 79 -0.713747 3 Cl pz
73 0.421889 3 Cl px 132 -0.374126 5 Cl d 0
120 -0.355430 5 Cl pz 77 -0.352404 3 Cl px
72 -0.330185 3 Cl pz 124 0.323359 5 Cl pz
133 -0.319308 5 Cl d 1 87 -0.301478 3 Cl d 0
Vector 53 Occ=0.000000D+00 E= 3.872932D-01
MO Center= 2.1D-02, 2.2D-01, -6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.318028 1 C s 41 -6.765358 2 C s
121 -3.626950 5 Cl s 76 3.457838 3 Cl s
16 2.147418 1 C py 43 -2.055210 2 C py
37 1.814250 2 C s 11 -1.252931 1 C px
78 -1.138193 3 Cl py 119 1.024174 5 Cl py
Vector 54 Occ=0.000000D+00 E= 4.011092D-01
MO Center= -6.4D-01, 4.1D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.827634 3 Cl pz 79 0.825372 3 Cl pz
44 -0.796455 2 C pz 17 0.792482 1 C pz
124 -0.575872 5 Cl pz 120 0.452574 5 Cl pz
131 0.431017 5 Cl d -1 42 -0.424872 2 C px
73 -0.420931 3 Cl px 77 0.411210 3 Cl px
Vector 55 Occ=0.000000D+00 E= 4.042238D-01
MO Center= -7.2D-01, 5.0D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.734273 3 Cl s 10 3.350172 1 C s
121 -2.621031 5 Cl s 37 -2.421945 2 C s
119 2.181710 5 Cl py 43 -2.109662 2 C py
42 -1.850002 2 C px 15 -1.682526 1 C px
44 1.496447 2 C pz 92 -1.474745 4 H s
Vector 56 Occ=0.000000D+00 E= 4.184437D-01
MO Center= -4.0D-01, -1.6D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.787696 2 C s 76 -1.328151 3 Cl s
73 1.301756 3 Cl px 92 -1.061594 4 H s
118 -1.060641 5 Cl px 14 0.987713 1 C s
11 -0.967753 1 C px 10 -0.815125 1 C s
120 0.759358 5 Cl pz 39 0.734452 2 C py
Vector 57 Occ=0.000000D+00 E= 4.184848D-01
MO Center= -1.6D-01, 3.1D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.292531 5 Cl pz 75 1.157462 3 Cl pz
124 -0.864127 5 Cl pz 118 0.785017 5 Cl px
117 -0.595868 5 Cl pz 79 -0.573451 3 Cl pz
72 -0.548074 3 Cl pz 122 -0.507342 5 Cl px
73 0.426099 3 Cl px 119 0.388549 5 Cl py
Vector 58 Occ=0.000000D+00 E= 4.519588D-01
MO Center= 6.2D-03, -2.4D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.459448 2 C s 76 -6.585857 3 Cl s
14 -4.664450 1 C s 16 -4.666997 1 C py
43 3.335673 2 C py 93 -2.816730 4 H s
121 2.583133 5 Cl s 17 2.017669 1 C pz
37 2.019210 2 C s 74 1.811017 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.645643D-01
MO Center= -2.7D-01, 1.5D-01, 9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.337000 5 Cl pz 75 -0.998998 3 Cl pz
124 -0.881764 5 Cl pz 118 0.669095 5 Cl px
117 -0.614900 5 Cl pz 79 0.576804 3 Cl pz
73 -0.500026 3 Cl px 72 0.453478 3 Cl pz
122 -0.440753 5 Cl px 119 0.358418 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.841962D-01
MO Center= -1.8D-01, 1.9D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.288439 1 C s 76 -6.218951 3 Cl s
41 -5.075368 2 C s 42 4.723260 2 C px
16 -3.795829 1 C py 121 3.513559 5 Cl s
15 3.098737 1 C px 44 -3.089828 2 C pz
43 2.712089 2 C py 93 -2.138181 4 H s
Vector 61 Occ=0.000000D+00 E= 4.950429D-01
MO Center= -1.8D-01, -1.1D+00, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.011994 1 C pz 17 -0.816921 1 C pz
75 -0.588664 3 Cl pz 9 -0.541091 1 C pz
124 0.530408 5 Cl pz 40 0.522770 2 C pz
11 0.510217 1 C px 79 0.505088 3 Cl pz
15 -0.417259 1 C px 120 -0.395335 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.036980D-01
MO Center= -4.7D-01, -1.2D+00, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.882065 1 C s 16 -8.165921 1 C py
121 7.811037 5 Cl s 76 -6.571279 3 Cl s
41 -5.892000 2 C s 43 5.665285 2 C py
92 -5.235689 4 H s 42 4.727184 2 C px
44 -3.885061 2 C pz 15 3.507321 1 C px
Vector 63 Occ=0.000000D+00 E= 5.409987D-01
MO Center= 6.0D-01, -1.1D+00, -3.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.935623 1 C s 41 -13.383082 2 C s
42 4.501302 2 C px 76 -4.451232 3 Cl s
10 4.369862 1 C s 15 4.195071 1 C px
38 4.142349 2 C px 92 2.855626 4 H s
17 -2.714675 1 C pz 11 2.611024 1 C px
Vector 64 Occ=0.000000D+00 E= 5.676557D-01
MO Center= 6.4D-02, -5.3D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.470107 3 Cl s 41 -9.938382 2 C s
121 -8.692247 5 Cl s 16 5.307862 1 C py
14 5.194771 1 C s 43 -4.401504 2 C py
11 -4.286932 1 C px 10 -4.042440 1 C s
37 3.352300 2 C s 38 -3.249218 2 C px
Vector 65 Occ=0.000000D+00 E= 5.729858D-01
MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.819460 2 C pz 44 -1.790608 2 C pz
17 1.376114 1 C pz 13 -1.009785 1 C pz
79 0.972218 3 Cl pz 38 0.918327 2 C px
42 -0.903803 2 C px 75 -0.897099 3 Cl pz
15 0.676754 1 C px 36 -0.597925 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.935256D-01
MO Center= -5.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.334374 3 Cl s 92 -3.261157 4 H s
10 3.229103 1 C s 37 2.969768 2 C s
42 2.811469 2 C px 41 -2.464382 2 C s
14 2.372825 1 C s 43 2.060970 2 C py
12 -2.028510 1 C py 44 -1.960791 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.338049D-01
MO Center= -1.7D-01, -5.5D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.316891 1 C pz 11 0.821667 1 C px
41 0.821722 2 C s 17 -0.794521 1 C pz
120 -0.767217 5 Cl pz 40 -0.677512 2 C pz
14 -0.603315 1 C s 44 0.602989 2 C pz
124 0.546943 5 Cl pz 15 -0.522749 1 C px
Vector 68 Occ=0.000000D+00 E= 6.352794D-01
MO Center= 1.5D-01, -2.5D-01, -2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.667980 2 C s 14 -6.243371 1 C s
76 -4.543785 3 Cl s 10 3.514054 1 C s
38 2.465370 2 C px 121 2.276665 5 Cl s
37 -2.073304 2 C s 43 1.761422 2 C py
16 -1.676979 1 C py 40 -1.445520 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.884920D-01
MO Center= -7.9D-01, -2.7D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.409795 5 Cl s 16 -5.463781 1 C py
41 -4.723025 2 C s 15 4.222522 1 C px
76 -3.913684 3 Cl s 43 3.302916 2 C py
42 2.750537 2 C px 44 -2.264069 2 C pz
92 -2.203388 4 H s 10 1.864915 1 C s
Vector 70 Occ=0.000000D+00 E= 7.268199D-01
MO Center= 4.2D-02, -5.6D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.249125 2 C s 14 -10.845604 1 C s
76 -9.833628 3 Cl s 121 4.309145 5 Cl s
43 3.711689 2 C py 12 -2.428082 1 C py
10 2.351454 1 C s 91 -2.106710 4 H s
16 -1.977249 1 C py 77 1.512991 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.510301D-01
MO Center= 1.9D-01, -5.3D-01, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.107163 1 C s 41 -16.169679 2 C s
10 -9.687277 1 C s 37 9.329587 2 C s
42 7.033034 2 C px 76 -5.321041 3 Cl s
15 5.253270 1 C px 38 -4.847538 2 C px
44 -4.147365 2 C pz 11 -3.690470 1 C px
Vector 72 Occ=0.000000D+00 E= 7.776860D-01
MO Center= 6.7D-02, -5.9D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.588417 2 C s 14 19.047488 1 C s
10 -8.493810 1 C s 15 6.415866 1 C px
37 6.364207 2 C s 42 5.785761 2 C px
121 3.391634 5 Cl s 44 -3.241470 2 C pz
17 -2.882540 1 C pz 38 -2.802222 2 C px
Vector 73 Occ=0.000000D+00 E= 8.283980D-01
MO Center= -1.8D-01, -6.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.649237 1 C s 41 -15.843221 2 C s
37 9.418634 2 C s 10 -6.802068 1 C s
42 4.080696 2 C px 15 3.600186 1 C px
11 -3.486111 1 C px 121 -3.256294 5 Cl s
16 2.739369 1 C py 17 -2.544232 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.444816D-01
MO Center= 1.7D-01, -8.3D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.209837 2 C pz 13 -0.851213 1 C pz
75 -0.766177 3 Cl pz 99 0.640725 4 H pz
38 0.564881 2 C px 44 -0.524280 2 C pz
11 -0.487322 1 C px 79 0.450132 3 Cl pz
87 -0.446849 3 Cl d 0 51 0.443107 2 C d -1
Vector 75 Occ=0.000000D+00 E= 8.811588D-01
MO Center= -6.0D-01, -8.2D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.347877 1 C pz 99 -0.720715 4 H pz
40 -0.704037 2 C pz 11 0.672093 1 C px
120 -0.646562 5 Cl pz 17 -0.435583 1 C pz
131 0.437097 5 Cl d -1 53 -0.433426 2 C d 1
12 0.359093 1 C py 52 -0.358687 2 C d 0
Vector 76 Occ=0.000000D+00 E= 9.807565D-01
MO Center= -6.3D-01, -5.9D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.949326 5 Cl s 76 -2.935953 3 Cl s
37 -2.441772 2 C s 11 2.212999 1 C px
14 -2.022272 1 C s 16 -1.912937 1 C py
12 -1.474456 1 C py 10 1.388168 1 C s
60 1.373765 3 Cl s 42 1.321450 2 C px
Vector 77 Occ=0.000000D+00 E= 1.071435D+00
MO Center= 1.1D+00, -7.3D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.770280 3 Cl s 60 -4.838424 3 Cl s
37 4.209297 2 C s 14 -4.039676 1 C s
43 -2.919021 2 C py 41 -2.862671 2 C s
42 -2.777974 2 C px 59 2.538085 3 Cl s
16 2.441867 1 C py 44 2.169358 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.131111D+00
MO Center= -4.0D-01, -9.6D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.295302 1 C d 0 99 -1.031076 4 H pz
40 0.910721 2 C pz 24 -0.861834 1 C d -1
23 -0.738676 1 C d -2 13 -0.694588 1 C pz
53 0.618398 2 C d 1 38 0.605024 2 C px
26 0.601142 1 C d 1 51 0.588731 2 C d -1
Vector 79 Occ=0.000000D+00 E= 1.133289D+00
MO Center= -1.1D+00, -2.5D-01, 6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.919770 2 C s 11 -5.563175 1 C px
41 -4.855811 2 C s 105 -4.785723 5 Cl s
10 -4.374998 1 C s 121 4.274029 5 Cl s
15 2.828706 1 C px 38 -2.417209 2 C px
13 2.188503 1 C pz 104 2.093503 5 Cl s
Vector 80 Occ=0.000000D+00 E= 1.190240D+00
MO Center= 4.0D-01, -7.6D-01, 4.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.380845 1 C s 14 -9.421717 1 C s
37 -7.039671 2 C s 41 6.422596 2 C s
38 6.293032 2 C px 11 4.437604 1 C px
60 -4.256777 3 Cl s 40 -3.471789 2 C pz
42 -2.858555 2 C px 13 -2.393537 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.203578D+00
MO Center= 1.4D-01, -8.1D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.359790 2 C d 0 13 -0.912086 1 C pz
26 0.910287 1 C d 1 53 0.872465 2 C d 1
40 0.767225 2 C pz 24 0.729983 1 C d -1
27 -0.719116 1 C d 2 25 0.688351 1 C d 0
50 -0.648777 2 C d -2 11 -0.537004 1 C px
Vector 82 Occ=0.000000D+00 E= 1.244403D+00
MO Center= -2.8D-01, -8.1D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.589079 2 C s 14 7.732844 1 C s
10 -7.108157 1 C s 41 -5.883586 2 C s
92 -3.263739 4 H s 60 -2.986550 3 Cl s
12 -2.938154 1 C py 105 2.641091 5 Cl s
39 2.505107 2 C py 16 -2.277245 1 C py
Vector 83 Occ=0.000000D+00 E= 1.315592D+00
MO Center= -4.8D-01, -6.8D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.918953 5 Cl s 16 1.996097 1 C py
10 -1.904706 1 C s 37 -1.786740 2 C s
14 -1.771431 1 C s 121 -1.776979 5 Cl s
6 1.659986 1 C s 33 1.610183 2 C s
38 1.516749 2 C px 12 -1.412950 1 C py
Vector 84 Occ=0.000000D+00 E= 1.427374D+00
MO Center= -5.4D-01, -9.8D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.829918 1 C s 91 -4.466594 4 H s
92 -2.613157 4 H s 121 2.352563 5 Cl s
14 -2.226889 1 C s 98 -1.943635 4 H py
27 -1.722438 1 C d 2 11 -1.571611 1 C px
16 -1.567843 1 C py 8 -1.405147 1 C py
Vector 85 Occ=0.000000D+00 E= 1.438236D+00
MO Center= -2.2D-01, -1.2D+00, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.805906 1 C s 41 7.560036 2 C s
14 -6.788775 1 C s 37 -6.773799 2 C s
38 2.802384 2 C px 121 2.586042 5 Cl s
91 -2.516839 4 H s 92 -2.472602 4 H s
16 -2.260268 1 C py 11 2.165859 1 C px
Vector 86 Occ=0.000000D+00 E= 1.670538D+00
MO Center= 2.5D-01, -9.1D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.548175 1 C s 41 -10.126249 2 C s
37 9.723809 2 C s 10 -5.289746 1 C s
42 3.514048 2 C px 60 -3.329820 3 Cl s
23 3.251138 1 C d -2 15 2.869313 1 C px
50 2.762959 2 C d -2 44 -2.067076 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.141596D+00
MO Center= 4.9D-01, 2.9D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.501086 3 Cl pz 69 1.378153 3 Cl pz
117 -1.033776 5 Cl pz 114 0.974774 5 Cl pz
75 0.874206 3 Cl pz 70 -0.751334 3 Cl px
67 0.689245 3 Cl px 120 0.576254 5 Cl pz
63 -0.540096 3 Cl pz 115 -0.516733 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184344D+00
MO Center= 8.8D-01, 3.3D-01, -5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.594936 2 C s 14 -1.973541 1 C s
37 -1.739944 2 C s 71 -1.468150 3 Cl py
10 1.314829 1 C s 70 1.262534 3 Cl px
67 -1.200349 3 Cl px 68 1.201583 3 Cl py
38 0.910886 2 C px 73 -0.852413 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.200315D+00
MO Center= -5.1D-01, 4.6D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.529656 5 Cl pz 114 -1.383680 5 Cl pz
72 -1.094757 3 Cl pz 69 0.962119 3 Cl pz
120 -0.928350 5 Cl pz 115 0.762712 5 Cl px
112 -0.690018 5 Cl px 75 0.669958 3 Cl pz
70 -0.545141 3 Cl px 108 0.538605 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.217823D+00
MO Center= -1.1D-01, 3.5D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.786507 1 C s 41 -1.544905 2 C s
76 -1.347272 3 Cl s 15 1.175468 1 C px
91 -1.119174 4 H s 115 -1.073467 5 Cl px
42 1.046439 2 C px 112 0.930065 5 Cl px
37 0.875620 2 C s 121 0.867793 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237248D+00
MO Center= 1.3D+00, 2.1D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.692799 3 Cl d -1 83 0.543105 3 Cl d 1
84 -0.478619 3 Cl d 2 86 -0.466181 3 Cl d -1
88 -0.356431 3 Cl d 1 89 0.316400 3 Cl d 2
117 -0.225599 5 Cl pz 127 -0.224009 5 Cl d 0
82 0.220826 3 Cl d 0 114 0.202887 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.250284D+00
MO Center= 3.7D-02, 3.2D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.957712 5 Cl py 14 0.917823 1 C s
113 0.860787 5 Cl py 42 0.774729 2 C px
76 -0.756924 3 Cl s 41 -0.704456 2 C s
119 0.572762 5 Cl py 91 -0.559768 4 H s
70 -0.543002 3 Cl px 82 -0.461801 3 Cl d 0
Vector 93 Occ=0.000000D+00 E= 2.275339D+00
MO Center= -1.3D+00, 4.1D-01, 5.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.764323 5 Cl d 0 132 -0.506444 5 Cl d 0
125 -0.408885 5 Cl d -2 128 0.401971 5 Cl d 1
126 -0.364007 5 Cl d -1 130 0.271331 5 Cl d -2
133 -0.265550 5 Cl d 1 44 -0.246356 2 C pz
72 0.247427 3 Cl pz 131 0.242636 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.299409D+00
MO Center= -2.6D-01, 2.9D-01, 5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.170812 2 C s 14 -6.282461 1 C s
15 -1.583452 1 C px 42 -1.321402 2 C px
37 -1.243424 2 C s 71 -1.195964 3 Cl py
76 -1.034994 3 Cl s 17 0.934894 1 C pz
68 0.843217 3 Cl py 10 0.733711 1 C s
Vector 95 Occ=0.000000D+00 E= 2.308539D+00
MO Center= -7.2D-01, 4.5D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.022373 5 Cl s 16 -1.567407 1 C py
14 -1.258566 1 C s 115 -1.055484 5 Cl px
116 0.886470 5 Cl py 112 0.864763 5 Cl px
93 -0.765034 4 H s 113 -0.703203 5 Cl py
71 0.650420 3 Cl py 76 0.634478 3 Cl s
Vector 96 Occ=0.000000D+00 E= 2.366522D+00
MO Center= 3.4D-01, 2.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.620349 3 Cl d 0 87 -0.546944 3 Cl d 0
126 -0.473700 5 Cl d -1 81 -0.385438 3 Cl d -1
131 0.381625 5 Cl d -1 80 -0.363245 3 Cl d -2
86 0.343025 3 Cl d -1 128 -0.342599 5 Cl d 1
85 0.321327 3 Cl d -2 129 0.310707 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.414069D+00
MO Center= -4.3D-01, 3.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.642863 5 Cl d -1 131 -0.581703 5 Cl d -1
82 0.479600 3 Cl d 0 87 -0.475406 3 Cl d 0
128 0.401173 5 Cl d 1 129 -0.382218 5 Cl d 2
133 -0.368032 5 Cl d 1 134 0.348684 5 Cl d 2
13 -0.327508 1 C pz 40 0.315991 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.420160D+00
MO Center= 3.5D-01, 2.5D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.541812 3 Cl s 121 -3.124331 5 Cl s
16 2.539224 1 C py 43 -2.417424 2 C py
10 -2.352130 1 C s 37 2.127360 2 C s
42 -1.884239 2 C px 44 1.588414 2 C pz
15 -1.252938 1 C px 14 -1.218980 1 C s
Vector 99 Occ=0.000000D+00 E= 2.422423D+00
MO Center= 5.7D-01, 2.2D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.474691 2 C s 14 -4.257310 1 C s
76 -3.626306 3 Cl s 121 3.154628 5 Cl s
37 -2.639296 2 C s 16 -2.041249 1 C py
43 1.729933 2 C py 10 1.601071 1 C s
71 -1.080335 3 Cl py 23 -0.990386 1 C d -2
Vector 100 Occ=0.000000D+00 E= 2.449074D+00
MO Center= -7.6D-01, 2.3D-01, 3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.650200 1 C s 37 -3.457658 2 C s
11 1.846208 1 C px 38 1.713786 2 C px
14 -1.325558 1 C s 91 -1.320786 4 H s
16 0.948700 1 C py 76 0.945681 3 Cl s
13 -0.931989 1 C pz 92 0.795820 4 H s
Vector 101 Occ=0.000000D+00 E= 2.546399D+00
MO Center= -4.5D-01, -3.7D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.472529 1 C s 41 -4.141912 2 C s
91 2.262962 4 H s 12 1.906037 1 C py
37 1.612656 2 C s 60 -1.462084 3 Cl s
105 -1.425240 5 Cl s 121 -0.929243 5 Cl s
71 0.870309 3 Cl py 42 0.815335 2 C px
Vector 102 Occ=0.000000D+00 E= 2.588222D+00
MO Center= 1.1D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.026056 2 C pz 9 0.886013 1 C pz
32 -0.842514 2 C pz 5 -0.735455 1 C pz
34 0.511511 2 C px 40 -0.502361 2 C pz
7 0.441474 1 C px 30 -0.420308 2 C px
3 -0.368817 1 C px 72 -0.346063 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.708894D+00
MO Center= 1.2D-01, -9.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.157877 1 C s 41 -7.949826 2 C s
10 -4.959944 1 C s 91 3.811803 4 H s
60 2.011528 3 Cl s 39 -1.731964 2 C py
38 -1.616509 2 C px 12 1.598843 1 C py
42 1.509581 2 C px 40 1.272921 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734157D+00
MO Center= -2.7D-01, -2.0D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.178449 1 C s 41 -6.772584 2 C s
10 -6.023843 1 C s 37 5.576674 2 C s
60 -3.471320 3 Cl s 105 2.955967 5 Cl s
42 2.020549 2 C px 116 -1.975429 5 Cl py
71 1.713963 3 Cl py 39 1.561693 2 C py
Vector 105 Occ=0.000000D+00 E= 2.760625D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.239574 1 C pz 36 -1.124017 2 C pz
5 -0.855593 1 C pz 32 0.754671 2 C pz
7 0.619912 1 C px 34 -0.561888 2 C px
17 0.502563 1 C pz 44 -0.485495 2 C pz
13 -0.482311 1 C pz 40 0.457200 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.921919D+00
MO Center= -3.8D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.239645 2 C s 41 -4.888885 2 C s
14 3.669107 1 C s 10 -3.314299 1 C s
91 -1.776467 4 H s 11 -1.697219 1 C px
15 1.575077 1 C px 12 -1.545292 1 C py
60 -1.278668 3 Cl s 13 1.265103 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.973844D+00
MO Center= 1.0D-01, -8.6D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.590160 2 C s 14 -3.673738 1 C s
37 -2.500964 2 C s 10 2.154863 1 C s
15 -1.449463 1 C px 42 -1.183678 2 C px
60 1.002621 3 Cl s 11 0.957733 1 C px
35 -0.933313 2 C py 26 0.896412 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.974295D+00
MO Center= 8.2D-02, -9.2D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.618034 2 C s 20 -0.510730 1 C d 0
14 -0.494449 1 C s 21 -0.442092 1 C d 1
49 -0.428542 2 C d 2 48 0.419781 2 C d 1
47 0.415260 2 C d 0 52 -0.372760 2 C d 0
37 -0.346651 2 C s 46 0.331762 2 C d -1
Vector 109 Occ=0.000000D+00 E= 3.101528D+00
MO Center= -9.2D-02, -8.5D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.386417 2 C s 14 4.953576 1 C s
37 3.733074 2 C s 10 -2.972619 1 C s
91 1.780660 4 H s 8 1.122191 1 C py
42 1.073352 2 C px 60 -1.018867 3 Cl s
15 0.938936 1 C px 11 -0.904354 1 C px
Vector 110 Occ=0.000000D+00 E= 3.103389D+00
MO Center= 3.7D-02, -9.3D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.581366 1 C d -1 46 0.575570 2 C d -1
47 -0.447638 2 C d 0 45 0.367825 2 C d -2
24 -0.315646 1 C d -1 52 0.309481 2 C d 0
22 -0.307851 1 C d 2 21 0.304120 1 C d 1
51 -0.272702 2 C d -1 13 -0.225319 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.208990D+00
MO Center= -3.7D-01, -8.9D-01, 4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.357854 2 C s 105 -2.047429 5 Cl s
11 -1.575707 1 C px 41 -1.528718 2 C s
8 1.515277 1 C py 116 1.279220 5 Cl py
14 1.191371 1 C s 7 -1.096805 1 C px
23 -1.060231 1 C d -2 115 -0.991853 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.273897D+00
MO Center= 6.8D-02, -9.3D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.121407 3 Cl s 91 1.453375 4 H s
37 -1.419524 2 C s 10 -1.396464 1 C s
8 1.203321 1 C py 92 1.073157 4 H s
98 0.954353 4 H py 39 -0.908552 2 C py
16 0.903845 1 C py 70 -0.905728 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.288510D+00
MO Center= 1.1D-01, -7.9D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.896170 1 C s 14 -4.375168 1 C s
41 2.656219 2 C s 37 -2.497004 2 C s
91 -1.788715 4 H s 34 1.554359 2 C px
105 -1.485921 5 Cl s 38 1.051469 2 C px
42 -0.943110 2 C px 36 -0.894601 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.300543D+00
MO Center= -3.1D-02, -9.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.631337 2 C d -1 24 -0.623277 1 C d -1
19 0.613818 1 C d -1 51 0.555490 2 C d -1
13 -0.346887 1 C pz 40 0.347368 2 C pz
18 0.334394 1 C d -2 23 -0.318694 1 C d -2
50 0.318312 2 C d -2 20 -0.308385 1 C d 0
Vector 115 Occ=0.000000D+00 E= 3.360101D+00
MO Center= -4.1D-02, -8.8D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.029983 2 C s 10 -5.216909 1 C s
14 4.694991 1 C s 41 -4.281491 2 C s
38 -2.424897 2 C px 11 -1.918137 1 C px
42 1.468209 2 C px 7 -1.434885 1 C px
13 1.185291 1 C pz 40 1.059731 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.544732D+00
MO Center= 1.1D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.780784 2 C pz 52 0.649487 2 C d 0
47 -0.617977 2 C d 0 13 -0.580992 1 C pz
11 -0.557406 1 C px 53 0.508644 2 C d 1
27 -0.505677 1 C d 2 21 -0.493884 1 C d 1
48 -0.490033 2 C d 1 20 -0.481394 1 C d 0
Vector 117 Occ=0.000000D+00 E= 3.545292D+00
MO Center= -1.6D-01, -8.5D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.070053 2 C s 14 -4.526937 1 C s
38 2.756564 2 C px 37 -2.660950 2 C s
11 2.542250 1 C px 60 -2.449316 3 Cl s
10 2.399745 1 C s 91 2.225754 4 H s
7 2.031429 1 C px 27 1.757593 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.707573D+00
MO Center= -8.1D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.479330 2 C s 14 -2.720522 1 C s
23 -1.978790 1 C d -2 121 1.780975 5 Cl s
76 -1.520256 3 Cl s 50 -1.426869 2 C d -2
37 -1.248890 2 C s 16 -1.220353 1 C py
12 -1.156246 1 C py 39 1.129243 2 C py
Vector 119 Occ=0.000000D+00 E= 3.842559D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018177 4 H pz 99 -0.853922 4 H pz
94 0.509474 4 H px 97 -0.427408 4 H px
13 0.352678 1 C pz 19 0.319334 1 C d -1
20 -0.310189 1 C d 0 24 -0.302283 1 C d -1
25 0.299088 1 C d 0 95 0.273554 4 H py
Vector 120 Occ=0.000000D+00 E= 3.945845D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.429860 1 C s 37 -2.963464 2 C s
11 2.561515 1 C px 38 1.897485 2 C px
121 1.217251 5 Cl s 40 -1.076181 2 C pz
97 -1.067418 4 H px 13 -1.044468 1 C pz
94 1.041910 4 H px 12 -0.884080 1 C py
Vector 121 Occ=0.000000D+00 E= 4.350614D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.650841 1 C s 7 -1.365107 1 C px
91 -1.347432 4 H s 37 -1.318113 2 C s
34 -1.272842 2 C px 60 1.106555 3 Cl s
76 -1.077911 3 Cl s 121 0.984538 5 Cl s
92 -0.905955 4 H s 105 -0.897469 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.793389D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.966586 1 C s 41 1.630566 2 C s
92 -1.369895 4 H s 14 -1.334078 1 C s
16 -1.264941 1 C py 7 1.240619 1 C px
34 1.121779 2 C px 60 -1.033097 3 Cl s
8 0.966588 1 C py 121 0.956310 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.581546D+00
MO Center= 2.7D-01, 3.4D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.548054 1 C s 58 2.460139 3 Cl s
57 -2.056678 3 Cl s 103 2.043494 5 Cl s
76 -1.979543 3 Cl s 102 -1.712641 5 Cl s
59 -1.602094 3 Cl s 60 1.405004 3 Cl s
104 -1.331773 5 Cl s 121 -1.255859 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.681461D+00
MO Center= -3.1D-01, 3.7D-01, 5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.480523 5 Cl s 76 2.463266 3 Cl s
58 -2.077747 3 Cl s 121 -2.084110 5 Cl s
102 -2.062345 5 Cl s 57 1.722235 3 Cl s
104 -1.641247 5 Cl s 14 -1.420949 1 C s
59 1.376001 3 Cl s 105 1.345770 5 Cl s
Vector 125 Occ=0.000000D+00 E= 2.315821D+01
MO Center= 1.3D-01, -8.9D-01, 1.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.686998 2 C s 28 -1.562405 2 C s
14 1.445846 1 C s 2 1.386125 1 C s
1 -1.284503 1 C s 41 -1.200916 2 C s
42 0.559021 2 C px 33 -0.532199 2 C s
91 0.529926 4 H s 37 0.465689 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376701D+01
MO Center= -8.8D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.736762 1 C s 1 -1.571872 1 C s
29 -1.428717 2 C s 28 1.292738 2 C s
6 -0.679384 1 C s 33 0.546710 2 C s
10 -0.497794 1 C s 34 -0.437478 2 C px
14 -0.406254 1 C s 7 -0.381307 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558061D+01
MO Center= -6.0D-03, 3.6D-01, -9.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.124766 3 Cl pz 63 2.104163 3 Cl pz
111 2.106938 5 Cl pz 108 2.085750 5 Cl pz
69 -1.494566 3 Cl pz 114 -1.477278 5 Cl pz
64 1.061818 3 Cl px 61 1.051522 3 Cl px
109 1.053125 5 Cl px 106 1.042535 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569112D+01
MO Center= 7.8D-01, 2.9D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.207361 3 Cl py 62 2.188471 3 Cl py
64 -1.982512 3 Cl px 61 -1.965158 3 Cl px
68 -1.570927 3 Cl py 67 1.403114 3 Cl px
109 1.149766 5 Cl px 106 1.139224 5 Cl px
110 1.021056 5 Cl py 107 1.011810 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569470D+01
MO Center= -2.8D-02, 3.6D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.146204 5 Cl pz 66 2.124239 3 Cl pz
108 -2.126900 5 Cl pz 63 2.105891 3 Cl pz
114 1.518506 5 Cl pz 69 -1.507812 3 Cl pz
109 -1.038751 5 Cl px 106 -1.029412 5 Cl px
64 1.014348 3 Cl px 61 1.005592 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584588D+01
MO Center= -8.1D-01, 4.2D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.586495 1 C s 41 -2.348481 2 C s
109 -1.917819 5 Cl px 106 -1.903284 5 Cl px
110 -1.793396 5 Cl py 107 -1.779946 5 Cl py
111 1.440418 5 Cl pz 108 1.429539 5 Cl pz
112 1.373171 5 Cl px 65 1.312288 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664437D+01
MO Center= -3.8D-01, 3.6D-01, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.143298 5 Cl py 110 2.143038 5 Cl py
106 -1.727985 5 Cl px 109 -1.728031 5 Cl px
113 -1.642671 5 Cl py 62 1.386943 3 Cl py
65 1.385795 3 Cl py 61 1.343251 3 Cl px
64 1.342579 3 Cl px 112 1.321126 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718339D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.925199 2 C s 14 -2.577053 1 C s
37 -2.543554 2 C s 10 1.951424 1 C s
60 1.959881 3 Cl s 61 -1.772003 3 Cl px
64 -1.762246 3 Cl px 62 -1.747118 3 Cl py
65 -1.737339 3 Cl py 107 1.699777 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148793D+02
MO Center= 2.5D-01, 3.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.467090 3 Cl s 101 1.236893 5 Cl s
55 -1.179110 3 Cl s 57 -1.115203 3 Cl s
100 -0.994265 5 Cl s 102 -0.939010 5 Cl s
58 0.764377 3 Cl s 103 0.641987 5 Cl s
14 0.561078 1 C s 76 -0.444669 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149882D+02
MO Center= -2.9D-01, 3.8D-01, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.467702 5 Cl s 56 -1.237973 3 Cl s
100 -1.179241 5 Cl s 102 -1.118400 5 Cl s
55 0.994495 3 Cl s 57 0.944592 3 Cl s
103 0.770606 5 Cl s 58 -0.652637 3 Cl s
76 0.573259 3 Cl s 121 -0.484520 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007459D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007077D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.963134D+00
MO Center= 6.0D-01, -8.9D-01, -6.3D-02, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.561095 2 C s 29 0.460559 2 C s
1 0.051494 1 C s 2 0.042742 1 C s
14 -0.034076 1 C s 41 0.029052 2 C s
Vector 4 Occ=1.000000D+00 E=-9.959198D+00
MO Center= -5.5D-01, -9.1D-01, 5.2D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.560902 1 C s 2 0.460280 1 C s
28 -0.051728 2 C s 29 -0.042001 2 C s
Vector 5 Occ=1.000000D+00 E=-9.237736D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610031 3 Cl s 57 0.496261 3 Cl s
56 -0.326373 3 Cl s 55 -0.121764 3 Cl s
59 0.062942 3 Cl s 76 0.051546 3 Cl s
14 -0.040632 1 C s 60 -0.029798 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.199911D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610103 5 Cl s 102 0.496229 5 Cl s
101 -0.326371 5 Cl s 100 -0.121764 5 Cl s
104 0.062915 5 Cl s 121 0.040080 5 Cl s
105 -0.029930 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.064334D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.817866 3 Cl py 61 0.718038 3 Cl px
63 -0.576767 3 Cl pz 65 0.220658 3 Cl py
64 0.193721 3 Cl px 66 -0.155608 3 Cl pz
68 0.036278 3 Cl py 67 0.031837 3 Cl px
69 -0.025577 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.053197D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.870615 3 Cl py 61 0.855073 3 Cl px
65 -0.234814 3 Cl py 64 0.230621 3 Cl px
63 -0.170014 3 Cl pz 66 -0.045854 3 Cl pz
68 -0.038301 3 Cl py 67 0.037589 3 Cl px
Vector 9 Occ=1.000000D+00 E=-7.053083D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.075287 3 Cl pz 61 0.520559 3 Cl px
62 0.301284 3 Cl py 66 0.290009 3 Cl pz
64 0.140397 3 Cl px 65 0.081258 3 Cl py
69 0.047287 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.026574D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.976156 5 Cl py 106 -0.743227 5 Cl px
110 0.263359 5 Cl py 109 -0.200519 5 Cl px
108 0.109164 5 Cl pz 113 0.043351 5 Cl py
112 -0.033000 5 Cl px 111 0.029453 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.015741D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.071349 5 Cl pz 106 0.535801 5 Cl px
107 0.288139 5 Cl py 111 0.288947 5 Cl pz
109 0.144507 5 Cl px 110 0.077712 5 Cl py
114 0.047172 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.014992D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.823527 5 Cl px 107 0.693934 5 Cl py
108 -0.598494 5 Cl pz 109 0.222108 5 Cl px
110 0.187154 5 Cl py 111 -0.161415 5 Cl pz
112 0.036225 5 Cl px 113 0.030533 5 Cl py
114 -0.026329 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.429497D-01
MO Center= 9.8D-01, -1.1D-01, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.495281 3 Cl s 60 0.450105 3 Cl s
58 -0.327180 3 Cl s 14 0.274303 1 C s
33 0.227440 2 C s 76 -0.206654 3 Cl s
57 -0.177105 3 Cl s 104 0.141065 5 Cl s
6 0.135086 1 C s 105 0.125767 5 Cl s
Vector 14 Occ=1.000000D+00 E=-7.973323D-01
MO Center= -8.8D-01, 6.3D-02, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.483017 5 Cl s 105 0.445242 5 Cl s
103 -0.320365 5 Cl s 59 -0.237804 3 Cl s
6 0.225854 1 C s 60 -0.208495 3 Cl s
102 -0.174043 5 Cl s 58 0.155103 3 Cl s
121 -0.147984 5 Cl s 41 0.146130 2 C s
Vector 15 Occ=1.000000D+00 E=-6.726126D-01
MO Center= -2.9D-01, -5.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.320213 1 C s 104 -0.321808 5 Cl s
105 -0.318658 5 Cl s 33 0.275357 2 C s
103 0.208112 5 Cl s 59 -0.197504 3 Cl s
60 -0.196168 3 Cl s 10 0.192330 1 C s
37 0.144761 2 C s 58 0.126257 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.168552D-01
MO Center= 2.5D-01, -4.3D-01, -6.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.273807 3 Cl s 41 -0.270509 2 C s
33 0.260649 2 C s 14 0.236034 1 C s
59 -0.220094 3 Cl s 37 0.218665 2 C s
6 -0.197744 1 C s 10 -0.172091 1 C s
91 -0.167531 4 H s 71 -0.160959 3 Cl py
Vector 17 Occ=1.000000D+00 E=-4.436663D-01
MO Center= 2.9D-01, -3.3D-01, -5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.250444 3 Cl py 7 0.195467 1 C px
34 -0.188077 2 C px 60 0.171553 3 Cl s
116 0.169793 5 Cl py 62 -0.166597 3 Cl py
70 0.140863 3 Cl px 3 0.138665 1 C px
72 -0.137183 3 Cl pz 30 -0.130489 2 C px
Vector 18 Occ=1.000000D+00 E=-4.218741D-01
MO Center= -9.7D-01, -2.5D-01, 5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.287887 2 C s 115 0.261711 5 Cl px
8 0.241869 1 C py 14 -0.235796 1 C s
116 -0.234619 5 Cl py 105 -0.196153 5 Cl s
106 -0.170138 5 Cl px 4 0.160620 1 C py
107 0.153477 5 Cl py 37 -0.146765 2 C s
Vector 19 Occ=1.000000D+00 E=-3.672291D-01
MO Center= 6.9D-01, -1.9D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.352306 3 Cl pz 63 -0.217020 3 Cl pz
75 0.181468 3 Cl pz 70 0.175570 3 Cl px
36 0.168756 2 C pz 69 0.159507 3 Cl pz
117 0.150141 5 Cl pz 9 0.138624 1 C pz
61 -0.108185 3 Cl px 32 0.107101 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.371938D-01
MO Center= 1.3D+00, -6.6D-03, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484641 1 C s 41 -0.471796 2 C s
70 0.405215 3 Cl px 71 -0.312874 3 Cl py
61 -0.249454 3 Cl px 73 0.229429 3 Cl px
62 0.195395 3 Cl py 67 0.186366 3 Cl px
74 -0.184201 3 Cl py 37 0.182762 2 C s
Vector 21 Occ=1.000000D+00 E=-3.204514D-01
MO Center= -5.4D-01, 1.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.371960 5 Cl pz 72 -0.274233 3 Cl pz
108 -0.229733 5 Cl pz 120 0.212530 5 Cl pz
115 0.186182 5 Cl px 63 0.169184 3 Cl pz
114 0.169599 5 Cl pz 75 -0.160078 3 Cl pz
70 -0.136273 3 Cl px 9 0.128862 1 C pz
Vector 22 Occ=1.000000D+00 E=-2.852819D-01
MO Center= -1.5D+00, 3.5D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.487043 2 C s 14 0.467931 1 C s
115 0.356943 5 Cl px 116 0.330511 5 Cl py
117 -0.267576 5 Cl pz 118 0.232664 5 Cl px
106 -0.219232 5 Cl px 119 0.210164 5 Cl py
107 -0.206281 5 Cl py 120 -0.172983 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.323198D-01
MO Center= -2.4D-01, -2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.291709 5 Cl pz 72 0.219433 3 Cl pz
9 -0.209447 1 C pz 120 0.207355 5 Cl pz
36 -0.190924 2 C pz 13 -0.178597 1 C pz
108 -0.176442 5 Cl pz 40 -0.160926 2 C pz
75 0.159690 3 Cl pz 115 0.146086 5 Cl px
Vector 24 Occ=0.000000D+00 E=-1.626518D-01
MO Center= 5.5D-01, -7.1D-01, -8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.359862 2 C s 76 -0.325152 3 Cl s
121 0.315230 5 Cl s 35 -0.261599 2 C py
71 0.258607 3 Cl py 16 -0.255177 1 C py
39 -0.251257 2 C py 74 0.222778 3 Cl py
42 0.202277 2 C px 38 0.191693 2 C px
Vector 25 Occ=0.000000D+00 E=-4.544901D-02
MO Center= 1.1D-01, -6.7D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.474691 1 C pz 44 -0.469513 2 C pz
40 -0.421322 2 C pz 13 0.382299 1 C pz
36 -0.276010 2 C pz 9 0.249209 1 C pz
15 0.234113 1 C px 42 -0.230922 2 C px
38 -0.209222 2 C px 11 0.189710 1 C px
Vector 26 Occ=0.000000D+00 E=-3.022874D-02
MO Center= 4.1D-01, 2.1D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.390001 2 C s 76 -1.952887 3 Cl s
121 -1.147329 5 Cl s 14 0.749870 1 C s
37 0.592218 2 C s 78 0.590344 3 Cl py
16 0.515287 1 C py 77 0.504426 3 Cl px
42 0.484708 2 C px 43 0.486521 2 C py
Vector 27 Occ=0.000000D+00 E=-1.057430D-02
MO Center= -1.1D+00, -1.7D+00, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.540460 4 H s 14 -1.700210 1 C s
10 -0.770988 1 C s 15 0.749586 1 C px
121 0.642556 5 Cl s 16 0.600725 1 C py
92 0.577072 4 H s 17 -0.536647 1 C pz
76 -0.495494 3 Cl s 123 -0.367455 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.342879D-03
MO Center= -6.8D-02, 2.1D-01, -2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.881798 1 C s 41 -7.827675 2 C s
121 -3.111632 5 Cl s 16 2.285332 1 C py
76 1.824856 3 Cl s 42 1.558483 2 C px
43 -1.246182 2 C py 93 1.233028 4 H s
17 -1.050657 1 C pz 123 1.028447 5 Cl py
Vector 29 Occ=0.000000D+00 E= 2.396201D-02
MO Center= 1.0D+00, -4.6D-03, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.681483 1 C s 76 -4.378975 3 Cl s
42 2.860436 2 C px 121 2.483997 5 Cl s
43 2.390604 2 C py 16 -2.284939 1 C py
44 -2.070600 2 C pz 93 -1.684803 4 H s
15 1.574280 1 C px 78 1.219849 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.900212D-02
MO Center= -1.3D-01, -7.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.438626 2 C s 14 -8.082277 1 C s
15 -3.996499 1 C px 42 -2.838091 2 C px
17 1.935177 1 C pz 93 -1.496405 4 H s
121 -1.385246 5 Cl s 44 1.370327 2 C pz
123 0.902491 5 Cl py 119 -0.403486 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.834444D-02
MO Center= 7.5D-02, -2.5D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.537739 3 Cl pz 17 0.429458 1 C pz
124 0.362259 5 Cl pz 77 0.270663 3 Cl px
75 -0.260926 3 Cl pz 120 -0.232921 5 Cl pz
15 0.212666 1 C px 122 0.181944 5 Cl px
13 -0.158863 1 C pz 78 0.145271 3 Cl py
Vector 32 Occ=0.000000D+00 E= 7.465626D-02
MO Center= -1.5D-01, 1.1D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.770289 2 C s 14 -2.150364 1 C s
121 -1.685576 5 Cl s 16 1.610731 1 C py
42 -1.392288 2 C px 15 -1.272740 1 C px
78 -0.997541 3 Cl py 122 -0.843938 5 Cl px
77 0.780421 3 Cl px 44 0.721744 2 C pz
Vector 33 Occ=0.000000D+00 E= 7.878782D-02
MO Center= 4.1D-01, -8.1D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.093489 3 Cl pz 17 -0.775017 1 C pz
77 0.543915 3 Cl px 124 -0.503330 5 Cl pz
75 -0.389233 3 Cl pz 15 -0.378215 1 C px
78 0.292599 3 Cl py 44 0.265620 2 C pz
120 0.260852 5 Cl pz 122 -0.251814 5 Cl px
Vector 34 Occ=0.000000D+00 E= 7.989103D-02
MO Center= -1.3D-01, 8.8D-02, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.472654 1 C s 76 -2.377236 3 Cl s
93 -1.882872 4 H s 43 1.427657 2 C py
42 1.206530 2 C px 16 -1.150559 1 C py
44 -0.987704 2 C pz 92 -0.857244 4 H s
41 -0.756817 2 C s 122 0.608077 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.931533D-02
MO Center= -6.4D-01, -1.8D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.484537 2 C s 14 -11.759965 1 C s
76 -4.566767 3 Cl s 43 2.964457 2 C py
15 -1.762398 1 C px 16 -1.617949 1 C py
17 1.321272 1 C pz 93 1.289709 4 H s
10 1.231563 1 C s 123 -1.219348 5 Cl py
Vector 36 Occ=0.000000D+00 E= 9.185070D-02
MO Center= -7.5D-01, -2.3D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.476211 5 Cl pz 17 -0.982292 1 C pz
122 0.734452 5 Cl px 44 -0.727111 2 C pz
79 0.725838 3 Cl pz 15 -0.478789 1 C px
120 -0.417196 5 Cl pz 123 0.388886 5 Cl py
77 0.365006 3 Cl px 42 -0.348994 2 C px
Vector 37 Occ=0.000000D+00 E= 1.009624D-01
MO Center= -5.0D-02, -9.1D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.609197 1 C s 41 -11.498017 2 C s
15 4.579023 1 C px 16 4.023260 1 C py
121 -3.876496 5 Cl s 93 3.856767 4 H s
17 -3.364624 1 C pz 122 -1.514616 5 Cl px
43 -0.991956 2 C py 77 0.914512 3 Cl px
Vector 38 Occ=0.000000D+00 E= 1.133285D-01
MO Center= -8.6D-01, -1.2D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.956031 1 C s 121 4.838682 5 Cl s
16 -4.147921 1 C py 41 -3.969978 2 C s
15 3.887963 1 C px 76 -3.281689 3 Cl s
42 3.169748 2 C px 93 -3.052325 4 H s
43 2.454510 2 C py 44 -2.242040 2 C pz
Vector 39 Occ=0.000000D+00 E= 1.192654D-01
MO Center= 5.0D-01, -1.2D+00, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.659448 2 C s 14 -12.775700 1 C s
16 -7.012676 1 C py 43 5.897163 2 C py
76 -5.166849 3 Cl s 93 -3.989068 4 H s
121 3.900832 5 Cl s 42 -3.488260 2 C px
17 2.955103 1 C pz 15 -2.150207 1 C px
Vector 40 Occ=0.000000D+00 E= 1.355113D-01
MO Center= 2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.851585 2 C pz 17 -3.430467 1 C pz
42 1.915963 2 C px 79 -1.845539 3 Cl pz
15 -1.696420 1 C px 124 1.352784 5 Cl pz
43 1.027282 2 C py 77 -0.922729 3 Cl px
16 -0.901692 1 C py 122 0.673951 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.389839D-01
MO Center= -5.2D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.772945 4 H s 41 -6.096876 2 C s
15 4.387102 1 C px 14 -2.994706 1 C s
17 -2.757548 1 C pz 16 2.125395 1 C py
92 1.323170 4 H s 43 1.157942 2 C py
121 1.122180 5 Cl s 37 0.936939 2 C s
Vector 42 Occ=0.000000D+00 E= 1.602772D-01
MO Center= 3.5D-01, -5.2D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.434648 1 C s 76 -14.997713 3 Cl s
41 -13.272567 2 C s 42 12.268494 2 C px
44 -7.557941 2 C pz 121 -7.134152 5 Cl s
43 5.362689 2 C py 15 3.697403 1 C px
78 3.211358 3 Cl py 123 2.258766 5 Cl py
Vector 43 Occ=0.000000D+00 E= 1.748619D-01
MO Center= 1.3D-01, -1.3D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.196748 2 C s 14 63.235542 1 C s
15 16.707389 1 C px 42 16.015802 2 C px
17 -8.511969 1 C pz 44 -8.075108 2 C pz
76 2.713883 3 Cl s 77 -1.960555 3 Cl px
93 1.464311 4 H s 122 -1.074787 5 Cl px
Vector 44 Occ=0.000000D+00 E= 2.153833D-01
MO Center= 1.3D-01, -6.9D-02, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.248969 3 Cl s 121 -21.623046 5 Cl s
41 -16.100183 2 C s 43 -14.295128 2 C py
16 13.544250 1 C py 42 -9.247231 2 C px
44 8.446533 2 C pz 14 8.283815 1 C s
15 -8.068101 1 C px 123 4.795732 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.259727D-01
MO Center= -4.6D-01, -1.1D+00, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.346555 1 C s 41 -25.293579 2 C s
121 12.934660 5 Cl s 16 -12.689376 1 C py
42 9.614676 2 C px 15 8.755660 1 C px
44 -6.514155 2 C pz 43 6.334393 2 C py
93 -5.801875 4 H s 92 -4.807859 4 H s
Vector 46 Occ=0.000000D+00 E= 2.811469D-01
MO Center= -2.2D-01, -3.9D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.287875 2 C s 14 32.598868 1 C s
15 8.936474 1 C px 42 7.610566 2 C px
17 -5.951306 1 C pz 16 5.504965 1 C py
10 -5.457605 1 C s 121 -4.608101 5 Cl s
37 4.461701 2 C s 93 3.694876 4 H s
Vector 47 Occ=0.000000D+00 E= 3.351014D-01
MO Center= 8.0D-02, 1.4D-02, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.317287 3 Cl d 0 88 0.300300 3 Cl d 1
133 -0.255491 5 Cl d 1 75 -0.216837 3 Cl pz
131 -0.216382 5 Cl d -1 134 0.208308 5 Cl d 2
89 -0.202042 3 Cl d 2 51 0.197611 2 C d -1
24 0.190561 1 C d -1 132 -0.181382 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.383383D-01
MO Center= 3.6D-01, -6.6D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.149272 1 C s 41 -6.419207 2 C s
42 4.782553 2 C px 76 -3.860646 3 Cl s
16 -3.562771 1 C py 44 -3.053997 2 C pz
93 -3.036302 4 H s 43 2.465941 2 C py
92 -2.005533 4 H s 78 1.385062 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.591424D-01
MO Center= 7.6D-01, 2.1D-01, -4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.536378 3 Cl d -1 79 -0.492170 3 Cl pz
75 0.453275 3 Cl pz 44 0.331287 2 C pz
124 -0.290763 5 Cl pz 120 0.282959 5 Cl pz
131 0.259094 5 Cl d -1 89 -0.248332 3 Cl d 2
77 -0.244246 3 Cl px 73 0.227614 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.652694D-01
MO Center= 1.2D-01, 2.1D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.270688 2 C s 14 4.840629 1 C s
42 2.228479 2 C px 16 1.362349 1 C py
77 -1.286289 3 Cl px 73 1.096016 3 Cl px
118 -1.086855 5 Cl px 37 1.020314 2 C s
119 1.014604 5 Cl py 121 -0.975313 5 Cl s
Vector 51 Occ=0.000000D+00 E= 3.793100D-01
MO Center= 5.4D-01, 3.1D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.749686 2 C s 76 -5.045010 3 Cl s
14 -3.464699 1 C s 43 2.326236 2 C py
92 1.347188 4 H s 74 1.267946 3 Cl py
15 0.977931 1 C px 93 0.927661 4 H s
123 -0.864526 5 Cl py 44 -0.813439 2 C pz
Vector 52 Occ=0.000000D+00 E= 3.868470D-01
MO Center= 8.4D-03, 2.0D-01, -5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.836185 3 Cl pz 79 -0.670279 3 Cl pz
73 0.411120 3 Cl px 132 -0.378526 5 Cl d 0
77 -0.331160 3 Cl px 72 -0.326865 3 Cl pz
120 -0.312911 5 Cl pz 133 -0.312803 5 Cl d 1
87 -0.298261 3 Cl d 0 88 -0.285796 3 Cl d 1
Vector 53 Occ=0.000000D+00 E= 3.906566D-01
MO Center= -1.8D-01, 2.8D-01, 1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.657088 1 C s 41 -8.462650 2 C s
76 4.131569 3 Cl s 121 -3.974462 5 Cl s
16 2.434230 1 C py 43 -2.372056 2 C py
37 1.621214 2 C s 119 1.284614 5 Cl py
11 -1.265826 1 C px 78 -1.133241 3 Cl py
Vector 54 Occ=0.000000D+00 E= 4.036854D-01
MO Center= -4.1D-01, 3.9D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.994829 3 Cl pz 79 -0.930604 3 Cl pz
44 0.797339 2 C pz 17 -0.752752 1 C pz
124 0.502312 5 Cl pz 73 0.497126 3 Cl px
77 -0.465586 3 Cl px 42 0.414624 2 C px
131 -0.408694 5 Cl d -1 72 -0.396477 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.110246D-01
MO Center= -5.2D-01, 3.7D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.783997 3 Cl s 10 3.638787 1 C s
37 -2.641692 2 C s 42 -2.306803 2 C px
14 -2.153129 1 C s 15 -2.069060 1 C px
119 2.044476 5 Cl py 41 2.023542 2 C s
121 -1.743562 5 Cl s 92 -1.648518 4 H s
Vector 56 Occ=0.000000D+00 E= 4.210373D-01
MO Center= -4.0D-01, 3.3D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.462031 5 Cl pz 124 -0.988865 5 Cl pz
75 0.957603 3 Cl pz 118 0.718737 5 Cl px
117 -0.668024 5 Cl pz 73 0.486143 3 Cl px
122 -0.487241 5 Cl px 72 -0.479491 3 Cl pz
79 -0.455938 3 Cl pz 119 0.392671 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.217753D-01
MO Center= -4.8D-01, -1.1D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.760205 1 C s 37 1.635699 2 C s
118 -1.171989 5 Cl px 73 1.162429 3 Cl px
92 -0.992169 4 H s 76 -0.951317 3 Cl s
11 -0.889392 1 C px 10 -0.747782 1 C s
15 0.676712 1 C px 120 0.651493 5 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.588113D-01
MO Center= 7.9D-02, -2.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.429104 2 C s 76 -6.178452 3 Cl s
16 -4.020916 1 C py 43 3.063191 2 C py
14 -3.042832 1 C s 37 2.548665 2 C s
93 -2.387373 4 H s 121 1.945622 5 Cl s
74 1.871071 3 Cl py 17 1.660675 1 C pz
Vector 59 Occ=0.000000D+00 E= 4.667736D-01
MO Center= -1.2D-01, 1.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.253410 5 Cl pz 75 -1.072284 3 Cl pz
124 -0.821440 5 Cl pz 79 0.625145 3 Cl pz
118 0.626650 5 Cl px 117 -0.578371 5 Cl pz
73 -0.535665 3 Cl px 72 0.481168 3 Cl pz
122 -0.409631 5 Cl px 119 0.335967 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.932277D-01
MO Center= -1.2D-01, 2.2D-01, 6.5D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.779912 1 C s 41 -7.722748 2 C s
76 -7.744186 3 Cl s 42 6.043683 2 C px
16 -4.567326 1 C py 121 4.223223 5 Cl s
15 4.143550 1 C px 44 -3.983777 2 C pz
43 3.584616 2 C py 93 -2.239847 4 H s
Vector 61 Occ=0.000000D+00 E= 4.995077D-01
MO Center= -3.4D-01, -1.1D+00, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.149145 1 C pz 17 -0.971032 1 C pz
124 0.636016 5 Cl pz 11 0.580773 1 C px
9 -0.576595 1 C pz 120 -0.515573 5 Cl pz
15 -0.512985 1 C px 75 -0.475799 3 Cl pz
79 0.392089 3 Cl pz 40 0.376325 2 C pz
Vector 62 Occ=0.000000D+00 E= 5.107363D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.523245 1 C py 121 -8.382913 5 Cl s
14 -7.396471 1 C s 76 6.143140 3 Cl s
43 -5.520601 2 C py 92 5.489907 4 H s
42 -3.851537 2 C px 93 3.833540 4 H s
44 3.408073 2 C pz 41 2.695527 2 C s
Vector 63 Occ=0.000000D+00 E= 5.641757D-01
MO Center= 4.1D-01, -7.4D-01, -6.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.442093 3 Cl s 14 -7.236039 1 C s
10 -6.239920 1 C s 38 -5.624069 2 C px
37 5.220590 2 C s 11 -5.109285 1 C px
42 -4.402623 2 C px 43 -3.235781 2 C py
41 3.141879 2 C s 44 3.067538 2 C pz
Vector 64 Occ=0.000000D+00 E= 5.834949D-01
MO Center= 3.0D-01, -1.1D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.843461 2 C pz 44 -1.747406 2 C pz
17 1.253312 1 C pz 79 0.977463 3 Cl pz
38 0.915552 2 C px 42 -0.911123 2 C px
75 -0.884846 3 Cl pz 13 -0.868887 1 C pz
15 0.632539 1 C px 36 -0.634424 2 C pz
Vector 65 Occ=0.000000D+00 E= 5.850159D-01
MO Center= 4.8D-01, -1.0D+00, 2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.642311 2 C s 14 -9.597902 1 C s
76 -8.162420 3 Cl s 121 8.087502 5 Cl s
16 -5.393986 1 C py 43 3.286425 2 C py
12 -2.957754 1 C py 39 2.449625 2 C py
92 -2.293648 4 H s 93 -2.018686 4 H s
Vector 66 Occ=0.000000D+00 E= 5.980558D-01
MO Center= -5.9D-01, -1.1D+00, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.400898 1 C s 41 -4.087137 2 C s
14 3.800003 1 C s 76 -2.762375 3 Cl s
92 -2.673902 4 H s 42 2.652288 2 C px
37 1.893106 2 C s 93 1.881014 4 H s
43 1.817817 2 C py 44 -1.815155 2 C pz
Vector 67 Occ=0.000000D+00 E= 6.494640D-01
MO Center= -1.6D-01, -5.8D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.380355 1 C pz 40 -0.857887 2 C pz
11 0.816768 1 C px 17 -0.813124 1 C pz
41 0.772880 2 C s 120 -0.764741 5 Cl pz
44 0.692227 2 C pz 14 -0.559736 1 C s
124 0.533086 5 Cl pz 15 -0.502943 1 C px
Vector 68 Occ=0.000000D+00 E= 6.506765D-01
MO Center= 1.2D-01, -3.3D-01, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.429404 2 C s 14 -5.263124 1 C s
76 -4.338025 3 Cl s 121 2.896287 5 Cl s
10 2.745144 1 C s 38 2.184529 2 C px
16 -2.164723 1 C py 43 1.812525 2 C py
37 -1.307439 2 C s 40 -1.304786 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.963829D-01
MO Center= -8.9D-01, -2.7D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.502484 5 Cl s 16 -5.370027 1 C py
76 -4.743163 3 Cl s 15 3.945071 1 C px
43 3.568283 2 C py 10 2.875401 1 C s
42 2.456558 2 C px 41 -2.311191 2 C s
44 -2.187219 2 C pz 92 -1.972731 4 H s
Vector 70 Occ=0.000000D+00 E= 7.360096D-01
MO Center= 1.7D-01, -5.5D-01, 6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.505412 2 C s 14 -9.642435 1 C s
76 -9.354813 3 Cl s 43 3.311751 2 C py
121 3.288214 5 Cl s 12 -2.395548 1 C py
91 -1.977121 4 H s 10 1.654106 1 C s
77 1.479634 3 Cl px 16 -1.352893 1 C py
Vector 71 Occ=0.000000D+00 E= 7.598982D-01
MO Center= 1.9D-01, -5.1D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.919024 1 C s 41 -15.008446 2 C s
10 -8.866528 1 C s 37 8.762009 2 C s
42 6.688095 2 C px 76 -5.296662 3 Cl s
15 4.971197 1 C px 38 -4.586832 2 C px
44 -3.976721 2 C pz 11 -3.589253 1 C px
Vector 72 Occ=0.000000D+00 E= 7.971261D-01
MO Center= 5.3D-02, -6.7D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.633656 2 C s 14 -18.551773 1 C s
10 8.117333 1 C s 15 -6.431829 1 C px
37 -5.942420 2 C s 42 -5.666947 2 C px
121 -3.840497 5 Cl s 44 3.196293 2 C pz
17 2.816180 1 C pz 38 2.645948 2 C px
Vector 73 Occ=0.000000D+00 E= 8.346440D-01
MO Center= -1.2D-01, -6.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.021811 1 C s 41 -18.737292 2 C s
37 10.113123 2 C s 10 -7.588336 1 C s
42 4.717102 2 C px 15 4.341699 1 C px
11 -3.735131 1 C px 121 -2.961230 5 Cl s
17 -2.892012 1 C pz 38 -2.671595 2 C px
Vector 74 Occ=0.000000D+00 E= 8.496430D-01
MO Center= 1.4D-01, -8.1D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.171617 2 C pz 13 -0.771615 1 C pz
75 -0.747731 3 Cl pz 99 0.611935 4 H pz
38 0.536696 2 C px 44 -0.503710 2 C pz
11 -0.458817 1 C px 24 0.443317 1 C d -1
87 -0.436628 3 Cl d 0 79 0.434425 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.899341D-01
MO Center= -5.7D-01, -8.6D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.315203 1 C pz 99 -0.768671 4 H pz
40 -0.695809 2 C pz 11 0.656857 1 C px
120 -0.611248 5 Cl pz 53 -0.419698 2 C d 1
131 0.419975 5 Cl d -1 17 -0.408567 1 C pz
97 -0.384476 4 H px 12 0.351668 1 C py
Vector 76 Occ=0.000000D+00 E= 9.911357D-01
MO Center= -6.1D-01, -6.0D-01, 4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.888020 5 Cl s 76 -3.333305 3 Cl s
37 -2.917034 2 C s 11 2.390990 1 C px
14 -2.125939 1 C s 10 1.978000 1 C s
16 -1.965518 1 C py 60 1.495415 3 Cl s
43 1.375957 2 C py 42 1.357206 2 C px
Vector 77 Occ=0.000000D+00 E= 1.081698D+00
MO Center= 1.1D+00, -4.3D-02, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.549573 3 Cl s 60 -4.980921 3 Cl s
14 -4.866419 1 C s 37 3.784228 2 C s
42 -2.897577 2 C px 43 -2.809567 2 C py
59 2.549108 3 Cl s 16 2.258185 1 C py
44 2.200038 2 C pz 41 -2.116003 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138583D+00
MO Center= -1.1D+00, -2.9D-01, 5.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.540726 2 C s 11 -5.252111 1 C px
105 -4.691319 5 Cl s 41 -4.598513 2 C s
10 -4.105035 1 C s 121 4.112025 5 Cl s
15 2.650856 1 C px 38 -2.595270 2 C px
13 2.293640 1 C pz 12 2.116348 1 C py
Vector 79 Occ=0.000000D+00 E= 1.138987D+00
MO Center= -4.1D-01, -8.8D-01, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.082630 2 C s 11 1.982117 1 C px
105 1.486846 5 Cl s 41 1.451656 2 C s
40 -1.332930 2 C pz 10 1.314237 1 C s
121 -1.302962 5 Cl s 25 -1.229152 1 C d 0
15 -1.059210 1 C px 99 1.036532 4 H pz
Vector 80 Occ=0.000000D+00 E= 1.205372D+00
MO Center= 3.7D-01, -8.0D-01, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.133514 1 C s 14 -9.097786 1 C s
37 -6.777194 2 C s 41 6.468770 2 C s
38 6.076062 2 C px 11 4.242961 1 C px
60 -4.143355 3 Cl s 40 -3.371058 2 C pz
42 -2.741902 2 C px 13 -2.303568 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.213730D+00
MO Center= 1.8D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.370196 2 C d 0 26 0.900745 1 C d 1
13 -0.895675 1 C pz 53 0.882966 2 C d 1
40 0.804286 2 C pz 24 0.709065 1 C d -1
27 -0.710178 1 C d 2 25 0.703478 1 C d 0
50 -0.663986 2 C d -2 11 -0.583327 1 C px
Vector 82 Occ=0.000000D+00 E= 1.255971D+00
MO Center= -3.3D-01, -8.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.012179 2 C s 14 8.429331 1 C s
10 -7.757117 1 C s 41 -6.598815 2 C s
92 -3.254229 4 H s 12 -3.070513 1 C py
105 2.777464 5 Cl s 60 -2.756136 3 Cl s
38 -2.473290 2 C px 39 2.402050 2 C py
Vector 83 Occ=0.000000D+00 E= 1.330072D+00
MO Center= -4.6D-01, -7.2D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.549479 1 C s 105 -2.500629 5 Cl s
37 2.154332 2 C s 16 -2.107695 1 C py
33 -1.760826 2 C s 121 1.750893 5 Cl s
38 -1.582953 2 C px 6 -1.487845 1 C s
42 1.493516 2 C px 92 -1.473530 4 H s
Vector 84 Occ=0.000000D+00 E= 1.433388D+00
MO Center= -7.0D-01, -1.2D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.892799 1 C s 91 -5.077266 4 H s
14 -4.920297 1 C s 92 -3.260215 4 H s
41 3.212754 2 C s 37 -3.101241 2 C s
121 3.090323 5 Cl s 98 -2.445005 4 H py
16 -2.223925 1 C py 12 -1.750030 1 C py
Vector 85 Occ=0.000000D+00 E= 1.452032D+00
MO Center= 4.8D-02, -1.0D+00, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.829653 2 C s 10 6.321848 1 C s
37 -6.102286 2 C s 14 -5.449249 1 C s
38 2.912631 2 C px 11 2.538247 1 C px
6 1.754117 1 C s 76 -1.685670 3 Cl s
40 -1.591629 2 C pz 121 1.537215 5 Cl s
Vector 86 Occ=0.000000D+00 E= 1.693653D+00
MO Center= 2.8D-01, -9.1D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.076174 1 C s 41 -9.710432 2 C s
37 9.403497 2 C s 10 -4.920040 1 C s
42 3.373658 2 C px 60 -3.345876 3 Cl s
23 3.238213 1 C d -2 50 2.800262 2 C d -2
15 2.762155 1 C px 91 -2.117233 4 H s
Vector 87 Occ=0.000000D+00 E= 2.143623D+00
MO Center= 4.3D-01, 3.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.482174 3 Cl pz 69 1.361485 3 Cl pz
117 -1.060530 5 Cl pz 114 0.998966 5 Cl pz
75 0.862321 3 Cl pz 70 -0.741596 3 Cl px
67 0.680556 3 Cl px 120 0.592466 5 Cl pz
63 -0.533595 3 Cl pz 115 -0.530310 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.192304D+00
MO Center= 7.0D-01, 3.4D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.146782 2 C s 14 -1.564732 1 C s
37 -1.568661 2 C s 71 -1.374088 3 Cl py
70 1.245037 3 Cl px 10 1.218723 1 C s
67 -1.173581 3 Cl px 68 1.136600 3 Cl py
38 0.880522 2 C px 73 -0.818671 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.201943D+00
MO Center= -4.7D-01, 4.5D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.515969 5 Cl pz 114 -1.370542 5 Cl pz
72 -1.123868 3 Cl pz 69 0.988033 3 Cl pz
120 -0.922259 5 Cl pz 115 0.755097 5 Cl px
75 0.685631 3 Cl pz 112 -0.682734 5 Cl px
70 -0.558585 3 Cl px 108 0.533346 5 Cl pz
Vector 90 Occ=0.000000D+00 E= 2.222812D+00
MO Center= -1.1D-01, 3.6D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.773749 1 C s 41 -1.551196 2 C s
76 -1.426710 3 Cl s 91 -1.218024 4 H s
15 1.192136 1 C px 42 1.109089 2 C px
115 -1.026083 5 Cl px 37 0.928468 2 C s
112 0.890173 5 Cl px 116 -0.894335 5 Cl py
Vector 91 Occ=0.000000D+00 E= 2.243202D+00
MO Center= 1.2D+00, 2.2D-01, -6.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.681224 3 Cl d -1 83 0.541493 3 Cl d 1
84 -0.475258 3 Cl d 2 86 -0.455018 3 Cl d -1
88 -0.357295 3 Cl d 1 89 0.314720 3 Cl d 2
127 -0.254694 5 Cl d 0 82 0.226054 3 Cl d 0
117 -0.187519 5 Cl pz 114 0.168827 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.254203D+00
MO Center= 1.4D-01, 3.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.894371 5 Cl py 113 -0.805875 5 Cl py
14 -0.701075 1 C s 42 -0.683782 2 C px
76 0.672484 3 Cl s 119 -0.532695 5 Cl py
70 0.495426 3 Cl px 41 0.489872 2 C s
82 0.484077 3 Cl d 0 91 0.465532 4 H s
Vector 93 Occ=0.000000D+00 E= 2.276695D+00
MO Center= -1.2D+00, 4.1D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.754197 5 Cl d 0 132 -0.500157 5 Cl d 0
125 -0.405894 5 Cl d -2 128 0.393231 5 Cl d 1
126 -0.366075 5 Cl d -1 130 0.270194 5 Cl d -2
133 -0.259067 5 Cl d 1 72 0.249342 3 Cl pz
44 -0.247767 2 C pz 131 0.245913 5 Cl d -1
Vector 94 Occ=0.000000D+00 E= 2.303631D+00
MO Center= -6.5D-01, 3.1D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.940520 2 C s 14 6.398748 1 C s
15 1.515317 1 C px 42 1.383601 2 C px
37 1.084451 2 C s 71 1.015403 3 Cl py
17 -0.994562 1 C pz 16 0.879066 1 C py
116 -0.822698 5 Cl py 10 -0.789871 1 C s
Vector 95 Occ=0.000000D+00 E= 2.313516D+00
MO Center= -2.7D-01, 4.2D-01, 2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.880988 5 Cl s 41 1.782231 2 C s
16 1.380180 1 C py 115 1.166879 5 Cl px
71 -0.978202 3 Cl py 112 -0.976466 5 Cl px
76 -0.865355 3 Cl s 37 -0.755875 2 C s
116 -0.693463 5 Cl py 93 0.686565 4 H s
Vector 96 Occ=0.000000D+00 E= 2.369265D+00
MO Center= 3.7D-01, 2.9D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.623123 3 Cl d 0 87 -0.551172 3 Cl d 0
126 -0.462671 5 Cl d -1 81 -0.399020 3 Cl d -1
131 0.371732 5 Cl d -1 80 -0.369086 3 Cl d -2
86 0.353380 3 Cl d -1 128 -0.339431 5 Cl d 1
85 0.326569 3 Cl d -2 129 0.306590 5 Cl d 2
Vector 97 Occ=0.000000D+00 E= 2.417335D+00
MO Center= -4.7D-01, 3.5D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.647787 5 Cl d -1 131 -0.585813 5 Cl d -1
82 0.470473 3 Cl d 0 87 -0.468246 3 Cl d 0
128 0.408004 5 Cl d 1 129 -0.386471 5 Cl d 2
133 -0.373047 5 Cl d 1 134 0.351850 5 Cl d 2
13 -0.326469 1 C pz 40 0.312271 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.426624D+00
MO Center= 3.8D-01, 2.6D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.646797 2 C s 76 -4.429070 3 Cl s
14 -4.042420 1 C s 121 3.692972 5 Cl s
37 -3.114849 2 C s 16 -2.488494 1 C py
43 2.164905 2 C py 10 2.111954 1 C s
71 -1.119261 3 Cl py 60 1.108608 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.429006D+00
MO Center= 4.1D-01, 2.2D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.782252 3 Cl s 121 -2.464815 5 Cl s
16 2.146006 1 C py 14 -2.045505 1 C s
43 -2.049304 2 C py 42 -1.825207 2 C px
10 -1.781355 1 C s 44 1.460714 2 C pz
37 1.357875 2 C s 15 -1.158625 1 C px
Vector 100 Occ=0.000000D+00 E= 2.456355D+00
MO Center= -6.3D-01, 2.1D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.892704 1 C s 37 -3.623794 2 C s
11 1.915126 1 C px 38 1.803845 2 C px
14 -1.660908 1 C s 91 -1.492141 4 H s
13 -0.937131 1 C pz 16 0.865606 1 C py
40 -0.818969 2 C pz 93 0.789762 4 H s
Vector 101 Occ=0.000000D+00 E= 2.555367D+00
MO Center= -4.4D-01, -3.3D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.955516 1 C s 41 -3.692174 2 C s
91 2.083022 4 H s 12 1.861929 1 C py
60 -1.523574 3 Cl s 105 -1.406469 5 Cl s
37 1.330120 2 C s 121 -0.922040 5 Cl s
71 0.903474 3 Cl py 38 0.781754 2 C px
Vector 102 Occ=0.000000D+00 E= 2.596381D+00
MO Center= 5.6D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.964316 1 C pz 36 0.951610 2 C pz
32 -0.794412 2 C pz 5 -0.787545 1 C pz
7 0.480672 1 C px 34 0.474379 2 C px
40 -0.469739 2 C pz 3 -0.394899 1 C px
30 -0.396288 2 C px 72 -0.344342 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.724285D+00
MO Center= -5.0D-01, -1.0D+00, 5.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.021919 1 C s 41 -9.337173 2 C s
10 -6.224045 1 C s 91 4.188523 4 H s
42 1.984005 2 C px 15 1.487922 1 C px
37 1.473052 2 C s 98 1.314480 4 H py
12 1.293548 1 C py 38 -1.266848 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743132D+00
MO Center= 2.9D-01, -1.2D-01, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.633667 2 C s 14 4.902084 1 C s
10 -4.395509 1 C s 41 -4.042358 2 C s
60 -4.003334 3 Cl s 105 2.729892 5 Cl s
39 2.113054 2 C py 71 1.896644 3 Cl py
12 -1.739082 1 C py 116 -1.732076 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.767462D+00
MO Center= -4.9D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.179929 1 C pz 36 -1.184919 2 C pz
5 -0.805990 1 C pz 32 0.805201 2 C pz
7 0.590421 1 C px 34 -0.592448 2 C px
44 -0.497028 2 C pz 17 0.493744 1 C pz
40 0.485543 2 C pz 13 -0.461794 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.950727D+00
MO Center= -4.8D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.948345 2 C s 41 -3.672911 2 C s
14 2.766806 1 C s 10 -2.468690 1 C s
91 -1.746507 4 H s 12 -1.309716 1 C py
11 -1.270146 1 C px 15 1.154587 1 C px
38 -1.107040 2 C px 35 1.033395 2 C py
Vector 107 Occ=0.000000D+00 E= 2.995915D+00
MO Center= 3.7D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.576515 1 C d 0 48 -0.477431 2 C d 1
47 -0.432026 2 C d 0 21 0.409181 1 C d 1
52 0.408148 2 C d 0 25 -0.350681 1 C d 0
53 0.339094 2 C d 1 40 -0.328033 2 C pz
49 0.329092 2 C d 2 22 -0.269275 1 C d 2
Vector 108 Occ=0.000000D+00 E= 2.998811D+00
MO Center= 1.6D-01, -8.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.817370 2 C s 14 -4.648856 1 C s
37 -3.507508 2 C s 10 2.918233 1 C s
15 -1.808889 1 C px 42 -1.440125 2 C px
11 1.347770 1 C px 35 -1.239188 2 C py
60 1.080156 3 Cl s 17 0.915804 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.121344D+00
MO Center= -1.1D-01, -9.4D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.666196 1 C d -1 46 0.516625 2 C d -1
24 -0.409724 1 C d -1 47 -0.369598 2 C d 0
45 0.319635 2 C d -2 22 -0.301862 1 C d 2
18 0.278164 1 C d -2 21 0.269774 1 C d 1
13 -0.267435 1 C pz 96 -0.232822 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.134828D+00
MO Center= -2.0D-01, -8.4D-01, 3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.990013 2 C s 14 5.583331 1 C s
37 4.910645 2 C s 10 -3.687980 1 C s
91 1.783504 4 H s 60 -1.450081 3 Cl s
8 1.276659 1 C py 42 1.276063 2 C px
11 -1.247598 1 C px 15 1.138870 1 C px
Vector 111 Occ=0.000000D+00 E= 3.217175D+00
MO Center= -5.3D-01, -9.0D-01, 5.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.240766 5 Cl s 8 -1.505351 1 C py
37 -1.427596 2 C s 11 1.407978 1 C px
116 -1.358319 5 Cl py 115 1.115877 5 Cl px
7 0.999790 1 C px 23 1.002558 1 C d -2
4 0.874577 1 C py 41 0.866454 2 C s
Vector 112 Occ=0.000000D+00 E= 3.289577D+00
MO Center= 2.5D-01, -8.6D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.684234 1 C s 14 -2.895247 1 C s
91 -2.273041 4 H s 41 2.095860 2 C s
60 -2.094396 3 Cl s 34 1.356223 2 C px
8 -1.061014 1 C py 71 0.986893 3 Cl py
98 -0.946157 4 H py 70 0.936188 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.310879D+00
MO Center= 1.0D-01, -8.5D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.554264 1 C s 14 -3.499953 1 C s
37 -2.929327 2 C s 41 2.086351 2 C s
34 1.169067 2 C px 105 -1.125574 5 Cl s
11 0.976671 1 C px 92 0.929411 4 H s
42 -0.862206 2 C px 16 0.842252 1 C py
Vector 114 Occ=0.000000D+00 E= 3.332632D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.719791 2 C d -1 51 -0.588091 2 C d -1
24 0.575739 1 C d -1 19 -0.536054 1 C d -1
45 0.357798 2 C d -2 52 0.348990 2 C d 0
50 -0.340793 2 C d -2 40 -0.303130 2 C pz
23 0.284408 1 C d -2 18 -0.282464 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.392596D+00
MO Center= -2.8D-02, -8.8D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.897563 2 C s 10 -5.089772 1 C s
14 4.743121 1 C s 41 -4.321305 2 C s
38 -2.469912 2 C px 11 -1.944456 1 C px
7 -1.521613 1 C px 42 1.461211 2 C px
13 1.179320 1 C pz 40 1.125782 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.557371D+00
MO Center= 4.7D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.686571 1 C pz 40 -0.661255 2 C pz
52 -0.628262 2 C d 0 47 0.608841 2 C d 0
48 0.507630 2 C d 1 53 -0.504201 2 C d 1
25 -0.500055 1 C d 0 20 0.493073 1 C d 0
21 0.486561 1 C d 1 26 -0.484156 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.563492D+00
MO Center= -1.1D-01, -8.6D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.934994 2 C s 14 -4.336838 1 C s
38 2.655602 2 C px 60 -2.495436 3 Cl s
11 2.466485 1 C px 37 -2.390520 2 C s
10 2.215481 1 C s 91 2.150223 4 H s
7 1.974826 1 C px 27 1.744062 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.731067D+00
MO Center= -7.0D-05, -9.5D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.390909 2 C s 14 -2.570361 1 C s
23 -1.928833 1 C d -2 121 1.797451 5 Cl s
76 -1.576052 3 Cl s 50 -1.453210 2 C d -2
16 -1.258286 1 C py 12 -1.242449 1 C py
39 1.183104 2 C py 37 -1.055975 2 C s
Vector 119 Occ=0.000000D+00 E= 3.844956D+00
MO Center= -9.0D-01, -1.7D+00, 9.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.018452 4 H pz 99 -0.853466 4 H pz
94 0.509620 4 H px 97 -0.427190 4 H px
13 0.349553 1 C pz 19 0.316883 1 C d -1
20 -0.310720 1 C d 0 24 -0.300897 1 C d -1
25 0.300307 1 C d 0 95 0.273622 4 H py
Vector 120 Occ=0.000000D+00 E= 3.950291D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.414288 1 C s 37 -2.944849 2 C s
11 2.579099 1 C px 38 1.922142 2 C px
121 1.193055 5 Cl s 40 -1.091698 2 C pz
13 -1.055278 1 C pz 97 -1.059206 4 H px
94 1.041946 4 H px 12 -0.876607 1 C py
Vector 121 Occ=0.000000D+00 E= 4.366512D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.687999 1 C s 7 -1.343790 1 C px
37 -1.331153 2 C s 91 -1.330462 4 H s
34 -1.260034 2 C px 76 -1.073003 3 Cl s
60 1.060837 3 Cl s 121 0.991407 5 Cl s
92 -0.909143 4 H s 98 -0.880479 4 H py
Vector 122 Occ=0.000000D+00 E= 4.798667D+00
MO Center= -6.2D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.951366 1 C s 41 1.649336 2 C s
14 -1.357637 1 C s 92 -1.358475 4 H s
7 1.249095 1 C px 16 -1.253252 1 C py
34 1.135722 2 C px 60 -1.038238 3 Cl s
8 0.966206 1 C py 121 0.941364 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.583505D+00
MO Center= 2.5D-01, 3.4D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.541697 1 C s 58 2.447457 3 Cl s
103 2.058747 5 Cl s 57 -2.046006 3 Cl s
76 -1.963663 3 Cl s 102 -1.725272 5 Cl s
59 -1.594078 3 Cl s 60 1.399050 3 Cl s
104 -1.341938 5 Cl s 121 -1.269307 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.683386D+00
MO Center= -2.9D-01, 3.7D-01, 4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.474587 3 Cl s 103 2.467988 5 Cl s
58 -2.092984 3 Cl s 121 -2.075954 5 Cl s
102 -2.051745 5 Cl s 57 1.734809 3 Cl s
104 -1.633257 5 Cl s 14 -1.438519 1 C s
59 1.386284 3 Cl s 105 1.338270 5 Cl s
Vector 125 Occ=0.000000D+00 E= 2.316749D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.668192 2 C s 28 -1.545139 2 C s
14 1.445790 1 C s 2 1.408818 1 C s
1 -1.305051 1 C s 41 -1.202409 2 C s
42 0.558426 2 C px 91 0.533865 4 H s
33 -0.525467 2 C s 37 0.472393 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377353D+01
MO Center= -7.3D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.718415 1 C s 1 -1.554894 1 C s
29 -1.450835 2 C s 28 1.312996 2 C s
6 -0.673954 1 C s 33 0.554106 2 C s
10 -0.494959 1 C s 34 -0.438426 2 C px
14 -0.427652 1 C s 7 -0.383841 1 C px
Vector 127 Occ=0.000000D+00 E= 2.558137D+01
MO Center= -1.7D-02, 3.6D-01, -8.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.117798 3 Cl pz 111 2.113922 5 Cl pz
63 2.097270 3 Cl pz 108 2.092678 5 Cl pz
69 -1.489662 3 Cl pz 114 -1.482238 5 Cl pz
64 1.058257 3 Cl px 109 1.056661 5 Cl px
61 1.048000 3 Cl px 106 1.046043 5 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569479D+01
MO Center= 7.4D-01, 2.9D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.125206 3 Cl py 62 -2.107036 3 Cl py
64 2.056450 3 Cl px 61 2.038504 3 Cl px
68 1.512334 3 Cl py 67 -1.455800 3 Cl px
109 -1.260189 5 Cl px 106 -1.248688 5 Cl px
110 -1.086178 5 Cl py 107 -1.076386 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569547D+01
MO Center= -8.1D-03, 3.6D-01, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.203498 5 Cl pz 108 -2.183685 5 Cl pz
66 2.153194 3 Cl pz 63 2.134593 3 Cl pz
114 1.559003 5 Cl pz 69 -1.528100 3 Cl pz
109 -0.924584 5 Cl px 106 -0.916293 5 Cl px
64 0.835419 3 Cl px 61 0.828228 3 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584767D+01
MO Center= -7.8D-01, 4.2D-01, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.592668 1 C s 41 -2.357749 2 C s
109 -1.903321 5 Cl px 106 -1.888922 5 Cl px
110 -1.783907 5 Cl py 107 -1.770561 5 Cl py
111 1.430629 5 Cl pz 108 1.419846 5 Cl pz
112 1.362902 5 Cl px 65 1.335117 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664707D+01
MO Center= -3.8D-01, 3.6D-01, 9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.139687 5 Cl py 110 2.139399 5 Cl py
106 -1.727394 5 Cl px 109 -1.727425 5 Cl px
113 -1.639912 5 Cl py 62 1.392584 3 Cl py
65 1.391417 3 Cl py 61 1.342917 3 Cl px
64 1.342207 3 Cl px 112 1.320601 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718566D+01
MO Center= 3.4D-01, 3.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.927854 2 C s 14 -2.580730 1 C s
37 -2.544016 2 C s 10 1.953463 1 C s
60 1.958854 3 Cl s 61 -1.768186 3 Cl px
64 -1.758408 3 Cl px 62 -1.747427 3 Cl py
65 -1.737633 3 Cl py 107 1.702440 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148803D+02
MO Center= 2.5D-01, 3.3D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.464387 3 Cl s 101 1.240092 5 Cl s
55 -1.176937 3 Cl s 57 -1.113140 3 Cl s
100 -0.996834 5 Cl s 102 -0.941447 5 Cl s
58 0.762954 3 Cl s 103 0.643667 5 Cl s
14 0.560426 1 C s 76 -0.443409 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149891D+02
MO Center= -2.8D-01, 3.8D-01, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.465001 5 Cl s 56 -1.241171 3 Cl s
100 -1.177069 5 Cl s 102 -1.116349 5 Cl s
55 0.997064 3 Cl s 57 0.947023 3 Cl s
103 0.769205 5 Cl s 58 -0.654305 3 Cl s
76 0.574221 3 Cl s 121 -0.483884 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.997 0.997 1.000 1.000 0.995 0.995 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.996 0.988 0.979 0.999 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 1.000 1.000 0.998 0.979 0.997 0.993 0.992 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 0.999 0.994 0.994 0.999 0.982 0.997 0.996 0.864 0.865 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.993 0.996 0.992 0.998 0.997 0.991 0.997 0.990 0.997 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 57 56 58 59 60
overlap 0.997 0.997 0.991 0.994 0.987 0.993 0.989 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.980 0.819 0.828 0.996 0.964 0.995 0.988 0.985 0.987
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 79 78 80
overlap 0.996 0.991 0.994 0.998 0.997 0.997 0.997 0.935 0.935 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 1.000 0.996 0.994 0.936 0.934 0.999 1.000 0.997 1.000 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.999 0.998 0.999 0.965 0.966 1.000 1.000 0.979 0.981 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 110 109
overlap 0.998 0.998 0.939 0.942 0.998 0.966 0.957 0.979 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.979 0.873 0.867 0.988 0.991 0.996 0.993 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
center of mass
--------------
x = -0.03248815 y = 0.02996524 z = 0.00749302
moments of inertia (a.u.)
------------------
279.510497991179 51.990587077424 321.515170318600
51.990587077424 833.650689632680 5.500142270572
321.515170318600 5.500142270572 789.030826827914
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.165181 0.566617 2.020997 -2.422433
1 0 1 0 -0.216467 1.113420 -0.401576 -0.928311
1 0 0 1 -0.023825 -0.564269 -0.886497 1.426941
2 2 0 0 -27.111201 -180.526003 -175.255874 328.670676
2 1 1 0 1.316481 13.162029 10.280039 -22.125586
2 1 0 1 -0.917006 79.419462 77.902099 -158.238566
2 0 2 0 -25.905350 -47.917813 -42.066464 64.078927
2 0 1 1 -1.286071 2.388126 2.448181 -6.122378
2 0 0 2 -27.437832 -54.775047 -53.342664 80.679879
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-181280.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 272.6 date: Thu Feb 1 17:09:37 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 273.1
Time prior to 1st pass: 273.2
Total DFT energy = -996.686320478238
One electron energy = -1711.635070893542
Coulomb energy = 611.721424818107
Exchange-Corr. energy = -67.126622514038
Nuclear repulsion energy = 170.353948111235
Numeric. integr. density = 46.999998269337
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7572 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.054024 -1.720136 0.992607 0.005696 0.000966 -0.002735
2 C 1.152760 -1.675815 -0.128985 0.000000 0.000000 0.000000
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 290.7 date: Thu Feb 1 17:09:55 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 291.2
Time prior to 1st pass: 291.2
Total DFT energy = -996.686321243484
One electron energy = -1711.549404866914
Coulomb energy = 611.673438032973
Exchange-Corr. energy = -67.124107364127
Nuclear repulsion energy = 170.313752954585
Numeric. integr. density = 46.999998144878
Total iterative time = 13.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7575 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.074024 -1.720136 0.992607 -0.005552 -0.000874 0.002705
2 C 1.152760 -1.675815 -0.128985 0.000000 0.000000 0.000000
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 310.3 date: Thu Feb 1 17:10:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 310.8
Time prior to 1st pass: 310.8
Total DFT energy = -996.686328991362
One electron energy = -1711.746275855430
Coulomb energy = 611.774380798457
Exchange-Corr. energy = -67.125557185192
Nuclear repulsion energy = 170.411123250804
Numeric. integr. density = 46.999998145315
Total iterative time = 9.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.710136 0.992607 0.000873 0.003940 -0.001274
2 C 1.152760 -1.675815 -0.128985 0.000000 0.000000 0.000000
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 325.7 date: Thu Feb 1 17:10:30 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 326.2
Time prior to 1st pass: 326.3
Total DFT energy = -996.686329559412
One electron energy = -1711.437767169188
Coulomb energy = 611.620325840497
Exchange-Corr. energy = -67.125159925989
Nuclear repulsion energy = 170.256271695268
Numeric. integr. density = 46.999998282628
Total iterative time = 10.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.730136 0.992607 -0.000929 -0.003899 0.001368
2 C 1.152760 -1.675815 -0.128985 0.000000 0.000000 0.000000
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 341.2 date: Thu Feb 1 17:10:46 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 341.7
Time prior to 1st pass: 341.7
Total DFT energy = -996.686336868651
One electron energy = -1711.528416879280
Coulomb energy = 611.664132551908
Exchange-Corr. energy = -67.124653328797
Nuclear repulsion energy = 170.302600787518
Numeric. integr. density = 46.999998193440
Total iterative time = 12.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 1.002607 -0.002688 -0.001301 0.002412
2 C 1.152760 -1.675815 -0.128985 0.000000 0.000000 0.000000
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 359.5 date: Thu Feb 1 17:11:04 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 360.0
Time prior to 1st pass: 360.0
Total DFT energy = -996.686337171528
One electron energy = -1711.654549517052
Coulomb energy = 611.729922971791
Exchange-Corr. energy = -67.126036616504
Nuclear repulsion energy = 170.364325990236
Numeric. integr. density = 46.999998218574
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.982607 0.002746 0.001359 -0.002385
2 C 1.152760 -1.675815 -0.128985 0.000000 0.000000 0.000000
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 377.5 date: Thu Feb 1 17:11:22 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 378.0
Time prior to 1st pass: 378.0
Total DFT energy = -996.686321173167
One electron energy = -1711.538115615217
Coulomb energy = 611.667613432650
Exchange-Corr. energy = -67.123562431105
Nuclear repulsion energy = 170.307743440505
Numeric. integr. density = 46.999998097301
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7575 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.004128 -0.000129 0.001991
2 C 1.162760 -1.675815 -0.128985 0.005557 0.000939 -0.002946
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 396.1 date: Thu Feb 1 17:11:41 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 396.6
Time prior to 1st pass: 396.6
Total DFT energy = -996.686320297607
One electron energy = -1711.646425064186
Coulomb energy = 611.727265084027
Exchange-Corr. energy = -67.127172554519
Nuclear repulsion energy = 170.360012237072
Numeric. integr. density = 46.999998320052
Total iterative time = 12.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7572 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.004278 0.000206 -0.002029
2 C 1.142760 -1.675815 -0.128985 -0.005713 -0.001010 0.002892
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 414.5 date: Thu Feb 1 17:11:59 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 415.1
Time prior to 1st pass: 415.1
Total DFT energy = -996.686340577905
One electron energy = -1711.760267293213
Coulomb energy = 611.781875914623
Exchange-Corr. energy = -67.126730838331
Nuclear repulsion energy = 170.418781639016
Numeric. integr. density = 46.999998123513
Total iterative time = 12.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000408 -0.000399 0.000273
2 C 1.152760 -1.665815 -0.128985 0.000985 0.001737 -0.000954
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 433.0 date: Thu Feb 1 17:12:18 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 433.5
Time prior to 1st pass: 433.6
Total DFT energy = -996.686339798157
One electron energy = -1711.423223902639
Coulomb energy = 611.612438757953
Exchange-Corr. energy = -67.123962873606
Nuclear repulsion energy = 170.248408220136
Numeric. integr. density = 46.999998286268
Total iterative time = 12.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000421 0.000468 -0.000226
2 C 1.152760 -1.685815 -0.128985 -0.000986 -0.001807 0.000808
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 451.7 date: Thu Feb 1 17:12:36 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 452.2
Time prior to 1st pass: 452.2
Total DFT energy = -996.686339507619
One electron energy = -1711.573751624532
Coulomb energy = 611.689399679399
Exchange-Corr. energy = -67.125884291127
Nuclear repulsion energy = 170.323896728640
Numeric. integr. density = 46.999998282910
Total iterative time = 12.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.002104 0.000164 -0.001329
2 C 1.152760 -1.675815 -0.118985 -0.002947 -0.000912 0.001952
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 470.1 date: Thu Feb 1 17:12:55 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 470.6
Time prior to 1st pass: 470.7
Total DFT energy = -996.686338346890
One electron energy = -1711.609499990168
Coulomb energy = 611.704795533892
Exchange-Corr. energy = -67.124814410511
Nuclear repulsion energy = 170.343180519897
Numeric. integr. density = 46.999998129290
Total iterative time = 12.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.002042 -0.000095 0.001366
2 C 1.152760 -1.675815 -0.138985 0.002885 0.000838 -0.002073
3 Cl 2.989083 0.409335 -1.603142 0.000000 0.000000 0.000000
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 488.8 date: Thu Feb 1 17:13:14 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 489.4
Time prior to 1st pass: 489.4
Total DFT energy = -996.686343145584
One electron energy = -1711.296770454608
Coulomb energy = 611.549171338083
Exchange-Corr. energy = -67.123932610996
Nuclear repulsion energy = 170.185188581937
Numeric. integr. density = 46.999998210832
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000086 -0.000256 0.000156
2 C 1.152760 -1.675815 -0.128985 -0.001042 -0.000801 0.000586
3 Cl 2.999083 0.409335 -1.603142 0.001154 0.001036 -0.000774
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 507.6 date: Thu Feb 1 17:13:32 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 508.2
Time prior to 1st pass: 508.2
Total DFT energy = -996.686343524444
One electron energy = -1711.887412649576
Coulomb energy = 611.845489844958
Exchange-Corr. energy = -67.126773498370
Nuclear repulsion energy = 170.482352778543
Numeric. integr. density = 46.999998200269
Total iterative time = 12.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000121 0.000327 -0.000122
2 C 1.152760 -1.675815 -0.128985 0.001007 0.000733 -0.000717
3 Cl 2.979083 0.409335 -1.603142 -0.001116 -0.001012 0.000834
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 527.1 date: Thu Feb 1 17:13:52 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 527.7
Time prior to 1st pass: 527.7
Total DFT energy = -996.686342985466
One electron energy = -1711.434341855482
Coulomb energy = 611.618284819674
Exchange-Corr. energy = -67.123871798632
Nuclear repulsion energy = 170.253585848974
Numeric. integr. density = 46.999998269609
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000109 -0.000095 0.000011
2 C 1.152760 -1.675815 -0.128985 -0.001060 -0.001185 0.000729
3 Cl 2.989083 0.419335 -1.603142 0.001037 0.001186 -0.000774
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 546.3 date: Thu Feb 1 17:14:11 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 546.8
Time prior to 1st pass: 546.8
Total DFT energy = -996.686343359319
One electron energy = -1711.749394628539
Coulomb energy = 611.776157970310
Exchange-Corr. energy = -67.126836301193
Nuclear repulsion energy = 170.413729600103
Numeric. integr. density = 46.999998139334
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000077 0.000164 0.000025
2 C 1.152760 -1.675815 -0.128985 0.001039 0.001114 -0.000865
3 Cl 2.989083 0.399335 -1.603142 -0.001012 -0.001157 0.000837
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 565.1 date: Thu Feb 1 17:14:30 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 565.6
Time prior to 1st pass: 565.6
Total DFT energy = -996.686345332815
One electron energy = -1711.781354887646
Coulomb energy = 611.792270148530
Exchange-Corr. energy = -67.126457420816
Nuclear repulsion energy = 170.429196827118
Numeric. integr. density = 46.999998185441
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000054 0.000220 -0.000031
2 C 1.152760 -1.675815 -0.128985 0.000709 0.000618 -0.000728
3 Cl 2.989083 0.409335 -1.593142 -0.000785 -0.000788 0.000713
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 583.9 date: Thu Feb 1 17:14:49 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 584.5
Time prior to 1st pass: 584.5
Total DFT energy = -996.686345817248
One electron energy = -1711.402094621265
Coulomb energy = 611.602023683653
Exchange-Corr. energy = -67.124244025819
Nuclear repulsion energy = 170.237969146183
Numeric. integr. density = 46.999998224235
Total iterative time = 12.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7574 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000019 -0.000150 0.000067
2 C 1.152760 -1.675815 -0.128985 -0.000744 -0.000693 0.000610
3 Cl 2.989083 0.409335 -1.613142 0.000824 0.000822 -0.000668
4 H -1.838282 -3.424966 1.838091 0.000000 0.000000 0.000000
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 603.3 date: Thu Feb 1 17:15:08 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 603.8
Time prior to 1st pass: 603.8
Total DFT energy = -996.686343623643
One electron energy = -1711.608535756581
Coulomb energy = 611.706287614322
Exchange-Corr. energy = -67.126092168446
Nuclear repulsion energy = 170.341996687062
Numeric. integr. density = 46.999998240184
Total iterative time = 7.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000774 -0.000892 0.000540
2 C 1.152760 -1.675815 -0.128985 -0.000129 -0.000221 0.000038
3 Cl 2.989083 0.409335 -1.603142 0.000016 0.000016 0.000058
4 H -1.828282 -3.424966 1.838091 0.000880 0.000929 -0.000594
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 617.3 date: Thu Feb 1 17:15:22 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 617.8
Time prior to 1st pass: 617.8
Total DFT energy = -996.686343584147
One electron energy = -1711.575066573030
Coulomb energy = 611.688022854411
Exchange-Corr. energy = -67.124598810810
Nuclear repulsion energy = 170.325298945282
Numeric. integr. density = 46.999998173167
Total iterative time = 7.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000814 0.000958 -0.000501
2 C 1.152760 -1.675815 -0.128985 0.000088 0.000136 -0.000157
3 Cl 2.989083 0.409335 -1.603142 0.000030 0.000027 -0.000012
4 H -1.848282 -3.424966 1.838091 -0.000899 -0.000917 0.000638
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 631.1 date: Thu Feb 1 17:15:36 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 631.6
Time prior to 1st pass: 631.7
Total DFT energy = -996.686336393199
One electron energy = -1711.635357655384
Coulomb energy = 611.719082334622
Exchange-Corr. energy = -67.126895307028
Nuclear repulsion energy = 170.356834234591
Numeric. integr. density = 46.999998259807
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000977 -0.002342 0.001090
2 C 1.152760 -1.675815 -0.128985 -0.000037 -0.000025 -0.000059
3 Cl 2.989083 0.409335 -1.603142 0.000056 0.000047 0.000016
4 H -1.838282 -3.414966 1.838091 0.000937 0.002525 -0.001088
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 650.0 date: Thu Feb 1 17:15:55 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 650.5
Time prior to 1st pass: 650.5
Total DFT energy = -996.686336649606
One electron energy = -1711.548573691462
Coulomb energy = 611.675442946602
Exchange-Corr. energy = -67.123812950249
Nuclear repulsion energy = 170.310607045502
Numeric. integr. density = 46.999998160476
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000978 0.002362 -0.001017
2 C 1.152760 -1.675815 -0.128985 -0.000004 -0.000059 -0.000061
3 Cl 2.989083 0.409335 -1.603142 -0.000009 -0.000004 0.000030
4 H -1.838282 -3.434966 1.838091 -0.000918 -0.002468 0.001100
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 669.2 date: Thu Feb 1 17:16:14 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 669.7
Time prior to 1st pass: 669.8
Total DFT energy = -996.686344061741
One electron energy = -1711.571406254855
Coulomb energy = 611.686367225960
Exchange-Corr. energy = -67.124560368032
Nuclear repulsion energy = 170.323255335187
Numeric. integr. density = 46.999998176525
Total iterative time = 7.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000565 0.001042 -0.000784
2 C 1.152760 -1.675815 -0.128985 0.000029 0.000046 -0.000118
3 Cl 2.989083 0.409335 -1.603142 0.000043 0.000030 0.000070
4 H -1.838282 -3.424966 1.848091 -0.000621 -0.001081 0.000783
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 683.2 date: Thu Feb 1 17:16:28 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 683.7
Time prior to 1st pass: 683.7
Total DFT energy = -996.686344439879
One electron energy = -1711.612181296908
Coulomb energy = 611.707937861548
Exchange-Corr. energy = -67.126131545952
Nuclear repulsion energy = 170.344030541433
Numeric. integr. density = 46.999998236265
Total iterative time = 7.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000536 -0.000980 0.000812
2 C 1.152760 -1.675815 -0.128985 -0.000071 -0.000131 -0.000002
3 Cl 2.989083 0.409335 -1.603142 0.000003 0.000014 -0.000024
4 H -1.838282 -3.424966 1.828091 0.000612 0.001095 -0.000726
5 Cl -3.054764 0.936098 1.274149 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 697.5 date: Thu Feb 1 17:16:42 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 698.0
Time prior to 1st pass: 698.0
Total DFT energy = -996.686343296100
One electron energy = -1711.881193249492
Coulomb energy = 611.841294790946
Exchange-Corr. energy = -67.126494003088
Nuclear repulsion energy = 170.480049165534
Numeric. integr. density = 46.999998215572
Total iterative time = 7.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000598 0.000521 0.000107
2 C 1.152760 -1.675815 -0.128985 -0.000340 0.000278 0.000062
3 Cl 2.989083 0.409335 -1.603142 0.000079 0.000017 -0.000014
4 H -1.838282 -3.424966 1.838091 0.000005 0.000064 0.000026
5 Cl -3.044764 0.936098 1.274149 0.000854 -0.000879 -0.000182
atom: 5 xyz: 1(-) wall time: 711.8 date: Thu Feb 1 17:16:56 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 712.3
Time prior to 1st pass: 712.3
Total DFT energy = -996.686343218409
One electron energy = -1711.302967503681
Coulomb energy = 611.553323728998
Exchange-Corr. energy = -67.124208514517
Nuclear repulsion energy = 170.187509070791
Numeric. integr. density = 46.999998196536
Total iterative time = 7.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000618 -0.000436 -0.000067
2 C 1.152760 -1.675815 -0.128985 0.000298 -0.000361 -0.000181
3 Cl 2.989083 0.409335 -1.603142 -0.000031 0.000028 0.000059
4 H -1.838282 -3.424966 1.838091 -0.000017 -0.000058 0.000022
5 Cl -3.064764 0.936098 1.274149 -0.000868 0.000826 0.000166
atom: 5 xyz: 2(+) wall time: 725.6 date: Thu Feb 1 17:17:10 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 726.1
Time prior to 1st pass: 726.1
Total DFT energy = -996.686342683049
One electron energy = -1711.383245850092
Coulomb energy = 611.592519068866
Exchange-Corr. energy = -67.123717534230
Nuclear repulsion energy = 170.228101632407
Numeric. integr. density = 46.999998243317
Total iterative time = 12.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000402 -0.000961 0.000046
2 C 1.152760 -1.675815 -0.128985 0.000214 -0.000246 -0.000098
3 Cl 2.989083 0.409335 -1.603142 0.000021 0.000102 -0.000003
4 H -1.838282 -3.424966 1.838091 0.000207 -0.000182 -0.000020
5 Cl -3.054764 0.946098 1.274149 -0.000845 0.001287 0.000074
atom: 5 xyz: 2(-) wall time: 744.5 date: Thu Feb 1 17:17:29 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 745.3
Time prior to 1st pass: 745.4
Total DFT energy = -996.686342190542
One electron energy = -1711.800859156307
Coulomb energy = 611.802101151454
Exchange-Corr. energy = -67.126994230472
Nuclear repulsion energy = 170.439410044782
Numeric. integr. density = 46.999998173140
Total iterative time = 12.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000391 0.001056 -0.000006
2 C 1.152760 -1.675815 -0.128985 -0.000256 0.000160 -0.000021
3 Cl 2.989083 0.409335 -1.603142 0.000026 -0.000058 0.000048
4 H -1.838282 -3.424966 1.838091 -0.000222 0.000191 0.000068
5 Cl -3.054764 0.926098 1.274149 0.000844 -0.001348 -0.000089
atom: 5 xyz: 3(+) wall time: 763.7 date: Thu Feb 1 17:17:48 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 764.3
Time prior to 1st pass: 764.3
Total DFT energy = -996.686348399386
One electron energy = -1711.503356246738
Coulomb energy = 611.653475823414
Exchange-Corr. energy = -67.125222673327
Nuclear repulsion energy = 170.288754697265
Numeric. integr. density = 46.999998190398
Total iterative time = 7.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 0.000121 0.000015 -0.000205
2 C 1.152760 -1.675815 -0.128985 0.000131 -0.000132 -0.000016
3 Cl 2.989083 0.409335 -1.603142 -0.000009 0.000006 0.000023
4 H -1.838282 -3.424966 1.838091 -0.000045 0.000031 0.000085
5 Cl -3.054764 0.936098 1.284149 -0.000197 0.000080 0.000114
atom: 5 xyz: 3(-) wall time: 777.8 date: Thu Feb 1 17:18:02 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 778.3
Time prior to 1st pass: 778.3
Total DFT energy = -996.686348217756
One electron energy = -1711.679587057137
Coulomb energy = 611.740508648419
Exchange-Corr. energy = -67.125467987017
Nuclear repulsion energy = 170.378198177979
Numeric. integr. density = 46.999998219715
Total iterative time = 7.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7573 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.064024 -1.720136 0.992607 -0.000093 0.000052 0.000245
2 C 1.152760 -1.675815 -0.128985 -0.000171 0.000044 -0.000104
3 Cl 2.989083 0.409335 -1.603142 0.000059 0.000040 0.000021
4 H -1.838282 -3.424966 1.838091 0.000034 -0.000024 -0.000036
5 Cl -3.054764 0.936098 1.264149 0.000172 -0.000112 -0.000126
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.5624 0.0910 -0.2718 -0.4203 -0.0415 0.2073 -0.0104 0.0093
2 0.0910 0.3919 -0.1325 -0.0168 -0.0433 0.0129 -0.0292 -0.0130
3 -0.2718 -0.1325 0.2398 0.2010 0.0250 -0.1348 0.0139 -0.0007
4 -0.4203 -0.0168 0.2010 0.5635 0.0980 -0.2917 -0.1025 -0.1049
5 -0.0415 -0.0433 0.0250 0.0980 0.1772 -0.0878 -0.0767 -0.1150
6 0.2073 0.0129 -0.1348 -0.2917 -0.0878 0.2013 0.0651 0.0797
7 -0.0104 -0.0292 0.0139 -0.1025 -0.0767 0.0651 0.1135 0.1024
8 0.0093 -0.0130 -0.0007 -0.1049 -0.1150 0.0797 0.1024 0.1172
9 0.0036 0.0185 -0.0049 0.0727 0.0655 -0.0669 -0.0804 -0.0805
10 -0.0794 -0.0925 0.0520 -0.0108 -0.0178 0.0097 -0.0007 -0.0006
11 -0.0977 -0.2352 0.1053 -0.0016 0.0017 0.0001 0.0032 0.0026
12 0.0551 0.1011 -0.0798 0.0050 0.0088 -0.0058 0.0020 0.0008
13 -0.0608 0.0478 0.0087 -0.0319 0.0319 0.0122 0.0055 -0.0005
14 0.0397 -0.1008 0.0026 0.0235 -0.0203 -0.0038 -0.0002 0.0080
15 0.0107 -0.0018 -0.0225 0.0151 -0.0088 0.0044 -0.0034 -0.0017
9 10 11 12 13 14 15
1 0.0036 -0.0794 -0.0977 0.0551 -0.0608 0.0397 0.0107
2 0.0185 -0.0925 -0.2352 0.1011 0.0478 -0.1008 -0.0018
3 -0.0049 0.0520 0.1053 -0.0798 0.0087 0.0026 -0.0225
4 0.0727 -0.0108 -0.0016 0.0050 -0.0319 0.0235 0.0151
5 0.0655 -0.0178 0.0017 0.0088 0.0319 -0.0203 -0.0088
6 -0.0669 0.0097 0.0001 -0.0058 0.0122 -0.0038 0.0044
7 -0.0804 -0.0007 0.0032 0.0020 0.0055 -0.0002 -0.0034
8 -0.0805 -0.0006 0.0026 0.0008 -0.0005 0.0080 -0.0017
9 0.0690 0.0035 -0.0007 0.0047 -0.0036 -0.0026 0.0001
10 0.0035 0.0890 0.0925 -0.0616 0.0011 0.0215 -0.0040
11 -0.0007 0.0925 0.2496 -0.1091 0.0061 -0.0186 0.0027
12 0.0047 -0.0616 -0.1091 0.0755 0.0002 -0.0044 0.0060
13 -0.0036 0.0011 0.0061 0.0002 0.0861 -0.0849 -0.0179
14 -0.0026 0.0215 -0.0186 -0.0044 -0.0849 0.1318 0.0089
15 0.0001 -0.0040 0.0027 0.0060 -0.0179 0.0089 0.0120
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.4481 [ 2.1521]
d_dipole_x/ = -0.6948 [ -3.3374]
d_dipole_x/ = -0.0909 [ -0.4367]
d_dipole_x/ = 0.2274 [ 1.0925]
d_dipole_x/ = 0.6852 [ 3.2912]
d_dipole_x/ = -0.3619 [ -1.7384]
d_dipole_x/ = -0.2849 [ -1.3686]
d_dipole_x/ = -0.5381 [ -2.5845]
d_dipole_x/ = 0.3450 [ 1.6571]
d_dipole_x/ = 0.1085 [ 0.5211]
d_dipole_x/ = 0.0831 [ 0.3990]
d_dipole_x/ = 0.0038 [ 0.0181]
d_dipole_x/ = -0.2503 [ -1.2023]
d_dipole_x/ = 0.4762 [ 2.2871]
d_dipole_x/ = 0.0032 [ 0.0156]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.4894 [ -2.3507]
d_dipole_y/ = 0.3868 [ 1.8580]
d_dipole_y/ = 0.1116 [ 0.5359]
d_dipole_y/ = 0.4360 [ 2.0943]
d_dipole_y/ = 0.0161 [ 0.0773]
d_dipole_y/ = -0.2642 [ -1.2690]
d_dipole_y/ = -0.1258 [ -0.6041]
d_dipole_y/ = -0.1021 [ -0.4902]
d_dipole_y/ = 0.1219 [ 0.5856]
d_dipole_y/ = 0.0043 [ 0.0205]
d_dipole_y/ = 0.0186 [ 0.0891]
d_dipole_y/ = 0.0632 [ 0.3037]
d_dipole_y/ = 0.1590 [ 0.7639]
d_dipole_y/ = -0.3065 [ -1.4723]
d_dipole_y/ = -0.0114 [ -0.0547]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.1521 [ -0.7307]
d_dipole_z/ = 0.2137 [ 1.0264]
d_dipole_z/ = -0.1028 [ -0.4938]
d_dipole_z/ = -0.2971 [ -1.4272]
d_dipole_z/ = -0.3823 [ -1.8363]
d_dipole_z/ = 0.1162 [ 0.5583]
d_dipole_z/ = 0.2363 [ 1.1348]
d_dipole_z/ = 0.3283 [ 1.5770]
d_dipole_z/ = -0.0843 [ -0.4050]
d_dipole_z/ = 0.0421 [ 0.2021]
d_dipole_z/ = 0.0044 [ 0.0213]
d_dipole_z/ = 0.1765 [ 0.8476]
d_dipole_z/ = 0.0681 [ 0.3271]
d_dipole_z/ = -0.1713 [ -0.8227]
d_dipole_z/ = -0.0424 [ -0.2037]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-181280.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-181280.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-181280.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -1.0640243D+00 -1.7201364D+00 9.9260665D-01 1.2000000D+01
C 2 1.1527602D+00 -1.6758147D+00 -1.2898480D-01 1.2000000D+01
Cl 3 2.9890832D+00 4.0933504D-01 -1.6031423D+00 3.4968850D+01
H 4 -1.8382816D+00 -3.4249662D+00 1.8380910D+00 1.0078250D+00
Cl 5 -3.0547636D+00 9.3609799D-01 1.2741493D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.68652D+01
2 7.58748D+00 3.26597D+01
3 -2.26519D+01 -1.10454D+01 1.99860D+01
4 -3.50247D+01 -1.39604D+00 1.67508D+01 4.69581D+01
5 -3.45440D+00 -3.61094D+00 2.08099D+00 8.16672D+00 1.47667D+01
6 1.72718D+01 1.07779D+00 -1.12315D+01 -2.43096D+01 -7.31599D+00 1.67744D+01
7 -5.05940D-01 -1.42336D+00 6.79315D-01 -5.00159D+00 -3.74391D+00 3.17932D+00 3.24645D+00
8 4.53196D-01 -6.32742D-01 -3.36090D-02 -5.12312D+00 -5.61181D+00 3.88918D+00 2.92971D+00 3.35036D+00
9 1.78105D-01 9.04232D-01 -2.39848D-01 3.54655D+00 3.19943D+00 -3.26620D+00 -2.29990D+00 -2.30285D+00 1.97435D+00
10 -2.28326D+01 -2.65957D+01 1.49665D+01 -3.11390D+00 -5.13207D+00 2.79480D+00 -1.23358D-01 -9.37515D-02 5.88492D-01 8.82638D+01
11 -2.81061D+01 -6.76384D+01 3.02925D+01 -4.68160D-01 4.77810D-01 3.78667D-02 5.43747D-01 4.29644D-01 -1.21294D-01 9.18182D+01
12 1.58326D+01 2.90764D+01 -2.29458D+01 1.43333D+00 2.54051D+00 -1.67067D+00 3.35582D-01 1.34378D-01 7.96467D-01 -6.11704D+01
13 -2.96901D+00 2.33475D+00 4.25076D-01 -1.55562D+00 1.55807D+00 5.93602D-01 1.57811D-01 -1.49599D-02 -1.04022D-01 1.83035D-01
14 1.93689D+00 -4.92101D+00 1.27778D-01 1.14951D+00 -9.90963D-01 -1.85793D-01 -5.97687D-03 2.28210D-01 -7.30681D-02 3.61429D+00
15 5.22392D-01 -8.97016D-02 -1.09777D+00 7.35789D-01 -4.28289D-01 2.13902D-01 -9.64336D-02 -4.88656D-02 2.44158D-03 -6.67001D-01
11 12 13 14 15
----- ----- ----- ----- -----
11 2.47684D+02
12 -1.08233D+02 7.48744D+01
13 1.02293D+00 2.98550D-02 2.46165D+00
14 -3.13867D+00 -7.41146D-01 -2.42737D+00 3.76787D+00
15 4.58579D-01 1.01709D+00 -5.12582D-01 2.53664D-01 3.42663D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -71.06 -20.67 -5.05 12.49 22.48 39.01
1 -0.08382 -0.08237 0.01879 -0.01927 0.00507 0.07391
2 0.07017 -0.07698 0.00454 -0.01988 -0.05587 -0.00111
3 0.07633 -0.05245 0.03761 -0.04337 0.04411 0.14174
4 -0.08225 -0.06405 0.03891 -0.00220 -0.01795 0.07272
5 0.01237 -0.05011 0.01133 -0.07047 -0.07057 0.00568
6 0.07297 -0.01562 0.07797 -0.01103 -0.00122 0.13887
7 -0.05039 -0.03917 0.07149 0.06360 -0.01762 -0.01200
8 -0.04425 -0.01195 0.02252 -0.11671 -0.07858 -0.03169
9 0.02280 0.06484 0.13487 0.00904 -0.01195 -0.02129
10 -0.10693 -0.09544 -0.00103 -0.06774 0.00298 0.14457
11 0.10420 -0.09813 -0.00321 -0.00108 -0.05927 0.02526
12 0.12529 -0.10916 0.00378 -0.04783 0.03399 0.25952
13 -0.05122 -0.08399 0.02081 0.03102 0.04472 -0.03352
14 0.09658 -0.08236 0.00654 0.02275 -0.03570 -0.06333
15 0.01527 -0.01832 0.03240 -0.08071 0.12244 -0.04568
7 8 9 10 11 12
Frequency 131.49 350.67 545.18 667.69 712.34 748.61
1 -0.00155 -0.06601 0.10072 -0.00584 -0.08165 -0.10610
2 0.05735 -0.03617 0.04696 -0.21129 -0.02765 0.10164
3 -0.02211 -0.13221 -0.06329 0.07123 -0.10743 0.05205
4 -0.00441 0.09295 0.13877 -0.00677 0.00095 -0.03322
5 0.07494 0.05276 -0.16870 -0.06085 -0.03075 -0.15833
6 -0.02556 0.18775 -0.02383 0.01758 0.02474 0.05667
7 0.10130 -0.01400 -0.02637 0.04111 0.01363 0.04245
8 -0.02752 -0.00799 0.00011 0.03926 0.01374 0.05000
9 -0.04068 -0.02867 0.01312 -0.03153 -0.00252 -0.03602
10 0.04061 -0.14372 0.03499 -0.08367 0.33010 -0.29283
11 0.03073 -0.07690 0.08988 -0.19371 0.21267 0.11412
12 -0.03684 -0.28618 -0.04156 0.03518 0.75913 -0.07570
13 -0.09754 0.00766 -0.05790 -0.03296 0.00654 0.01854
14 -0.01496 0.00691 0.03897 0.05916 -0.00142 -0.03490
15 0.05115 0.01796 0.01891 0.00027 0.00855 -0.00167
13 14 15
Frequency 1192.40 1637.97 3147.58
1 0.04639 -0.16529 0.03707
2 -0.04653 0.00334 0.06502
3 -0.01100 0.08191 -0.03601
4 0.03384 0.18737 -0.00434
5 0.05086 0.03741 0.00070
6 -0.03054 -0.10362 0.00198
7 -0.00389 -0.00814 -0.00029
8 -0.00550 -0.01034 -0.00011
9 0.00342 0.00682 0.00018
10 -0.76267 -0.01713 -0.37282
11 0.47774 -0.12257 -0.78334
12 0.25885 0.03721 0.39648
13 -0.00110 0.00118 -0.00034
14 -0.01140 -0.00032 -0.00003
15 0.00352 -0.00045 0.00021
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -71.062 || -0.132 0.033 0.082
2 -20.671 || 0.092 0.014 -0.022
3 -5.053 || 0.009 -0.002 -0.001
4 12.490 || -0.035 0.008 0.020
5 22.483 || -0.019 -0.006 -0.020
6 39.013 || 0.005 0.041 0.083
7 131.485 || 0.083 -0.007 -0.039
8 350.675 || -0.126 -0.129 -0.345
9 545.185 || -0.005 0.041 -0.012
10 667.686 || 0.268 -0.565 -0.046
11 712.337 || 0.022 0.298 0.908
12 748.609 || -1.704 0.288 0.582
13 1192.401 || 0.316 0.041 -0.166
14 1637.969 || 0.095 0.981 -0.312
15 3147.577 || -0.626 0.046 0.307
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -71.062 || 0.001095 0.025 1.068 0.581
2 -20.671 || 0.000396 0.009 0.386 0.210
3 -5.053 || 0.000004 0.000 0.004 0.002
4 12.490 || 0.000075 0.002 0.073 0.040
5 22.483 || 0.000035 0.001 0.034 0.019
6 39.013 || 0.000376 0.009 0.367 0.200
7 131.485 || 0.000366 0.008 0.357 0.194
8 350.675 || 0.006580 0.152 6.414 3.491
9 545.185 || 0.000081 0.002 0.079 0.043
10 667.686 || 0.017041 0.393 16.612 9.040
11 712.337 || 0.039569 0.913 38.574 20.992
12 748.609 || 0.144091 3.324 140.467 76.441
13 1192.401 || 0.005581 0.129 5.440 2.961
14 1637.969 || 0.046322 1.069 45.157 24.574
15 3147.577 || 0.021139 0.488 20.607 11.214
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.4368D-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 4.71026D+01
2 7.56531D+00 3.27211D+01
3 -2.27897D+01 -1.10146D+01 2.00545D+01
4 -3.48881D+01 -1.36073D+00 1.66755D+01 4.70016D+01
5 -3.38529D+00 -3.64759D+00 2.04532D+00 8.26724D+00 1.47240D+01
6 1.71631D+01 1.08143D+00 -1.11834D+01 -2.43433D+01 -7.37695D+00 1.68253D+01
7 -4.63106D-01 -1.40772D+00 6.60008D-01 -5.02728D+00 -3.65633D+00 3.17497D+00 3.16293D+00
8 3.85969D-01 -6.97839D-01 1.80054D-02 -5.19519D+00 -5.61275D+00 3.93076D+00 2.90333D+00 3.39103D+00
9 1.96594D-01 8.96902D-01 -2.50712D-01 3.56423D+00 3.16350D+00 -3.27440D+00 -2.25405D+00 -2.30246D+00 1.95463D+00
10 -2.24886D+01 -2.69646D+01 1.49161D+01 -3.11322D+00 -4.98226D+00 2.77667D+00 -3.12712D-01 -1.87382D-01 6.92656D-01 8.91596D+01
11 -2.82272D+01 -6.74770D+01 3.02669D+01 -3.22373D-01 5.71931D-01 -1.12442D-01 4.08989D-01 5.36643D-01 -6.01417D-02 9.08814D+01
12 1.53646D+01 2.95297D+01 -2.28851D+01 1.45243D+00 2.34313D+00 -1.59601D+00 5.12604D-01 1.99363D-01 6.74842D-01 -6.15990D+01
13 -2.87433D+00 2.35075D+00 3.89400D-01 -1.54031D+00 1.64230D+00 5.59828D-01 1.06437D-01 -5.42714D-02 -6.66332D-02 1.73980D-01
14 1.95741D+00 -4.87812D+00 9.79290D-02 1.20408D+00 -9.72881D-01 -2.23756D-01 -6.23553D-03 2.14616D-01 -6.59225D-02 3.47324D+00
15 4.91094D-01 -9.11668D-02 -1.06085D+00 6.80967D-01 -4.38019D-01 2.40353D-01 -7.95063D-02 -4.45800D-02 -4.17757D-03 -5.99658D-01
11 12 13 14 15
----- ----- ----- ----- -----
11 2.46719D+02
12 -1.07552D+02 7.47782D+01
13 8.86760D-01 9.34254D-02 2.45013D+00
14 -3.22822D+00 -6.11758D-01 -2.43541D+00 3.76095D+00
15 6.54366D-01 9.71378D-01 -5.05286D-01 2.43488D-01 3.19919D-01
center of mass
--------------
x = -0.03248815 y = 0.02996524 z = 0.00749302
moments of inertia (a.u.)
------------------
279.510497991179 51.990587077424 321.515170318600
51.990587077424 833.650689632680 5.500142270572
321.515170318600 5.500142270572 789.030826827914
Rotational Constants
--------------------
A= 0.496353 cm-1 ( 0.714125 K)
B= 0.072547 cm-1 ( 0.104376 K)
C= 0.063296 cm-1 ( 0.091066 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 13.066 kcal/mol ( 0.020822 au)
Thermal correction to Energy = 15.833 kcal/mol ( 0.025231 au)
Thermal correction to Enthalpy = 16.425 kcal/mol ( 0.026175 au)
Total Entropy = 71.190 cal/mol-K
- Translational = 39.546 cal/mol-K (mol. weight = 94.9455)
- Rotational = 26.051 cal/mol-K (symmetry # = 1)
- Vibrational = 5.594 cal/mol-K
Cv (constant volume heat capacity) = 13.278 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 7.319 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 0.08123 -0.00482 0.02242 -0.08734 -0.04881 -0.05000
2 0.03398 -0.01940 -0.10548 0.01871 -0.03220 -0.00577
3 0.17979 0.02310 -0.01348 0.03032 0.01957 -0.00433
4 0.07194 -0.02731 0.02373 -0.09108 -0.04833 -0.01915
5 0.02874 -0.01173 -0.05461 0.01653 -0.09440 -0.00242
6 0.16122 -0.02105 -0.00887 0.02285 0.01807 0.05679
7 -0.00705 -0.02757 -0.01444 -0.10749 0.00194 0.04087
8 -0.01364 0.01391 -0.00895 0.00755 -0.14977 0.01232
9 0.00288 0.01491 0.00816 -0.01030 0.00237 0.15241
10 0.14331 -0.01203 0.05433 -0.07504 -0.09010 -0.08932
11 0.06747 -0.03814 -0.12617 0.02544 -0.00727 -0.01690
12 0.30418 -0.02130 -0.02599 0.05516 0.03203 -0.06278
13 -0.00432 0.03939 -0.03042 -0.10154 0.01637 -0.03213
14 -0.01196 -0.00058 -0.14648 0.01111 0.01853 0.00717
15 0.00832 0.15822 -0.00023 0.00155 0.00187 -0.00001
7 8 9 10 11 12
P.Frequency 130.33 349.18 546.18 667.48 711.36 756.24
1 -0.00212 -0.06473 0.09900 -0.00907 -0.06620 -0.12076
2 0.05883 -0.03555 0.04619 -0.21447 -0.03333 0.09587
3 -0.01455 -0.12990 -0.06239 0.06594 -0.11776 0.04050
4 -0.00482 0.09449 0.13862 -0.00754 0.00514 -0.03830
5 0.07362 0.05170 -0.17177 -0.05685 -0.00418 -0.16022
6 -0.01779 0.18948 -0.02273 0.01813 0.01657 0.06195
7 0.09948 -0.01424 -0.02483 0.04083 0.00557 0.04314
8 -0.03292 -0.00789 0.00129 0.03934 0.00462 0.05150
9 -0.04077 -0.02902 0.01200 -0.03105 0.00396 -0.03575
10 0.04130 -0.14428 0.03245 -0.07227 0.37119 -0.22613
11 0.03276 -0.07732 0.08984 -0.18709 0.20120 0.13348
12 -0.02735 -0.28749 -0.04029 0.06472 0.75732 0.03596
13 -0.09828 0.00819 -0.05765 -0.03305 0.00469 0.01796
14 -0.01348 0.00458 0.03921 0.05916 0.00246 -0.03327
15 0.05266 0.01686 0.01837 0.00033 0.00894 -0.00044
13 14 15
P.Frequency 1203.75 1637.52 3142.07
1 0.04411 -0.16533 0.03709
2 -0.04251 0.00357 0.06541
3 -0.01129 0.08188 -0.03612
4 0.03163 0.18739 -0.00444
5 0.04765 0.03755 0.00053
6 -0.02879 -0.10361 0.00211
7 -0.00295 -0.00814 -0.00017
8 -0.00451 -0.01038 -0.00013
9 0.00277 0.00679 0.00011
10 -0.76750 -0.02132 -0.37371
11 0.48450 -0.11943 -0.78224
12 0.25950 0.04092 0.39689
13 -0.00091 0.00118 -0.00026
14 -0.01121 -0.00028 0.00005
15 0.00351 -0.00051 0.00012
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.011 0.045 0.086
2 0.000 || -0.029 -0.013 -0.035
3 0.000 || -0.003 0.007 -0.007
4 0.000 || -0.118 0.017 0.064
5 0.000 || -0.039 -0.000 0.009
6 0.000 || -0.049 -0.007 0.012
7 130.330 || 0.077 -0.006 -0.038
8 349.178 || -0.138 -0.125 -0.345
9 546.180 || -0.026 0.041 -0.001
10 667.478 || 0.296 -0.558 -0.023
11 711.357 || 0.258 0.272 0.813
12 756.244 || -1.687 0.321 0.716
13 1203.751 || 0.277 0.045 -0.147
14 1637.517 || 0.094 0.983 -0.310
15 3142.071 || -0.628 0.046 0.308
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000409 0.009 0.398 0.217
2 0.000 || 0.000096 0.002 0.094 0.051
3 0.000 || 0.000004 0.000 0.004 0.002
4 0.000 || 0.000797 0.018 0.777 0.423
5 0.000 || 0.000070 0.002 0.068 0.037
6 0.000 || 0.000111 0.003 0.109 0.059
7 130.330 || 0.000320 0.007 0.312 0.170
8 349.178 || 0.006667 0.154 6.499 3.537
9 546.180 || 0.000102 0.002 0.099 0.054
10 667.478 || 0.017305 0.399 16.870 9.181
11 711.357 || 0.034716 0.801 33.843 18.417
12 756.244 || 0.150097 3.463 146.322 79.627
13 1203.751 || 0.004353 0.100 4.244 2.309
14 1637.517 || 0.046405 1.071 45.238 24.618
15 3142.071 || 0.021297 0.491 20.761 11.298
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 526.3s wall: 528.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C2Cl2H1 charge=0 mult=2
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
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.06402435 -1.72013645 0.99260665 1.635
2 1.15276019 -1.67581467 -0.12898480 1.635
3 2.98908315 0.40933504 -1.60314233 1.750
4 -1.83828160 -3.42496618 1.83809101 1.172
5 -3.05476355 0.93609799 1.27414932 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 46, 0 ) 0
2 ( 60, 0 ) 0
3 ( 100, 0 ) 0
4 ( 71, 0 ) 0
5 ( 103, 0 ) 0
number of -cosmo- surface points = 380
molecular surface = 90.797 angstrom**2
molecular volume = 50.503 angstrom**3
G(cav/disp) = 1.314 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 6.000 1.635
2 6.000 1.635
3 17.000 1.750
4 1.000 1.172
5 17.000 1.750
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 47
Alpha electrons : 24
Beta electrons : 23
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 319
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=pbe formula=C2Cl2H1 charge=0 mult=2
Time after variat. SCF: 792.4
Time prior to 1st pass: 792.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252926
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -996.6863490195 -1.17D+03 5.72D-07 1.08D-10 795.0
5.77D-07 1.01D-10
d= 0,ls=0.0,diis 2 -996.6863490192 2.77D-10 2.51D-07 6.25D-10 797.4
2.50D-07 5.61D-10
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251382
Stack Space remaining (MW): 62.26 62257916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -996.6903589605 -4.01D-03 1.26D-03 3.40D-04 800.3
1.25D-03 3.34D-04
d= 0,ls=0.0,diis 2 -996.6907626914 -4.04D-04 1.57D-04 1.55D-04 803.1
1.54D-04 1.49D-04
d= 0,ls=0.0,diis 3 -996.6908215803 -5.89D-05 5.39D-05 6.73D-05 805.9
5.90D-05 6.73D-05
d= 0,ls=0.0,diis 4 -996.6908468318 -2.53D-05 3.08D-05 1.11D-05 808.7
2.24D-05 9.79D-06
d= 0,ls=0.0,diis 5 -996.6908509447 -4.11D-06 1.15D-05 2.60D-06 811.6
8.90D-06 2.52D-06
d= 0,ls=0.0,diis 6 -996.6908523360 -1.39D-06 3.03D-06 6.93D-08 814.4
2.08D-06 5.95D-08
d= 0,ls=0.0,diis 7 -996.6908523649 -2.88D-08 1.02D-06 9.09D-09 817.3
1.22D-06 9.51D-09
Total DFT energy = -996.690852364868
One electron energy = -1711.669584760175
Coulomb energy = 611.718485237593
Exchange-Corr. energy = -67.124511182959
Nuclear repulsion energy = 170.333670465016
COSMO energy = 0.051087875658
Numeric. integr. density = 46.999998197612
Total iterative time = 24.9s
COSMO solvation results
-----------------------
gas phase energy = -996.686349019241
sol phase energy = -996.690852364868
(electrostatic) solvation energy = 0.004503345627 ( 2.83 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007451D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653731 3 Cl s 55 0.411801 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007136D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653731 5 Cl s 100 0.411801 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.974955D+00
MO Center= 6.1D-01, -8.9D-01, -6.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562955 2 C s 29 0.462429 2 C s
14 -0.036595 1 C s 41 0.030730 2 C s
Vector 4 Occ=1.000000D+00 E=-9.955864D+00
MO Center= -5.6D-01, -9.1D-01, 5.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563254 1 C s 2 0.462107 1 C s
Vector 5 Occ=1.000000D+00 E=-9.236757D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.609824 3 Cl s 57 0.496368 3 Cl s
56 -0.326386 3 Cl s 55 -0.121767 3 Cl s
59 0.063183 3 Cl s 76 0.051792 3 Cl s
14 -0.040923 1 C s 60 -0.029971 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.206042D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.609980 5 Cl s 102 0.496281 5 Cl s
101 -0.326376 5 Cl s 100 -0.121765 5 Cl s
104 0.063070 5 Cl s 121 0.040194 5 Cl s
105 -0.030018 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.063500D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.908358 3 Cl py 61 0.621610 3 Cl px
63 -0.552764 3 Cl pz 65 0.245062 3 Cl py
64 0.167707 3 Cl px 66 -0.149131 3 Cl pz
68 0.040320 3 Cl py 67 0.027562 3 Cl px
Vector 8 Occ=1.000000D+00 E=-7.053522D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.921003 3 Cl px 62 -0.780263 3 Cl py
64 0.248401 3 Cl px 63 -0.246473 3 Cl pz
65 -0.210438 3 Cl py 66 -0.066477 3 Cl pz
67 0.040573 3 Cl px 68 -0.034392 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.051834D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.073054 3 Cl pz 61 0.531962 3 Cl px
62 0.288953 3 Cl py 66 0.289396 3 Cl pz
64 0.143467 3 Cl px 65 0.077929 3 Cl py
69 0.047207 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.033573D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.958118 5 Cl py 106 -0.763891 5 Cl px
110 0.258489 5 Cl py 109 -0.206089 5 Cl px
108 0.124422 5 Cl pz 113 0.042619 5 Cl py
112 -0.033975 5 Cl px 111 0.033568 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.021686D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.073939 5 Cl pz 106 0.532263 5 Cl px
111 0.289637 5 Cl pz 107 0.284901 5 Cl py
109 0.143549 5 Cl px 110 0.076837 5 Cl py
114 0.047317 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.021049D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.806655 5 Cl px 107 0.719839 5 Cl py
108 -0.590755 5 Cl pz 109 0.217552 5 Cl px
110 0.194137 5 Cl py 111 -0.159324 5 Cl pz
112 0.035506 5 Cl px 113 0.031697 5 Cl py
114 -0.026006 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.499244D-01
MO Center= 9.4D-01, -1.4D-01, -4.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.484368 3 Cl s 60 0.434747 3 Cl s
58 -0.319079 3 Cl s 14 0.288279 1 C s
33 0.252971 2 C s 76 -0.207114 3 Cl s
57 -0.171866 3 Cl s 104 0.149459 5 Cl s
6 0.142346 1 C s 105 0.134453 5 Cl s
Vector 14 Occ=1.000000D+00 E=-8.039344D-01
MO Center= -8.7D-01, 9.3D-02, 4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.489292 5 Cl s 105 0.456537 5 Cl s
103 -0.324771 5 Cl s 59 -0.247768 3 Cl s
60 -0.215564 3 Cl s 6 0.211229 1 C s
102 -0.175988 5 Cl s 58 0.161272 3 Cl s
121 -0.142148 5 Cl s 41 0.133707 2 C s
Vector 15 Occ=1.000000D+00 E=-6.833596D-01
MO Center= -1.8D-01, -5.3D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.306818 1 C s 104 -0.305600 5 Cl s
105 -0.303216 5 Cl s 33 0.300715 2 C s
59 -0.225459 3 Cl s 60 -0.218546 3 Cl s
103 0.198041 5 Cl s 10 0.172618 1 C s
37 0.170848 2 C s 58 0.143934 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.217226D-01
MO Center= 2.7D-01, -3.7D-01, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.276558 3 Cl s 33 0.268355 2 C s
41 -0.247395 2 C s 37 0.233088 2 C s
6 -0.222917 1 C s 59 -0.223540 3 Cl s
14 0.212351 1 C s 10 -0.191356 1 C s
71 -0.176600 3 Cl py 105 0.161793 5 Cl s
Vector 17 Occ=1.000000D+00 E=-4.484788D-01
MO Center= 1.5D-01, -3.4D-01, 1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.249591 3 Cl py 7 0.196427 1 C px
34 -0.196270 2 C px 116 0.189034 5 Cl py
62 -0.164904 3 Cl py 60 0.158121 3 Cl s
3 0.140733 1 C px 30 -0.134201 2 C px
91 -0.128744 4 H s 72 -0.125177 3 Cl pz
Vector 18 Occ=1.000000D+00 E=-4.340323D-01
MO Center= -7.4D-01, -3.7D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.299191 2 C s 14 -0.252818 1 C s
115 0.248670 5 Cl px 8 0.231039 1 C py
116 -0.202306 5 Cl py 105 -0.177933 5 Cl s
37 -0.170086 2 C s 106 -0.161570 5 Cl px
4 0.155732 1 C py 91 -0.141692 4 H s
Vector 19 Occ=1.000000D+00 E=-3.729396D-01
MO Center= 6.3D-01, -2.3D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.336313 3 Cl pz 63 -0.207459 3 Cl pz
36 0.187037 2 C pz 70 0.167982 3 Cl px
75 0.168726 3 Cl pz 117 0.156884 5 Cl pz
69 0.152356 3 Cl pz 9 0.136363 1 C pz
32 0.116546 2 C pz 40 0.114212 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.490626D-01
MO Center= 1.0D+00, -1.2D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.429887 1 C s 41 -0.411753 2 C s
70 0.390407 3 Cl px 71 -0.261790 3 Cl py
61 -0.244286 3 Cl px 73 0.211137 3 Cl px
67 0.182989 3 Cl px 37 0.178396 2 C s
62 0.159254 3 Cl py 74 -0.153057 3 Cl py
Vector 21 Occ=1.000000D+00 E=-3.256622D-01
MO Center= -5.8D-01, 2.3D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.383967 5 Cl pz 72 -0.271720 3 Cl pz
108 -0.236909 5 Cl pz 120 0.226576 5 Cl pz
115 0.192010 5 Cl px 114 0.174842 5 Cl pz
63 0.168092 3 Cl pz 75 -0.157299 3 Cl pz
70 -0.134767 3 Cl px 69 -0.126307 3 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.935105D-01
MO Center= -1.5D+00, 3.4D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.436768 1 C s 41 -0.433544 2 C s
115 0.349705 5 Cl px 116 0.335939 5 Cl py
117 -0.265053 5 Cl pz 118 0.233303 5 Cl px
119 0.216763 5 Cl py 106 -0.214804 5 Cl px
107 -0.209460 5 Cl py 120 -0.174987 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.406552D-01
MO Center= -4.8D-02, -3.0D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.266617 5 Cl pz 72 0.249237 3 Cl pz
36 -0.208703 2 C pz 9 -0.194592 1 C pz
120 0.192527 5 Cl pz 75 0.180936 3 Cl pz
40 -0.178474 2 C pz 13 -0.162436 1 C pz
108 -0.161007 5 Cl pz 63 -0.149468 3 Cl pz
Vector 24 Occ=1.000000D+00 E=-2.290517D-01
MO Center= 7.0D-01, -5.9D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.307211 3 Cl py 37 -0.304855 2 C s
35 0.283859 2 C py 39 0.252862 2 C py
74 -0.228724 3 Cl py 31 0.184624 2 C py
62 0.185026 3 Cl py 41 -0.183586 2 C s
33 -0.171242 2 C s 34 -0.168377 2 C px
Vector 25 Occ=0.000000D+00 E=-5.568593D-02
MO Center= 1.1D-02, -6.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.437637 1 C pz 44 -0.423843 2 C pz
40 -0.403586 2 C pz 13 0.401282 1 C pz
36 -0.271341 2 C pz 9 0.264697 1 C pz
15 0.216721 1 C px 42 -0.209662 2 C px
38 -0.200960 2 C px 11 0.199477 1 C px
Vector 26 Occ=0.000000D+00 E=-3.714679D-02
MO Center= 1.5D-01, 2.1D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.734452 2 C s 76 -1.580188 3 Cl s
121 -1.259789 5 Cl s 14 1.213845 1 C s
16 0.555191 1 C py 37 0.509188 2 C s
78 0.492521 3 Cl py 42 0.473820 2 C px
123 0.470750 5 Cl py 77 0.380548 3 Cl px
Vector 27 Occ=0.000000D+00 E=-9.967282D-03
MO Center= -7.0D-01, -1.5D+00, 7.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.467124 4 H s 41 -0.976100 2 C s
15 0.917725 1 C px 16 0.868946 1 C py
76 -0.806741 3 Cl s 10 -0.786956 1 C s
42 0.715515 2 C px 17 -0.693182 1 C pz
92 0.402468 4 H s 44 -0.369228 2 C pz
Vector 28 Occ=0.000000D+00 E= 3.682836D-03
MO Center= -5.6D-02, 2.7D-01, -4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.120031 1 C s 41 -7.124498 2 C s
121 -2.993106 5 Cl s 16 2.194737 1 C py
76 1.983171 3 Cl s 43 -1.361759 2 C py
42 1.298873 2 C px 123 1.032434 5 Cl py
17 -0.912979 1 C pz 93 0.881806 4 H s
Vector 29 Occ=0.000000D+00 E= 2.199882D-02
MO Center= 5.9D-01, -2.1D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.875853 1 C s 76 -4.652614 3 Cl s
42 3.286112 2 C px 16 -2.612869 1 C py
43 2.506265 2 C py 121 2.507739 5 Cl s
44 -2.313851 2 C pz 93 -2.125483 4 H s
15 1.692312 1 C px 78 1.283579 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.048059D-02
MO Center= -1.6D-02, -6.7D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.310633 2 C s 14 -5.871257 1 C s
15 -2.975369 1 C px 42 -1.951383 2 C px
17 1.596912 1 C pz 93 -1.449262 4 H s
76 -0.961543 3 Cl s 43 0.903280 2 C py
123 0.752411 5 Cl py 44 0.734354 2 C pz
Vector 31 Occ=0.000000D+00 E= 4.431316D-02
MO Center= 4.0D-02, -2.1D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.468743 3 Cl pz 124 0.445497 5 Cl pz
17 0.277085 1 C pz 44 0.254894 2 C pz
75 -0.253082 3 Cl pz 120 -0.243130 5 Cl pz
77 0.237795 3 Cl px 122 0.223343 5 Cl px
13 -0.150272 1 C pz 15 0.134158 1 C px
Vector 32 Occ=0.000000D+00 E= 7.087784D-02
MO Center= -7.0D-02, 4.5D-02, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.834868 2 C s 76 -1.017973 3 Cl s
77 0.985298 3 Cl px 122 -0.874139 5 Cl px
121 -0.837024 5 Cl s 16 0.817225 1 C py
43 0.820824 2 C py 78 -0.738455 3 Cl py
14 -0.710534 1 C s 42 -0.604811 2 C px
Vector 33 Occ=0.000000D+00 E= 7.611608D-02
MO Center= -7.1D-02, 9.0D-02, 6.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.895221 5 Cl pz 79 0.849927 3 Cl pz
17 -0.448683 1 C pz 44 0.449636 2 C pz
122 -0.439583 5 Cl px 77 0.421100 3 Cl px
120 0.355755 5 Cl pz 75 -0.338918 3 Cl pz
123 -0.245472 5 Cl py 42 0.240760 2 C px
Vector 34 Occ=0.000000D+00 E= 7.644899D-02
MO Center= -1.5D-01, 8.3D-02, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.488577 1 C s 76 -2.981619 3 Cl s
43 1.874020 2 C py 93 -1.528192 4 H s
41 1.401726 2 C s 16 -1.203400 1 C py
92 -0.892955 4 H s 44 -0.870317 2 C pz
42 0.716628 2 C px 122 0.593037 5 Cl px
Vector 35 Occ=0.000000D+00 E= 8.345828D-02
MO Center= -3.4D-01, -3.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -10.318179 2 C s 14 9.640168 1 C s
76 4.329930 3 Cl s 43 -3.166865 2 C py
16 1.932109 1 C py 93 -1.644422 4 H s
121 -1.627325 5 Cl s 123 1.191040 5 Cl py
10 -1.153471 1 C s 78 -1.126500 3 Cl py
Vector 36 Occ=0.000000D+00 E= 8.739300D-02
MO Center= -8.7D-02, -4.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.188966 5 Cl pz 79 1.092097 3 Cl pz
17 -1.003264 1 C pz 44 -0.808558 2 C pz
122 0.592228 5 Cl px 77 0.541259 3 Cl px
15 -0.480640 1 C px 42 -0.377355 2 C px
123 0.315126 5 Cl py 120 -0.303621 5 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.002904D-01
MO Center= -1.4D-01, -7.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.483533 1 C s 41 -10.840137 2 C s
15 4.811671 1 C px 121 -3.352203 5 Cl s
17 -3.181617 1 C pz 16 2.900290 1 C py
93 2.826771 4 H s 122 -1.664829 5 Cl px
76 -1.367664 3 Cl s 42 1.089564 2 C px
Vector 38 Occ=0.000000D+00 E= 1.083363D-01
MO Center= -1.9D-01, 3.3D-02, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.175465 1 C s 41 -5.426691 2 C s
42 3.303806 2 C px 121 3.142700 5 Cl s
15 2.907951 1 C px 93 -2.077781 4 H s
16 -1.822070 1 C py 44 -1.751370 2 C pz
123 -1.690810 5 Cl py 78 1.616676 3 Cl py
Vector 39 Occ=0.000000D+00 E= 1.150924D-01
MO Center= -1.5D-01, -1.3D+00, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.965133 2 C s 14 -11.163668 1 C s
16 -8.468812 1 C py 43 6.284954 2 C py
121 6.198647 5 Cl s 76 -5.376894 3 Cl s
93 -4.796869 4 H s 17 2.651165 1 C pz
42 -2.028395 2 C px 77 0.980532 3 Cl px
Vector 40 Occ=0.000000D+00 E= 1.319001D-01
MO Center= 1.3D-01, -7.2D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.804963 2 C pz 17 3.496905 1 C pz
42 -1.890988 2 C px 79 1.808269 3 Cl pz
15 1.738623 1 C px 124 -1.390486 5 Cl pz
43 -1.005840 2 C py 16 0.913295 1 C py
77 0.903775 3 Cl px 122 -0.693334 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.381518D-01
MO Center= -5.3D-01, -1.4D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.774343 2 C s 93 -7.347866 4 H s
14 -6.559151 1 C s 15 -6.142160 1 C px
17 3.959004 1 C pz 42 -3.363726 2 C px
16 -3.299431 1 C py 44 1.865345 2 C pz
92 -1.389816 4 H s 122 1.042856 5 Cl px
Vector 42 Occ=0.000000D+00 E= 1.539371D-01
MO Center= 2.0D-01, -5.0D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.958091 1 C s 76 -14.555392 3 Cl s
42 9.812519 2 C px 121 -7.278575 5 Cl s
44 -6.260952 2 C pz 43 5.107554 2 C py
41 -4.016342 2 C s 78 3.080682 3 Cl py
123 2.461759 5 Cl py 93 -2.102964 4 H s
Vector 43 Occ=0.000000D+00 E= 1.675158D-01
MO Center= 1.8D-03, -1.3D+00, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.810458 2 C s 14 67.170193 1 C s
42 17.521162 2 C px 15 16.997649 1 C px
44 -9.031904 2 C pz 17 -8.423277 1 C pz
77 -1.876035 3 Cl px 122 -1.156053 5 Cl px
43 0.969964 2 C py 79 0.839521 3 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.109271D-01
MO Center= 1.3D-01, -1.2D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 29.777672 3 Cl s 121 -21.982346 5 Cl s
41 -16.583788 2 C s 43 -14.633779 2 C py
16 14.021069 1 C py 42 -9.435367 2 C px
44 8.630599 2 C pz 14 8.377578 1 C s
15 -8.113448 1 C px 123 4.834945 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.255182D-01
MO Center= -4.5D-01, -1.1D+00, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -26.461831 2 C s 14 25.145199 1 C s
121 12.149798 5 Cl s 16 -11.728513 1 C py
42 9.062003 2 C px 15 8.642234 1 C px
44 -6.007307 2 C pz 43 5.471868 2 C py
93 -5.311449 4 H s 92 -4.680423 4 H s
Vector 46 Occ=0.000000D+00 E= 2.721725D-01
MO Center= 4.1D-02, -3.3D-01, 6.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -35.224192 2 C s 14 34.305697 1 C s
15 8.996562 1 C px 42 8.571160 2 C px
17 -5.786371 1 C pz 10 -5.412167 1 C s
16 4.776939 1 C py 37 4.366865 2 C s
121 -4.284452 5 Cl s 44 -3.777540 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.285412D-01
MO Center= 4.7D-02, 9.7D-03, -2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.309352 3 Cl d 0 88 0.285983 3 Cl d 1
14 -0.275512 1 C s 133 -0.270226 5 Cl d 1
51 0.216656 2 C d -1 41 0.211497 2 C s
134 0.208444 5 Cl d 2 131 -0.204912 5 Cl d -1
75 -0.200769 3 Cl pz 89 -0.201536 3 Cl d 2
Vector 48 Occ=0.000000D+00 E= 3.337725D-01
MO Center= 1.0D-01, -2.2D-01, 8.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.757010 1 C s 76 -4.951207 3 Cl s
16 -4.739752 1 C py 42 4.646568 2 C px
93 -3.605676 4 H s 41 -3.278766 2 C s
43 3.200896 2 C py 44 -3.183277 2 C pz
92 -2.432958 4 H s 121 1.471063 5 Cl s
Vector 49 Occ=0.000000D+00 E= 3.532073D-01
MO Center= 6.6D-01, 2.1D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.524353 3 Cl d -1 79 -0.445585 3 Cl pz
75 0.408137 3 Cl pz 124 -0.342462 5 Cl pz
120 0.337259 5 Cl pz 44 0.308112 2 C pz
131 0.283288 5 Cl d -1 89 -0.246554 3 Cl d 2
77 -0.228380 3 Cl px 88 0.229058 3 Cl d 1
Vector 50 Occ=0.000000D+00 E= 3.586231D-01
MO Center= 5.1D-03, 2.7D-01, -7.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.790279 2 C s 14 -2.691663 1 C s
76 -1.851720 3 Cl s 16 -1.482659 1 C py
43 1.469691 2 C py 77 1.315881 3 Cl px
121 1.272778 5 Cl s 118 1.223723 5 Cl px
42 -1.192957 2 C px 73 -0.955507 3 Cl px
Vector 51 Occ=0.000000D+00 E= 3.751538D-01
MO Center= 3.5D-01, 3.9D-01, -2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.716705 3 Cl s 41 3.567699 2 C s
14 -1.683321 1 C s 43 1.611328 2 C py
74 1.267948 3 Cl py 92 1.266152 4 H s
119 1.164613 5 Cl py 123 -0.959147 5 Cl py
93 0.907685 4 H s 15 0.755498 1 C px
Vector 52 Occ=0.000000D+00 E= 3.820732D-01
MO Center= -1.9D-01, 2.3D-01, 3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.690624 3 Cl pz 79 -0.551929 3 Cl pz
132 -0.432285 5 Cl d 0 73 0.338979 3 Cl px
120 -0.332320 5 Cl pz 133 -0.320631 5 Cl d 1
87 -0.293766 3 Cl d 0 88 -0.283932 3 Cl d 1
77 -0.272246 3 Cl px 124 0.268307 5 Cl pz
Vector 53 Occ=0.000000D+00 E= 3.843121D-01
MO Center= -6.9D-02, 1.4D-01, -4.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.862514 1 C s 41 -7.805109 2 C s
76 4.135924 3 Cl s 121 -3.803211 5 Cl s
43 -2.450141 2 C py 16 2.383053 1 C py
37 1.772565 2 C s 11 -1.236864 1 C px
78 -1.123288 3 Cl py 10 -1.023986 1 C s
Vector 54 Occ=0.000000D+00 E= 3.965131D-01
MO Center= -3.2D-01, 4.0D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -0.932689 3 Cl pz 75 0.923802 3 Cl pz
44 0.851822 2 C pz 17 -0.802424 1 C pz
124 0.697165 5 Cl pz 120 -0.619999 5 Cl pz
77 -0.466387 3 Cl px 73 0.460913 3 Cl px
42 0.436330 2 C px 131 -0.412590 5 Cl d -1
Vector 55 Occ=0.000000D+00 E= 4.046255D-01
MO Center= -4.6D-01, 4.4D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.816074 3 Cl s 10 3.402778 1 C s
121 -2.723691 5 Cl s 37 -2.469211 2 C s
43 -2.150481 2 C py 119 2.087689 5 Cl py
42 -1.846860 2 C px 15 -1.813065 1 C px
92 -1.638312 4 H s 44 1.500602 2 C pz
Vector 56 Occ=0.000000D+00 E= 4.143620D-01
MO Center= -3.0D-01, 3.4D-01, 5.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.444311 5 Cl pz 75 1.088798 3 Cl pz
124 -0.944375 5 Cl pz 118 0.692288 5 Cl px
117 -0.669663 5 Cl pz 79 -0.590867 3 Cl pz
73 0.566139 3 Cl px 72 -0.532973 3 Cl pz
122 -0.458691 5 Cl px 119 0.380424 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.168279D-01
MO Center= -2.7D-01, -7.8D-02, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.289001 2 C s 73 1.207243 3 Cl px
118 -1.195665 5 Cl px 11 -0.746222 1 C px
92 -0.676900 4 H s 120 0.638883 5 Cl pz
10 -0.613389 1 C s 39 0.593720 2 C py
76 -0.589302 3 Cl s 75 -0.546452 3 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.537239D-01
MO Center= 9.3D-02, -2.6D-01, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.981523 2 C s 76 -6.119558 3 Cl s
14 -5.440151 1 C s 16 -4.272424 1 C py
43 3.082539 2 C py 93 -2.591222 4 H s
37 2.271754 2 C s 121 2.110458 5 Cl s
17 2.034572 1 C pz 74 1.855616 3 Cl py
Vector 59 Occ=0.000000D+00 E= 4.612274D-01
MO Center= -2.8D-02, 9.6D-02, -1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.210110 5 Cl pz 75 -1.062742 3 Cl pz
124 -0.795832 5 Cl pz 118 0.605767 5 Cl px
79 0.601248 3 Cl pz 117 -0.552957 5 Cl pz
73 -0.536312 3 Cl px 72 0.492087 3 Cl pz
122 -0.400098 5 Cl px 119 0.321714 5 Cl py
Vector 60 Occ=0.000000D+00 E= 4.813580D-01
MO Center= -5.3D-02, 1.4D-01, -9.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.951075 1 C s 76 -6.317574 3 Cl s
42 4.608219 2 C px 41 -4.478047 2 C s
16 -3.821276 1 C py 121 3.354403 5 Cl s
44 -3.034333 2 C pz 15 2.949169 1 C px
43 2.725927 2 C py 93 -2.195123 4 H s
Vector 61 Occ=0.000000D+00 E= 4.951627D-01
MO Center= -1.0D-01, -1.1D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.993090 1 C pz 17 -0.759000 1 C pz
75 -0.631806 3 Cl pz 40 0.586723 2 C pz
79 0.550566 3 Cl pz 9 -0.534356 1 C pz
11 0.496728 1 C px 124 0.496664 5 Cl pz
15 -0.380814 1 C px 120 -0.364866 5 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.072623D-01
MO Center= -4.2D-01, -1.2D+00, 5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.783273 1 C s 16 -7.898814 1 C py
121 7.426577 5 Cl s 41 -6.670335 2 C s
76 -6.420189 3 Cl s 43 5.528852 2 C py
92 -5.030410 4 H s 42 4.771820 2 C px
44 -3.871093 2 C pz 15 3.644013 1 C px
Vector 63 Occ=0.000000D+00 E= 5.423761D-01
MO Center= 5.7D-01, -1.1D+00, 2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.690223 1 C s 41 -13.514671 2 C s
10 4.274240 1 C s 42 4.294442 2 C px
15 4.049985 1 C px 38 3.930165 2 C px
76 -3.869743 3 Cl s 92 2.960426 4 H s
17 -2.743815 1 C pz 16 2.660525 1 C py
Vector 64 Occ=0.000000D+00 E= 5.690864D-01
MO Center= 5.7D-02, -4.8D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.911499 3 Cl s 41 -8.944841 2 C s
121 -8.936185 5 Cl s 16 5.448433 1 C py
43 -4.630831 2 C py 11 -4.444780 1 C px
10 -4.241580 1 C s 14 4.094597 1 C s
38 -3.505100 2 C px 37 3.483120 2 C s
Vector 65 Occ=0.000000D+00 E= 5.750603D-01
MO Center= 1.7D-01, -1.1D+00, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.814849 2 C pz 44 -1.791182 2 C pz
17 1.420915 1 C pz 13 -1.095539 1 C pz
79 0.959010 3 Cl pz 38 0.920069 2 C px
42 -0.897044 2 C px 75 -0.890021 3 Cl pz
15 0.699486 1 C px 36 -0.584720 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.959311D-01
MO Center= -5.5D-01, -1.2D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.519550 4 H s 76 3.264080 3 Cl s
37 -3.054092 2 C s 10 -2.928889 1 C s
42 -2.839281 2 C px 14 -2.616550 1 C s
41 2.477772 2 C s 12 2.169675 1 C py
16 2.106438 1 C py 43 -2.103905 2 C py
Vector 67 Occ=0.000000D+00 E= 6.314703D-01
MO Center= -1.6D-01, -5.6D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.337144 1 C pz 17 -0.830889 1 C pz
120 -0.770650 5 Cl pz 11 0.728710 1 C px
44 0.596732 2 C pz 40 -0.573107 2 C pz
124 0.553928 5 Cl pz 15 -0.458929 1 C px
51 0.430321 2 C d -1 9 -0.427496 1 C pz
Vector 68 Occ=0.000000D+00 E= 6.354502D-01
MO Center= 1.4D-01, -2.7D-01, -6.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.556458 2 C s 14 -5.991714 1 C s
76 -4.855788 3 Cl s 10 3.659421 1 C s
121 2.514628 5 Cl s 38 2.457394 2 C px
37 -2.049865 2 C s 43 1.940347 2 C py
16 -1.909096 1 C py 40 -1.491444 2 C pz
Vector 69 Occ=0.000000D+00 E= 6.878500D-01
MO Center= -8.3D-01, -3.2D-01, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.487190 5 Cl s 16 -5.573765 1 C py
41 -5.016248 2 C s 15 4.354224 1 C px
76 -4.020259 3 Cl s 43 3.407521 2 C py
42 2.887724 2 C px 44 -2.360570 2 C pz
92 -2.317627 4 H s 37 2.166043 2 C s
Vector 70 Occ=0.000000D+00 E= 7.289443D-01
MO Center= 4.4D-02, -5.7D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.881759 2 C s 14 -11.606862 1 C s
76 -9.610756 3 Cl s 121 4.174474 5 Cl s
43 3.600924 2 C py 10 2.677959 1 C s
12 -2.425306 1 C py 91 -2.128781 4 H s
16 -1.859404 1 C py 77 1.525883 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.527070D-01
MO Center= 2.3D-01, -5.3D-01, 2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.654797 1 C s 41 -15.552649 2 C s
10 -9.598952 1 C s 37 9.211635 2 C s
42 6.953287 2 C px 76 -5.482104 3 Cl s
15 5.134436 1 C px 38 -4.838376 2 C px
44 -4.119305 2 C pz 11 -3.668067 1 C px
Vector 72 Occ=0.000000D+00 E= 7.796150D-01
MO Center= 7.5D-02, -6.0D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -20.905372 2 C s 14 19.381400 1 C s
10 -8.774776 1 C s 37 6.657468 2 C s
15 6.423148 1 C px 42 5.792930 2 C px
44 -3.215870 2 C pz 121 3.117393 5 Cl s
17 -2.933938 1 C pz 38 -2.928499 2 C px
Vector 73 Occ=0.000000D+00 E= 8.294308D-01
MO Center= -1.8D-01, -6.5D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.308225 1 C s 41 -15.432918 2 C s
37 9.381786 2 C s 10 -6.661169 1 C s
42 4.034904 2 C px 15 3.545162 1 C px
11 -3.474850 1 C px 121 -3.234601 5 Cl s
16 2.718945 1 C py 17 -2.512360 1 C pz
Vector 74 Occ=0.000000D+00 E= 8.478394D-01
MO Center= 1.7D-01, -7.9D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.126814 2 C pz 75 -0.741268 3 Cl pz
13 -0.690942 1 C pz 99 0.559158 4 H pz
38 0.514761 2 C px 44 -0.488666 2 C pz
87 -0.446950 3 Cl d 0 79 0.428726 3 Cl pz
11 -0.423422 1 C px 24 0.423246 1 C d -1
Vector 75 Occ=0.000000D+00 E= 8.838727D-01
MO Center= -5.8D-01, -8.6D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.409938 1 C pz 40 -0.820606 2 C pz
99 -0.763640 4 H pz 11 0.712992 1 C px
120 -0.629422 5 Cl pz 17 -0.451194 1 C pz
53 -0.440453 2 C d 1 131 0.416122 5 Cl d -1
38 -0.404803 2 C px 97 -0.382727 4 H px
Vector 76 Occ=0.000000D+00 E= 9.836940D-01
MO Center= -6.4D-01, -5.6D-01, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.013009 5 Cl s 76 -2.815269 3 Cl s
16 -1.904215 1 C py 11 1.879574 1 C px
37 -1.870724 2 C s 14 -1.620912 1 C s
12 -1.446299 1 C py 15 1.421288 1 C px
42 1.422646 2 C px 104 1.392307 5 Cl s
Vector 77 Occ=0.000000D+00 E= 1.075605D+00
MO Center= 1.1D+00, -6.0D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.810204 3 Cl s 60 -4.910221 3 Cl s
37 4.230753 2 C s 14 -4.037723 1 C s
43 -2.934003 2 C py 42 -2.817125 2 C px
41 -2.786844 2 C s 59 2.557030 3 Cl s
16 2.461073 1 C py 44 2.192710 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.133067D+00
MO Center= -1.1D+00, -2.5D-01, 6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.538615 2 C s 11 -5.372479 1 C px
105 -4.872999 5 Cl s 41 -4.504206 2 C s
121 4.157492 5 Cl s 10 -3.793679 1 C s
15 2.674046 1 C px 12 2.195242 1 C py
38 -2.157521 2 C px 13 2.124111 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.136890D+00
MO Center= -4.1D-01, -9.8D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.305863 1 C d 0 99 -1.068863 4 H pz
40 1.007975 2 C pz 24 -0.824190 1 C d -1
23 -0.799091 1 C d -2 53 0.618165 2 C d 1
51 0.558539 2 C d -1 26 0.545922 1 C d 1
54 -0.514779 2 C d 2 97 -0.506727 4 H px
Vector 80 Occ=0.000000D+00 E= 1.194917D+00
MO Center= 3.5D-01, -8.0D-01, 3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.862075 1 C s 14 -9.712036 1 C s
37 -7.653425 2 C s 41 6.768118 2 C s
38 6.440152 2 C px 11 4.711000 1 C px
60 -4.068063 3 Cl s 40 -3.508914 2 C pz
42 -2.903626 2 C px 13 -2.545080 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.205009D+00
MO Center= 1.4D-01, -8.1D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.353334 2 C d 0 26 0.898999 1 C d 1
13 -0.893225 1 C pz 53 0.869167 2 C d 1
40 0.778002 2 C pz 24 0.740766 1 C d -1
27 -0.715579 1 C d 2 25 0.678925 1 C d 0
50 -0.655106 2 C d -2 11 -0.566442 1 C px
Vector 82 Occ=0.000000D+00 E= 1.250751D+00
MO Center= -2.4D-01, -8.0D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.448340 2 C s 14 7.535820 1 C s
10 -6.984924 1 C s 41 -5.804683 2 C s
60 -3.164304 3 Cl s 92 -3.112345 4 H s
12 -2.776287 1 C py 39 2.566567 2 C py
105 2.510833 5 Cl s 16 -2.258030 1 C py
Vector 83 Occ=0.000000D+00 E= 1.318031D+00
MO Center= -4.5D-01, -7.0D-01, 4.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.847728 5 Cl s 16 1.961372 1 C py
37 -1.963361 2 C s 14 -1.939616 1 C s
10 -1.685979 1 C s 121 -1.682974 5 Cl s
6 1.673676 1 C s 33 1.605106 2 C s
38 1.594543 2 C px 12 -1.390332 1 C py
Vector 84 Occ=0.000000D+00 E= 1.433652D+00
MO Center= -3.2D-01, -8.3D-01, 3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.368922 4 H s 41 2.555127 2 C s
11 2.237917 1 C px 37 -2.018569 2 C s
27 1.893301 1 C d 2 92 1.715344 4 H s
38 1.654265 2 C px 10 -1.463049 1 C s
121 -1.387247 5 Cl s 13 -1.299412 1 C pz
Vector 85 Occ=0.000000D+00 E= 1.447034D+00
MO Center= -4.9D-01, -1.5D+00, 6.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.744925 1 C s 41 7.150651 2 C s
14 -7.027612 1 C s 37 -6.387125 2 C s
91 -3.769978 4 H s 92 -3.272769 4 H s
121 3.207005 5 Cl s 16 -2.698972 1 C py
98 -2.348922 4 H py 38 2.330306 2 C px
Vector 86 Occ=0.000000D+00 E= 1.673776D+00
MO Center= 2.4D-01, -9.1D-01, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.531735 1 C s 41 -10.090594 2 C s
37 9.677689 2 C s 10 -5.239171 1 C s
42 3.505163 2 C px 60 -3.332962 3 Cl s
23 3.257627 1 C d -2 15 2.852694 1 C px
50 2.761199 2 C d -2 44 -2.063713 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.139836D+00
MO Center= 2.5D-01, 3.1D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.410586 3 Cl pz 69 1.298828 3 Cl pz
117 -1.150059 5 Cl pz 114 1.080025 5 Cl pz
75 0.818806 3 Cl pz 70 -0.706815 3 Cl px
67 0.650238 3 Cl px 120 0.647615 5 Cl pz
115 -0.574206 5 Cl px 112 0.538932 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.184134D+00
MO Center= 7.2D-01, 3.4D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.323921 2 C s 14 -1.676082 1 C s
37 -1.644258 2 C s 71 -1.420292 3 Cl py
10 1.274622 1 C s 70 1.212197 3 Cl px
68 1.166250 3 Cl py 67 -1.155765 3 Cl px
38 0.877628 2 C px 73 -0.814992 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.196083D+00
MO Center= -3.0D-01, 4.4D-01, 3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.452276 5 Cl pz 114 -1.310987 5 Cl pz
72 -1.208511 3 Cl pz 69 1.066607 3 Cl pz
120 -0.886291 5 Cl pz 75 0.734967 3 Cl pz
115 0.721240 5 Cl px 112 -0.651250 5 Cl px
70 -0.601828 3 Cl px 67 0.531037 3 Cl px
Vector 90 Occ=0.000000D+00 E= 2.215438D+00
MO Center= -1.9D-01, 3.7D-01, -7.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.103214 1 C s 41 -1.916569 2 C s
76 -1.358773 3 Cl s 15 1.271009 1 C px
42 1.172169 2 C px 91 -1.141182 4 H s
115 -1.080331 5 Cl px 37 1.036152 2 C s
112 0.933799 5 Cl px 121 0.899874 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.237986D+00
MO Center= 1.2D+00, 2.3D-01, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.681854 3 Cl d -1 83 0.529780 3 Cl d 1
84 -0.467998 3 Cl d 2 86 -0.456361 3 Cl d -1
88 -0.347833 3 Cl d 1 89 0.309014 3 Cl d 2
127 -0.281018 5 Cl d 0 82 0.210564 3 Cl d 0
132 0.176444 5 Cl d 0 117 -0.171939 5 Cl pz
Vector 92 Occ=0.000000D+00 E= 2.248603D+00
MO Center= 1.1D-01, 3.2D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.866658 5 Cl py 113 -0.775045 5 Cl py
14 -0.661374 1 C s 42 -0.643149 2 C px
76 0.581710 3 Cl s 119 -0.511918 5 Cl py
41 0.494529 2 C s 82 0.482379 3 Cl d 0
70 0.474767 3 Cl px 91 0.453810 4 H s
Vector 93 Occ=0.000000D+00 E= 2.268933D+00
MO Center= -1.2D+00, 4.0D-01, 4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.745349 5 Cl d 0 132 -0.494147 5 Cl d 0
125 -0.398394 5 Cl d -2 128 0.392833 5 Cl d 1
126 -0.353975 5 Cl d -1 72 0.268782 3 Cl pz
130 0.264914 5 Cl d -2 133 -0.259086 5 Cl d 1
44 -0.254403 2 C pz 40 0.239026 2 C pz
Vector 94 Occ=0.000000D+00 E= 2.295839D+00
MO Center= -5.9D-01, 3.1D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -7.004526 2 C s 14 6.465719 1 C s
15 1.514041 1 C px 42 1.395292 2 C px
37 1.085551 2 C s 71 1.006275 3 Cl py
17 -0.989007 1 C pz 16 0.860788 1 C py
116 -0.823495 5 Cl py 10 -0.808911 1 C s
Vector 95 Occ=0.000000D+00 E= 2.306518D+00
MO Center= -3.2D-01, 4.2D-01, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.982308 5 Cl s 16 -1.462371 1 C py
41 -1.428627 2 C s 115 -1.160726 5 Cl px
112 0.960126 5 Cl px 71 0.890673 3 Cl py
76 0.775172 3 Cl s 116 0.778111 5 Cl py
93 -0.720932 4 H s 118 0.672054 5 Cl px
Vector 96 Occ=0.000000D+00 E= 2.365556D+00
MO Center= 6.1D-02, 3.2D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.574345 3 Cl d 0 126 -0.532114 5 Cl d -1
87 -0.501179 3 Cl d 0 131 0.434585 5 Cl d -1
128 -0.376449 5 Cl d 1 81 -0.356269 3 Cl d -1
129 0.343335 5 Cl d 2 80 -0.336120 3 Cl d -2
86 0.313982 3 Cl d -1 133 0.306767 5 Cl d 1
Vector 97 Occ=0.000000D+00 E= 2.411816D+00
MO Center= -1.5D-01, 3.2D-01, -1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.596057 5 Cl d -1 131 -0.543962 5 Cl d -1
82 0.534708 3 Cl d 0 87 -0.523700 3 Cl d 0
128 0.369437 5 Cl d 1 129 -0.352275 5 Cl d 2
40 0.341194 2 C pz 133 -0.342256 5 Cl d 1
81 -0.333093 3 Cl d -1 86 0.329209 3 Cl d -1
Vector 98 Occ=0.000000D+00 E= 2.420471D+00
MO Center= 1.8D-01, 3.1D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.330986 3 Cl s 121 -3.790122 5 Cl s
16 2.955747 1 C py 43 -2.773892 2 C py
37 2.626932 2 C s 10 -2.567739 1 C s
41 -2.408310 2 C s 42 -1.861944 2 C px
44 1.672452 2 C pz 15 -1.228980 1 C px
Vector 99 Occ=0.000000D+00 E= 2.423297D+00
MO Center= 5.5D-01, 1.9D-01, -3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.082208 2 C s 14 -4.569101 1 C s
37 -2.451540 2 C s 76 -2.365414 3 Cl s
121 2.274020 5 Cl s 10 1.390411 1 C s
16 -1.273287 1 C py 43 1.061043 2 C py
71 -1.032213 3 Cl py 23 -0.923749 1 C d -2
Vector 100 Occ=0.000000D+00 E= 2.447140D+00
MO Center= -4.9D-01, 2.1D-01, 1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.552579 1 C s 37 -3.281039 2 C s
11 1.818351 1 C px 38 1.737863 2 C px
91 -1.300915 4 H s 76 1.046564 3 Cl s
41 -1.022901 2 C s 16 0.992305 1 C py
13 -0.916416 1 C pz 93 0.786217 4 H s
Vector 101 Occ=0.000000D+00 E= 2.547334D+00
MO Center= -4.4D-01, -3.6D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.168717 1 C s 41 -3.828250 2 C s
91 2.198180 4 H s 12 1.905356 1 C py
37 1.511582 2 C s 105 -1.505233 5 Cl s
60 -1.422707 3 Cl s 71 0.846181 3 Cl py
121 -0.814842 5 Cl s 42 0.792605 2 C px
Vector 102 Occ=0.000000D+00 E= 2.589041D+00
MO Center= 1.2D-01, -8.6D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.030898 2 C pz 9 0.880973 1 C pz
32 -0.846113 2 C pz 5 -0.731962 1 C pz
34 0.514007 2 C px 40 -0.502549 2 C pz
7 0.438903 1 C px 30 -0.422156 2 C px
3 -0.367035 1 C px 72 -0.347376 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.713356D+00
MO Center= 1.4D-01, -9.6D-01, 1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.099323 1 C s 41 -7.891770 2 C s
10 -4.890826 1 C s 91 3.809662 4 H s
60 2.035191 3 Cl s 39 -1.747683 2 C py
12 1.623406 1 C py 38 -1.628843 2 C px
42 1.494591 2 C px 40 1.283450 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.734661D+00
MO Center= -2.7D-01, -2.1D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.428575 1 C s 41 -6.967004 2 C s
10 -6.124647 1 C s 37 5.624328 2 C s
60 -3.469132 3 Cl s 105 2.954102 5 Cl s
42 2.060356 2 C px 116 -1.974383 5 Cl py
71 1.716554 3 Cl py 91 1.643383 4 H s
Vector 105 Occ=0.000000D+00 E= 2.761915D+00
MO Center= -1.1D-01, -9.1D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.244661 1 C pz 36 -1.120293 2 C pz
5 -0.859434 1 C pz 32 0.751682 2 C pz
7 0.622224 1 C px 34 -0.559827 2 C px
17 0.503418 1 C pz 13 -0.485311 1 C pz
44 -0.485573 2 C pz 40 0.456597 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.924880D+00
MO Center= -4.7D-03, -8.6D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.246471 2 C s 41 -4.839116 2 C s
14 3.592991 1 C s 10 -3.285937 1 C s
91 -1.812694 4 H s 11 -1.706289 1 C px
15 1.568977 1 C px 12 -1.561017 1 C py
60 -1.283996 3 Cl s 13 1.273911 1 C pz
Vector 107 Occ=0.000000D+00 E= 2.975662D+00
MO Center= 1.1D-01, -8.6D-01, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.480794 2 C s 14 -3.596441 1 C s
37 -2.438658 2 C s 10 2.108224 1 C s
15 -1.404780 1 C px 42 -1.141445 2 C px
60 0.982061 3 Cl s 11 0.919588 1 C px
35 -0.897093 2 C py 26 0.840645 1 C d 1
Vector 108 Occ=0.000000D+00 E= 2.975892D+00
MO Center= 8.2D-02, -9.2D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.296627 2 C s 14 -1.040605 1 C s
37 -0.716595 2 C s 10 0.618533 1 C s
21 -0.503006 1 C d 1 49 -0.481119 2 C d 2
20 -0.459987 1 C d 0 26 0.456298 1 C d 1
47 0.433408 2 C d 0 15 -0.418357 1 C px
Vector 109 Occ=0.000000D+00 E= 3.104141D+00
MO Center= -8.7D-02, -8.5D-01, 2.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.327436 2 C s 14 4.888834 1 C s
37 3.656254 2 C s 10 -2.906621 1 C s
91 1.788615 4 H s 8 1.143670 1 C py
42 1.052216 2 C px 60 -0.992755 3 Cl s
15 0.922613 1 C px 11 -0.891244 1 C px
Vector 110 Occ=0.000000D+00 E= 3.104737D+00
MO Center= 4.2D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.578684 1 C d -1 46 0.579330 2 C d -1
47 -0.448397 2 C d 0 45 0.367011 2 C d -2
24 -0.311235 1 C d -1 22 -0.307727 1 C d 2
52 0.309130 2 C d 0 21 0.302193 1 C d 1
51 -0.276455 2 C d -1 13 -0.219670 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.211462D+00
MO Center= -3.5D-01, -8.9D-01, 4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.455925 2 C s 105 -2.012204 5 Cl s
11 -1.594926 1 C px 41 -1.572614 2 C s
8 1.494198 1 C py 116 1.259316 5 Cl py
14 1.249258 1 C s 7 -1.114473 1 C px
23 -1.045533 1 C d -2 115 -0.973100 5 Cl px
Vector 112 Occ=0.000000D+00 E= 3.277253D+00
MO Center= 8.0D-02, -9.3D-01, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.155371 3 Cl s 10 -1.656694 1 C s
91 1.511398 4 H s 37 -1.230893 2 C s
8 1.212491 1 C py 14 1.068349 1 C s
41 -1.050060 2 C s 92 1.044084 4 H s
98 0.963751 4 H py 70 -0.925084 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.290511D+00
MO Center= 8.0D-02, -7.9D-01, 1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.748427 1 C s 14 -4.259764 1 C s
41 2.538780 2 C s 37 -2.421277 2 C s
91 -1.753712 4 H s 34 1.501902 2 C px
105 -1.504043 5 Cl s 38 0.986083 2 C px
42 -0.909656 2 C px 36 -0.861543 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.302480D+00
MO Center= -3.6D-02, -9.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.626014 1 C d -1 46 -0.627788 2 C d -1
19 0.618139 1 C d -1 51 0.553480 2 C d -1
40 0.345233 2 C pz 13 -0.342913 1 C pz
18 0.336997 1 C d -2 23 -0.319836 1 C d -2
50 0.318548 2 C d -2 20 -0.310245 1 C d 0
Vector 115 Occ=0.000000D+00 E= 3.362310D+00
MO Center= -4.3D-02, -8.9D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.063148 2 C s 10 -5.268930 1 C s
14 4.745007 1 C s 41 -4.300863 2 C s
38 -2.419884 2 C px 11 -1.905058 1 C px
42 1.474960 2 C px 7 -1.420500 1 C px
13 1.182903 1 C pz 40 1.053579 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.546462D+00
MO Center= 1.5D-02, -9.2D-01, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.680033 2 C pz 13 0.652826 1 C pz
52 -0.636564 2 C d 0 47 0.609641 2 C d 0
21 0.501401 1 C d 1 20 0.498374 1 C d 0
25 -0.497391 1 C d 0 53 -0.498006 2 C d 1
26 -0.489510 1 C d 1 48 0.486875 2 C d 1
Vector 117 Occ=0.000000D+00 E= 3.548395D+00
MO Center= -1.7D-01, -8.5D-01, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.102721 2 C s 14 -4.560489 1 C s
38 2.753924 2 C px 37 -2.698792 2 C s
11 2.575791 1 C px 60 -2.447822 3 Cl s
10 2.428079 1 C s 91 2.233855 4 H s
7 2.045337 1 C px 27 1.784838 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.709938D+00
MO Center= -8.1D-02, -9.4D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.469453 2 C s 14 -2.715745 1 C s
23 -1.981897 1 C d -2 121 1.783101 5 Cl s
76 -1.517431 3 Cl s 50 -1.427134 2 C d -2
37 -1.241321 2 C s 16 -1.220324 1 C py
12 -1.157503 1 C py 39 1.130750 2 C py
Vector 119 Occ=0.000000D+00 E= 3.854293D+00
MO Center= -9.1D-01, -1.7D+00, 9.0D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.020924 4 H pz 99 -0.855478 4 H pz
94 0.511101 4 H px 97 -0.428419 4 H px
13 0.354954 1 C pz 19 0.315726 1 C d -1
20 -0.305632 1 C d 0 24 -0.300090 1 C d -1
25 0.295658 1 C d 0 95 0.274205 4 H py
Vector 120 Occ=0.000000D+00 E= 3.958639D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.425661 1 C s 37 -2.961345 2 C s
11 2.553323 1 C px 38 1.890414 2 C px
121 1.215682 5 Cl s 40 -1.070560 2 C pz
97 -1.068660 4 H px 13 -1.041451 1 C pz
94 1.042085 4 H px 12 -0.880461 1 C py
Vector 121 Occ=0.000000D+00 E= 4.354625D+00
MO Center= -2.0D-01, -1.0D+00, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.618371 1 C s 7 -1.373531 1 C px
91 -1.350926 4 H s 37 -1.294099 2 C s
34 -1.280762 2 C px 60 1.114534 3 Cl s
76 -1.076936 3 Cl s 121 0.975304 5 Cl s
92 -0.900203 4 H s 105 -0.897092 5 Cl s
Vector 122 Occ=0.000000D+00 E= 4.802163D+00
MO Center= -6.4D-01, -1.4D+00, 7.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.981741 1 C s 41 1.629449 2 C s
92 -1.380207 4 H s 14 -1.330137 1 C s
16 -1.273543 1 C py 7 1.230073 1 C px
34 1.111622 2 C px 60 -1.025691 3 Cl s
8 0.962458 1 C py 121 0.966977 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.580264D+00
MO Center= 1.5D-01, 3.5D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.488732 1 C s 58 2.376940 3 Cl s
103 2.138992 5 Cl s 57 -1.987694 3 Cl s
76 -1.881719 3 Cl s 102 -1.792051 5 Cl s
59 -1.547085 3 Cl s 104 -1.394874 5 Cl s
60 1.366074 3 Cl s 121 -1.336652 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.679100D+00
MO Center= -1.8D-01, 3.6D-01, -6.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.539309 3 Cl s 103 2.398616 5 Cl s
58 -2.172459 3 Cl s 121 -2.033879 5 Cl s
102 -1.993738 5 Cl s 57 1.801407 3 Cl s
104 -1.587745 5 Cl s 14 -1.521177 1 C s
59 1.437707 3 Cl s 42 -1.358532 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316010D+01
MO Center= 1.3D-01, -8.9D-01, 1.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.689178 2 C s 28 -1.564374 2 C s
14 1.446087 1 C s 2 1.383455 1 C s
1 -1.282087 1 C s 41 -1.200952 2 C s
42 0.559233 2 C px 33 -0.533045 2 C s
91 0.529658 4 H s 37 0.464966 2 C s
Vector 126 Occ=0.000000D+00 E= 2.376918D+01
MO Center= -9.0D-02, -9.0D-01, 2.9D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.738858 1 C s 1 -1.573818 1 C s
29 -1.426134 2 C s 28 1.290348 2 C s
6 -0.680053 1 C s 33 0.545878 2 C s
10 -0.498092 1 C s 34 -0.437331 2 C px
14 -0.404208 1 C s 7 -0.380980 1 C px
Vector 127 Occ=0.000000D+00 E= 2.557824D+01
MO Center= -1.2D-01, 3.7D-01, -3.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.183598 5 Cl pz 108 2.161713 5 Cl pz
66 2.045745 3 Cl pz 63 2.025824 3 Cl pz
114 -1.531493 5 Cl pz 69 -1.438473 3 Cl pz
109 1.091303 5 Cl px 106 1.080366 5 Cl px
64 1.022450 3 Cl px 61 1.012495 3 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569099D+01
MO Center= 7.1D-01, 3.0D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -2.156919 3 Cl py 62 -2.138420 3 Cl py
64 1.987377 3 Cl px 61 1.969938 3 Cl px
68 1.534792 3 Cl py 67 -1.406299 3 Cl px
109 -1.221622 5 Cl px 106 -1.210497 5 Cl px
110 -1.076360 5 Cl py 107 -1.066675 5 Cl py
Vector 129 Occ=0.000000D+00 E= 2.569256D+01
MO Center= 9.1D-02, 3.5D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.209443 3 Cl pz 63 2.190270 3 Cl pz
111 -2.091790 5 Cl pz 108 -2.073047 5 Cl pz
69 -1.567688 3 Cl pz 114 1.480440 5 Cl pz
64 0.994882 3 Cl px 61 0.986261 3 Cl px
109 -0.962602 5 Cl px 106 -0.953987 5 Cl px
Vector 130 Occ=0.000000D+00 E= 2.584192D+01
MO Center= -7.5D-01, 4.2D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.599411 1 C s 41 -2.369262 2 C s
109 -1.891717 5 Cl px 106 -1.877416 5 Cl px
110 -1.769824 5 Cl py 107 -1.756582 5 Cl py
111 1.420770 5 Cl pz 108 1.410066 5 Cl pz
65 1.362727 3 Cl py 62 1.353015 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664230D+01
MO Center= -4.0D-01, 3.6D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.154521 5 Cl py 110 2.154200 5 Cl py
106 -1.737443 5 Cl px 109 -1.737438 5 Cl px
113 -1.651653 5 Cl py 62 1.375224 3 Cl py
65 1.374138 3 Cl py 61 1.331518 3 Cl px
64 1.330909 3 Cl px 112 1.328696 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718298D+01
MO Center= 3.6D-01, 3.0D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.923838 2 C s 14 -2.571269 1 C s
37 -2.546378 2 C s 60 1.965533 3 Cl s
10 1.944091 1 C s 61 -1.781071 3 Cl px
64 -1.771307 3 Cl px 62 -1.756091 3 Cl py
65 -1.746300 3 Cl py 107 1.685653 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148781D+02
MO Center= 1.5D-01, 3.4D-01, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.424887 3 Cl s 101 1.285265 5 Cl s
55 -1.145206 3 Cl s 57 -1.083004 3 Cl s
100 -1.033129 5 Cl s 102 -0.975871 5 Cl s
58 0.742133 3 Cl s 103 0.667388 5 Cl s
14 0.550549 1 C s 76 -0.425257 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149859D+02
MO Center= -1.8D-01, 3.7D-01, -8.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.425534 5 Cl s 56 -1.286324 3 Cl s
100 -1.145345 5 Cl s 102 -1.086385 5 Cl s
55 1.033356 3 Cl s 57 0.981344 3 Cl s
103 0.748713 5 Cl s 58 -0.677825 3 Cl s
76 0.587809 3 Cl s 121 -0.474546 5 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.007440D+02
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.653729 3 Cl s 55 0.411805 3 Cl s
Vector 2 Occ=1.000000D+00 E=-1.007130D+02
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.653730 5 Cl s 100 0.411804 5 Cl s
Vector 3 Occ=1.000000D+00 E=-9.962164D+00
MO Center= 6.1D-01, -8.9D-01, -6.6D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.562437 2 C s 29 0.461650 2 C s
1 0.033897 1 C s 14 -0.033866 1 C s
41 0.028851 2 C s 2 0.028302 1 C s
Vector 4 Occ=1.000000D+00 E=-9.956202D+00
MO Center= -5.6D-01, -9.1D-01, 5.2D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.562229 1 C s 2 0.461397 1 C s
28 -0.034125 2 C s 29 -0.027554 2 C s
Vector 5 Occ=1.000000D+00 E=-9.235719D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.610030 3 Cl s 57 0.496268 3 Cl s
56 -0.326375 3 Cl s 55 -0.121764 3 Cl s
59 0.062934 3 Cl s 76 0.051528 3 Cl s
14 -0.040628 1 C s 60 -0.029797 3 Cl s
Vector 6 Occ=1.000000D+00 E=-9.205411D+00
MO Center= -1.6D+00, 4.9D-01, 6.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.610106 5 Cl s 102 0.496222 5 Cl s
101 -0.326369 5 Cl s 100 -0.121763 5 Cl s
104 0.062919 5 Cl s 121 0.040079 5 Cl s
105 -0.029927 5 Cl s
Vector 7 Occ=1.000000D+00 E=-7.062303D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.821071 3 Cl py 61 0.715047 3 Cl px
63 -0.575958 3 Cl pz 65 0.221524 3 Cl py
64 0.192915 3 Cl px 66 -0.155391 3 Cl pz
68 0.036407 3 Cl py 67 0.031692 3 Cl px
69 -0.025532 3 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.051205D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.870654 3 Cl px 62 -0.859699 3 Cl py
64 0.234823 3 Cl px 65 -0.231870 3 Cl py
63 -0.144635 3 Cl pz 66 -0.039009 3 Cl pz
67 0.038267 3 Cl px 68 -0.037815 3 Cl py
Vector 9 Occ=1.000000D+00 E=-7.051097D+00
MO Center= 1.6D+00, 2.2D-01, -8.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.079434 3 Cl pz 61 0.498400 3 Cl px
62 0.323150 3 Cl py 66 0.291128 3 Cl pz
64 0.134421 3 Cl px 65 0.087155 3 Cl py
69 0.047463 3 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.031801D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.974908 5 Cl py 106 -0.744716 5 Cl px
110 0.263022 5 Cl py 109 -0.200920 5 Cl px
108 0.110221 5 Cl pz 113 0.043285 5 Cl py
112 -0.033058 5 Cl px 111 0.029738 5 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.021382D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.073342 5 Cl pz 106 0.533019 5 Cl px
111 0.289484 5 Cl pz 107 0.285814 5 Cl py
109 0.143757 5 Cl px 110 0.077085 5 Cl py
114 0.047280 5 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.020584D+00
MO Center= -1.6D+00, 5.0D-01, 6.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.823978 5 Cl px 107 0.696645 5 Cl py
108 -0.594691 5 Cl pz 109 0.222230 5 Cl px
110 0.187886 5 Cl py 111 -0.160390 5 Cl pz
112 0.036255 5 Cl px 113 0.030661 5 Cl py
114 -0.026169 5 Cl pz
Vector 13 Occ=1.000000D+00 E=-8.411897D-01
MO Center= 9.1D-01, -1.1D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.485747 3 Cl s 60 0.442111 3 Cl s
58 -0.320808 3 Cl s 14 0.279959 1 C s
33 0.228484 2 C s 76 -0.197002 3 Cl s
57 -0.173612 3 Cl s 104 0.162739 5 Cl s
105 0.146833 5 Cl s 6 0.142400 1 C s
Vector 14 Occ=1.000000D+00 E=-8.002448D-01
MO Center= -8.4D-01, 9.1D-02, 4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.484905 5 Cl s 105 0.451207 5 Cl s
103 -0.321868 5 Cl s 59 -0.254140 3 Cl s
60 -0.222843 3 Cl s 6 0.211184 1 C s
102 -0.174955 5 Cl s 58 0.165884 3 Cl s
41 0.148104 2 C s 121 -0.138406 5 Cl s
Vector 15 Occ=1.000000D+00 E=-6.724298D-01
MO Center= -2.6D-01, -5.5D-01, 2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.326261 1 C s 104 -0.309434 5 Cl s
105 -0.309167 5 Cl s 33 0.276378 2 C s
59 -0.201960 3 Cl s 103 0.200130 5 Cl s
60 -0.198003 3 Cl s 10 0.196027 1 C s
37 0.145109 2 C s 58 0.128973 3 Cl s
Vector 16 Occ=1.000000D+00 E=-5.125734D-01
MO Center= 2.5D-01, -3.9D-01, -1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.275742 3 Cl s 33 0.261744 2 C s
41 -0.248867 2 C s 37 0.227191 2 C s
59 -0.221810 3 Cl s 14 0.215543 1 C s
6 -0.202381 1 C s 10 -0.179864 1 C s
71 -0.163179 3 Cl py 70 -0.157752 3 Cl px
Vector 17 Occ=1.000000D+00 E=-4.410476D-01
MO Center= 1.7D-01, -2.4D-01, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.239509 3 Cl py 116 0.207912 5 Cl py
7 0.200207 1 C px 34 -0.180796 2 C px
60 0.168040 3 Cl s 62 -0.158612 3 Cl py
70 0.142730 3 Cl px 3 0.140908 1 C px
72 -0.135185 3 Cl pz 107 -0.132747 5 Cl py
Vector 18 Occ=1.000000D+00 E=-4.215802D-01
MO Center= -8.6D-01, -3.6D-01, 5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.260324 2 C s 115 0.260626 5 Cl px
8 0.244286 1 C py 14 -0.221752 1 C s
116 -0.199733 5 Cl py 105 -0.170398 5 Cl s
106 -0.168945 5 Cl px 4 0.163970 1 C py
91 -0.150073 4 H s 37 -0.145295 2 C s
Vector 19 Occ=1.000000D+00 E=-3.671847D-01
MO Center= 5.6D-01, -1.9D-01, -2.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.335971 3 Cl pz 63 -0.206893 3 Cl pz
117 0.175459 5 Cl pz 75 0.172262 3 Cl pz
36 0.167067 2 C pz 70 0.167805 3 Cl px
69 0.151895 3 Cl pz 9 0.142949 1 C pz
108 -0.107594 5 Cl pz 32 0.106270 2 C pz
Vector 20 Occ=1.000000D+00 E=-3.348116D-01
MO Center= 1.3D+00, -1.4D-02, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.515449 1 C s 41 -0.493086 2 C s
70 0.406509 3 Cl px 71 -0.309633 3 Cl py
61 -0.250464 3 Cl px 73 0.229976 3 Cl px
62 0.193298 3 Cl py 67 0.187236 3 Cl px
74 -0.184384 3 Cl py 37 0.182215 2 C s
Vector 21 Occ=1.000000D+00 E=-3.245442D-01
MO Center= -4.8D-01, 2.3D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.373980 5 Cl pz 72 -0.286378 3 Cl pz
108 -0.230897 5 Cl pz 120 0.221534 5 Cl pz
115 0.187088 5 Cl px 63 0.176937 3 Cl pz
114 0.170411 5 Cl pz 75 -0.166055 3 Cl pz
70 -0.141079 3 Cl px 69 -0.132710 3 Cl pz
Vector 22 Occ=1.000000D+00 E=-2.913086D-01
MO Center= -1.5D+00, 3.4D-01, 6.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.452584 1 C s 41 -0.444934 2 C s
115 0.352853 5 Cl px 116 0.331252 5 Cl py
117 -0.265378 5 Cl pz 118 0.236522 5 Cl px
106 -0.216935 5 Cl px 119 0.216040 5 Cl py
107 -0.206316 5 Cl py 120 -0.176410 5 Cl pz
Vector 23 Occ=1.000000D+00 E=-2.344821D-01
MO Center= -1.7D-01, -3.2D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.272650 5 Cl pz 72 0.228288 3 Cl pz
9 -0.215482 1 C pz 120 0.201745 5 Cl pz
36 -0.190171 2 C pz 13 -0.188305 1 C pz
75 0.166167 3 Cl pz 108 -0.164880 5 Cl pz
40 -0.161399 2 C pz 5 -0.140804 1 C pz
Vector 24 Occ=0.000000D+00 E=-1.627021D-01
MO Center= 5.4D-01, -7.1D-01, -8.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.373176 2 C s 76 -0.311606 3 Cl s
121 0.293776 5 Cl s 35 -0.260999 2 C py
71 0.259638 3 Cl py 39 -0.256120 2 C py
16 -0.243007 1 C py 74 0.219941 3 Cl py
42 0.189219 2 C px 41 0.185755 2 C s
Vector 25 Occ=0.000000D+00 E=-4.461084D-02
MO Center= 1.1D-01, -6.7D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.464208 1 C pz 44 -0.463398 2 C pz
40 -0.425038 2 C pz 13 0.389544 1 C pz
36 -0.276308 2 C pz 9 0.250409 1 C pz
15 0.229717 1 C px 42 -0.228292 2 C px
38 -0.211649 2 C px 11 0.193217 1 C px
Vector 26 Occ=0.000000D+00 E=-2.840615D-02
MO Center= 1.3D-01, 2.6D-01, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.713602 3 Cl s 41 1.630569 2 C s
14 1.604883 1 C s 121 -1.385342 5 Cl s
16 0.656628 1 C py 42 0.594800 2 C px
78 0.547683 3 Cl py 123 0.534512 5 Cl py
37 0.520105 2 C s 77 0.416014 3 Cl px
Vector 27 Occ=0.000000D+00 E=-5.755289D-03
MO Center= -1.0D+00, -1.5D+00, 8.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.577528 4 H s 41 -1.011896 2 C s
16 0.911447 1 C py 15 0.847266 1 C px
10 -0.745648 1 C s 17 -0.669150 1 C pz
76 -0.598585 3 Cl s 42 0.520102 2 C px
92 0.415880 4 H s 119 -0.291977 5 Cl py
Vector 28 Occ=0.000000D+00 E= 9.978882D-03
MO Center= 1.0D-02, 3.7D-01, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.343206 1 C s 41 -7.265339 2 C s
121 -2.925043 5 Cl s 16 2.061892 1 C py
76 2.009187 3 Cl s 42 1.298679 2 C px
43 -1.263403 2 C py 123 1.055919 5 Cl py
17 -0.868003 1 C pz 122 -0.870568 5 Cl px
Vector 29 Occ=0.000000D+00 E= 2.571201D-02
MO Center= 7.6D-01, -1.0D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.160915 1 C s 76 -4.520807 3 Cl s
42 3.078285 2 C px 121 2.620506 5 Cl s
16 -2.562951 1 C py 43 2.523988 2 C py
44 -2.214702 2 C pz 93 -1.924839 4 H s
15 1.649607 1 C px 78 1.221150 3 Cl py
Vector 30 Occ=0.000000D+00 E= 3.750967D-02
MO Center= 5.5D-02, -7.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.077954 2 C s 14 -8.060883 1 C s
15 -3.685304 1 C px 42 -2.674954 2 C px
17 1.912734 1 C pz 93 -1.773606 4 H s
44 1.235968 2 C pz 123 0.779042 5 Cl py
121 -0.590094 5 Cl s 119 -0.440095 5 Cl py
Vector 31 Occ=0.000000D+00 E= 4.567197D-02
MO Center= -7.9D-02, -1.6D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.491815 3 Cl pz 124 0.473095 5 Cl pz
17 0.344802 1 C pz 120 -0.259376 5 Cl pz
75 -0.247848 3 Cl pz 77 0.248943 3 Cl px
122 0.237131 5 Cl px 15 0.163556 1 C px
44 0.151322 2 C pz 13 -0.149437 1 C pz
Vector 32 Occ=0.000000D+00 E= 7.387979D-02
MO Center= -3.4D-01, 5.9D-02, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.543070 2 C s 16 1.276847 1 C py
14 -1.209900 1 C s 121 -1.054130 5 Cl s
122 -1.021119 5 Cl px 42 -0.931445 2 C px
77 0.882578 3 Cl px 78 -0.736286 3 Cl py
124 0.616659 5 Cl pz 15 -0.585970 1 C px
Vector 33 Occ=0.000000D+00 E= 7.737380D-02
MO Center= 1.9D-01, 8.9D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.964183 3 Cl pz 124 -0.798158 5 Cl pz
77 0.483429 3 Cl px 17 -0.479764 1 C pz
122 -0.401445 5 Cl px 44 0.366088 2 C pz
75 -0.364911 3 Cl pz 120 0.324110 5 Cl pz
78 0.254961 3 Cl py 15 -0.238731 1 C px
Vector 34 Occ=0.000000D+00 E= 7.866172D-02
MO Center= -1.9D-01, -1.3D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.375562 1 C s 76 -2.593290 3 Cl s
93 -1.576609 4 H s 43 1.509766 2 C py
121 -0.884566 5 Cl s 92 -0.852571 4 H s
44 -0.738023 2 C pz 41 0.676946 2 C s
42 0.662807 2 C px 16 -0.653935 1 C py
Vector 35 Occ=0.000000D+00 E= 8.988207D-02
MO Center= -3.4D-01, -1.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.544690 2 C s 14 -10.379631 1 C s
76 -3.888100 3 Cl s 43 2.706878 2 C py
17 1.544976 1 C pz 16 -1.425626 1 C py
123 -1.281281 5 Cl py 121 1.225747 5 Cl s
93 1.156025 4 H s 10 1.076741 1 C s
Vector 36 Occ=0.000000D+00 E= 8.989412D-02
MO Center= -4.1D-01, -3.9D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.309214 2 C s 14 -4.769780 1 C s
76 -1.811807 3 Cl s 124 1.289984 5 Cl pz
15 -1.102279 1 C px 43 1.078448 2 C py
16 -1.000312 1 C py 78 0.764096 3 Cl py
77 0.734020 3 Cl px 42 -0.724124 2 C px
Vector 37 Occ=0.000000D+00 E= 1.034942D-01
MO Center= -5.2D-02, -7.7D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.265702 1 C s 41 -12.135816 2 C s
15 4.875968 1 C px 121 -3.929354 5 Cl s
16 3.614197 1 C py 17 -3.405347 1 C pz
93 3.412298 4 H s 122 -1.647245 5 Cl px
42 1.204963 2 C px 76 -0.987934 3 Cl s
Vector 38 Occ=0.000000D+00 E= 1.128819D-01
MO Center= -6.0D-01, -3.0D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.261546 1 C s 41 -6.003674 2 C s
121 4.880267 5 Cl s 15 4.153140 1 C px
16 -3.922719 1 C py 42 3.588818 2 C px
93 -2.943988 4 H s 76 -2.706162 3 Cl s
44 -2.332278 2 C pz 43 2.020308 2 C py
Vector 39 Occ=0.000000D+00 E= 1.207703D-01
MO Center= 3.7D-01, -1.2D+00, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.949823 2 C s 14 -15.061277 1 C s
16 -7.412022 1 C py 43 6.137703 2 C py
76 -5.384888 3 Cl s 121 4.213194 5 Cl s
93 -4.073024 4 H s 42 -3.716965 2 C px
17 3.308558 1 C pz 15 -2.649678 1 C px
Vector 40 Occ=0.000000D+00 E= 1.362001D-01
MO Center= 3.0D-01, -7.6D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.864313 2 C pz 17 -3.433381 1 C pz
42 1.919334 2 C px 79 -1.852392 3 Cl pz
15 -1.704630 1 C px 124 1.313829 5 Cl pz
43 1.021944 2 C py 77 -0.926242 3 Cl px
16 -0.894457 1 C py 122 0.654653 5 Cl px
Vector 41 Occ=0.000000D+00 E= 1.408377D-01
MO Center= -5.6D-01, -1.4D+00, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.246936 2 C s 93 -7.391172 4 H s
15 -4.493640 1 C px 16 -3.382647 1 C py
17 3.152519 1 C pz 92 -1.461363 4 H s
42 -1.155569 2 C px 37 -0.993459 2 C s
14 0.911848 1 C s 122 0.829415 5 Cl px
Vector 42 Occ=0.000000D+00 E= 1.596285D-01
MO Center= 2.7D-01, -5.0D-01, 9.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.325621 1 C s 76 -13.832097 3 Cl s
42 10.520008 2 C px 121 -8.142749 5 Cl s
41 -8.033578 2 C s 44 -6.471694 2 C pz
43 4.572536 2 C py 78 3.056421 3 Cl py
123 2.531337 5 Cl py 122 -1.978826 5 Cl px
Vector 43 Occ=0.000000D+00 E= 1.758664D-01
MO Center= 1.7D-01, -1.4D+00, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -68.385466 2 C s 14 65.424494 1 C s
15 16.796798 1 C px 42 16.865086 2 C px
44 -8.686474 2 C pz 17 -8.383322 1 C pz
77 -1.932395 3 Cl px 76 1.450375 3 Cl s
122 -1.163512 5 Cl px 79 0.951559 3 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.134207D-01
MO Center= 1.6D-01, -1.7D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 30.146480 3 Cl s 121 -22.075584 5 Cl s
43 -14.931911 2 C py 41 -14.562891 2 C s
16 14.302959 1 C py 42 -10.173043 2 C px
44 9.079400 2 C pz 15 -8.663983 1 C px
14 5.923462 1 C s 123 4.848018 5 Cl py
Vector 45 Occ=0.000000D+00 E= 2.297227D-01
MO Center= -4.3D-01, -1.1D+00, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -27.024178 2 C s 14 26.301963 1 C s
16 -11.454429 1 C py 121 11.464631 5 Cl s
42 9.214840 2 C px 15 8.630325 1 C px
44 -6.055059 2 C pz 43 5.364867 2 C py
93 -5.289649 4 H s 92 -4.727323 4 H s
Vector 46 Occ=0.000000D+00 E= 2.841485D-01
MO Center= -2.1D-01, -3.9D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -34.253435 2 C s 14 31.789371 1 C s
15 8.746140 1 C px 42 7.487096 2 C px
17 -5.899736 1 C pz 16 5.666652 1 C py
10 -5.437827 1 C s 121 -4.678459 5 Cl s
37 4.334363 2 C s 93 3.767391 4 H s
Vector 47 Occ=0.000000D+00 E= 3.340379D-01
MO Center= -9.4D-02, 3.0D-02, 3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.300352 3 Cl d 0 133 -0.280225 5 Cl d 1
88 0.273031 3 Cl d 1 131 -0.228087 5 Cl d -1
14 -0.222964 1 C s 134 0.221830 5 Cl d 2
41 0.217010 2 C s 120 -0.205522 5 Cl pz
75 -0.203892 3 Cl pz 132 -0.200241 5 Cl d 0
Vector 48 Occ=0.000000D+00 E= 3.412691D-01
MO Center= 3.1D-01, -8.3D-02, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.344343 1 C s 41 -6.581942 2 C s
42 4.998011 2 C px 76 -4.296350 3 Cl s
16 -3.864278 1 C py 44 -3.233167 2 C pz
93 -3.048689 4 H s 43 2.729839 2 C py
92 -2.101850 4 H s 78 1.391130 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.587177D-01
MO Center= 5.5D-01, 2.3D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.510280 3 Cl d -1 79 -0.435805 3 Cl pz
75 0.414083 3 Cl pz 124 -0.346487 5 Cl pz
120 0.334052 5 Cl pz 131 0.290702 5 Cl d -1
44 0.253609 2 C pz 89 -0.240941 3 Cl d 2
88 0.224581 3 Cl d 1 77 -0.221200 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.659192D-01
MO Center= -9.6D-02, 2.8D-01, -2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.672544 2 C s 14 -5.025705 1 C s
42 -1.865595 2 C px 76 -1.555846 3 Cl s
16 -1.435901 1 C py 121 1.407054 5 Cl s
77 1.363703 3 Cl px 43 1.308141 2 C py
118 1.228638 5 Cl px 119 -1.001051 5 Cl py
Vector 51 Occ=0.000000D+00 E= 3.797349D-01
MO Center= 2.8D-01, 4.4D-01, -2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.616079 2 C s 76 -3.519155 3 Cl s
14 -1.612631 1 C s 43 1.483994 2 C py
74 1.283328 3 Cl py 119 1.206086 5 Cl py
92 1.142866 4 H s 123 -0.924092 5 Cl py
93 0.816600 4 H s 15 0.669112 1 C px
Vector 52 Occ=0.000000D+00 E= 3.843068D-01
MO Center= -1.0D-01, 2.3D-01, -1.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.646481 3 Cl pz 79 -0.491005 3 Cl pz
132 -0.426231 5 Cl d 0 73 0.317098 3 Cl px
133 -0.311181 5 Cl d 1 88 -0.309373 3 Cl d 1
120 -0.301428 5 Cl pz 87 -0.287665 3 Cl d 0
72 -0.247499 3 Cl pz 77 -0.242171 3 Cl px
Vector 53 Occ=0.000000D+00 E= 3.877718D-01
MO Center= -1.6D-01, 1.6D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -9.604701 2 C s 14 9.226292 1 C s
76 4.902203 3 Cl s 121 -4.101072 5 Cl s
43 -2.796852 2 C py 16 2.608963 1 C py
37 1.593267 2 C s 11 -1.230320 1 C px
78 -1.121106 3 Cl py 92 -1.073433 4 H s
Vector 54 Occ=0.000000D+00 E= 3.999071D-01
MO Center= -5.7D-02, 3.9D-01, -7.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.091961 3 Cl pz 79 -1.037219 3 Cl pz
44 0.838303 2 C pz 17 -0.754399 1 C pz
124 0.614746 5 Cl pz 73 0.542314 3 Cl px
77 -0.519357 3 Cl px 120 -0.511448 5 Cl pz
42 0.426814 2 C px 72 -0.422748 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 4.112611D-01
MO Center= -3.8D-01, 3.7D-01, 9.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.989353 3 Cl s 10 3.680198 1 C s
37 -2.724906 2 C s 15 -2.241052 1 C px
42 -2.233354 2 C px 119 2.006807 5 Cl py
121 -1.908298 5 Cl s 41 1.748785 2 C s
92 -1.725440 4 H s 14 -1.632467 1 C s
Vector 56 Occ=0.000000D+00 E= 4.162902D-01
MO Center= -5.3D-01, 3.7D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.543051 5 Cl pz 124 -1.028691 5 Cl pz
75 0.948842 3 Cl pz 118 0.747419 5 Cl px
117 -0.711145 5 Cl pz 122 -0.503559 5 Cl px
73 0.483000 3 Cl px 79 -0.474457 3 Cl pz
72 -0.471651 3 Cl pz 119 0.415373 5 Cl py
Vector 57 Occ=0.000000D+00 E= 4.199798D-01
MO Center= -2.6D-01, -1.1D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.291890 5 Cl px 73 -1.043522 3 Cl px
37 -0.862758 2 C s 92 0.824362 4 H s
42 0.745130 2 C px 11 0.657740 1 C px
120 -0.656544 5 Cl pz 121 0.656274 5 Cl s
122 -0.568099 5 Cl px 74 0.449369 3 Cl py
Vector 58 Occ=0.000000D+00 E= 4.609124D-01
MO Center= 1.5D-01, -2.0D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.878737 2 C s 76 -5.588454 3 Cl s
14 -3.896866 1 C s 16 -3.558977 1 C py
43 2.768543 2 C py 37 2.696255 2 C s
93 -2.115682 4 H s 74 1.912164 3 Cl py
17 1.667076 1 C pz 121 1.448868 5 Cl s
Vector 59 Occ=0.000000D+00 E= 4.639871D-01
MO Center= 1.1D-01, 8.8D-02, -8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.123087 3 Cl pz 120 -1.121549 5 Cl pz
124 0.731754 5 Cl pz 79 -0.644701 3 Cl pz
73 0.567785 3 Cl px 118 -0.564052 5 Cl px
72 -0.515415 3 Cl pz 117 0.513988 5 Cl pz
122 0.370085 5 Cl px 74 0.316133 3 Cl py
Vector 60 Occ=0.000000D+00 E= 4.908523D-01
MO Center= -4.5D-04, 1.6D-01, -4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.301475 1 C s 76 -7.695433 3 Cl s
41 -7.063749 2 C s 42 5.833386 2 C px
16 -4.391004 1 C py 15 3.927225 1 C px
44 -3.848213 2 C pz 121 3.827797 5 Cl s
43 3.476235 2 C py 37 2.331854 2 C s
Vector 61 Occ=0.000000D+00 E= 5.000223D-01
MO Center= -2.8D-01, -1.2D+00, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.141457 1 C pz 17 -0.920880 1 C pz
124 0.600239 5 Cl pz 9 -0.573118 1 C pz
11 0.570688 1 C px 75 -0.519064 3 Cl pz
120 -0.481076 5 Cl pz 15 -0.460929 1 C px
40 0.435255 2 C pz 79 0.434607 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 5.145827D-01
MO Center= -6.7D-01, -1.1D+00, 6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -8.429823 1 C py 14 8.266244 1 C s
121 8.220118 5 Cl s 76 -6.119170 3 Cl s
43 5.454547 2 C py 92 -5.378834 4 H s
42 3.945657 2 C px 93 -3.918485 4 H s
44 -3.437811 2 C pz 41 -3.342532 2 C s
Vector 63 Occ=0.000000D+00 E= 5.670684D-01
MO Center= 4.9D-01, -7.7D-01, -3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.474989 3 Cl s 14 -7.585197 1 C s
10 -6.432079 1 C s 38 -5.665054 2 C px
37 5.155504 2 C s 11 -5.034405 1 C px
42 -4.538786 2 C px 41 3.610169 2 C s
43 -3.294925 2 C py 15 -3.164722 1 C px
Vector 64 Occ=0.000000D+00 E= 5.850117D-01
MO Center= 3.5D-01, -9.9D-01, 1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.814589 2 C s 14 -6.552929 1 C s
121 5.887091 5 Cl s 76 -5.820416 3 Cl s
16 -4.126059 1 C py 43 2.677263 2 C py
40 -1.871902 2 C pz 12 -1.807262 1 C py
42 1.637432 2 C px 93 -1.585671 4 H s
Vector 65 Occ=0.000000D+00 E= 5.850707D-01
MO Center= 3.2D-01, -1.0D+00, 5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.056446 2 C s 14 -6.747790 1 C s
121 6.006559 5 Cl s 76 -5.943075 3 Cl s
16 -3.706599 1 C py 44 -2.386022 2 C pz
17 2.253012 1 C pz 12 -2.214745 1 C py
39 2.132140 2 C py 43 2.052848 2 C py
Vector 66 Occ=0.000000D+00 E= 6.000784D-01
MO Center= -6.0D-01, -1.1D+00, 6.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.075745 1 C s 14 3.299710 1 C s
76 -3.220765 3 Cl s 41 -3.180653 2 C s
92 -3.146241 4 H s 42 2.774124 2 C px
37 2.112752 2 C s 43 2.084358 2 C py
44 -1.943034 2 C pz 12 -1.859833 1 C py
Vector 67 Occ=0.000000D+00 E= 6.471212D-01
MO Center= -1.5D-01, -5.8D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.391285 1 C pz 17 -0.853434 1 C pz
120 -0.770369 5 Cl pz 40 -0.742833 2 C pz
11 0.737236 1 C px 44 0.697661 2 C pz
124 0.543574 5 Cl pz 15 -0.459376 1 C px
51 0.416310 2 C d -1 118 -0.394476 5 Cl px
Vector 68 Occ=0.000000D+00 E= 6.508412D-01
MO Center= 1.2D-01, -3.4D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.342123 2 C s 14 -5.057813 1 C s
76 -4.619709 3 Cl s 121 3.111715 5 Cl s
10 2.870722 1 C s 16 -2.379367 1 C py
38 2.160354 2 C px 43 1.982556 2 C py
40 -1.363973 2 C pz 37 -1.270853 2 C s
Vector 69 Occ=0.000000D+00 E= 6.954500D-01
MO Center= -9.1D-01, -3.0D-01, 5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 9.528216 5 Cl s 16 -5.443834 1 C py
76 -4.721192 3 Cl s 15 4.060201 1 C px
43 3.623054 2 C py 10 2.737189 1 C s
41 -2.718510 2 C s 42 2.561513 2 C px
44 -2.254159 2 C pz 92 -2.072808 4 H s
Vector 70 Occ=0.000000D+00 E= 7.380632D-01
MO Center= 1.5D-01, -5.7D-01, 7.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.218747 2 C s 14 -10.543933 1 C s
76 -9.137253 3 Cl s 121 3.233637 5 Cl s
43 3.210820 2 C py 12 -2.428882 1 C py
10 2.061617 1 C s 91 -2.017553 4 H s
77 1.498538 3 Cl px 16 -1.269774 1 C py
Vector 71 Occ=0.000000D+00 E= 7.616320D-01
MO Center= 2.5D-01, -5.1D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.517566 1 C s 41 -14.425992 2 C s
10 -8.815432 1 C s 37 8.670289 2 C s
42 6.641597 2 C px 76 -5.518404 3 Cl s
15 4.886436 1 C px 38 -4.589102 2 C px
44 -3.971926 2 C pz 11 -3.578053 1 C px
Vector 72 Occ=0.000000D+00 E= 7.991319D-01
MO Center= 6.2D-02, -6.8D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.000554 2 C s 14 -18.923228 1 C s
10 8.412308 1 C s 15 -6.447578 1 C px
37 -6.258957 2 C s 42 -5.679069 2 C px
121 -3.560998 5 Cl s 44 3.171024 2 C pz
17 2.873991 1 C pz 38 2.774685 2 C px
Vector 73 Occ=0.000000D+00 E= 8.355749D-01
MO Center= -1.3D-01, -6.7D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.630914 1 C s 41 -18.257202 2 C s
37 10.070728 2 C s 10 -7.437655 1 C s
42 4.647717 2 C px 15 4.257058 1 C px
11 -3.727552 1 C px 121 -2.982316 5 Cl s
17 -2.850714 1 C pz 16 2.652920 1 C py
Vector 74 Occ=0.000000D+00 E= 8.527037D-01
MO Center= 1.3D-01, -7.7D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.097078 2 C pz 75 -0.723179 3 Cl pz
13 -0.628856 1 C pz 99 0.533881 4 H pz
38 0.490507 2 C px 44 -0.473693 2 C pz
24 0.450684 1 C d -1 26 0.434718 1 C d 1
87 -0.435239 3 Cl d 0 79 0.414999 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.931853D-01
MO Center= -5.5D-01, -9.0D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.367009 1 C pz 40 -0.800479 2 C pz
99 -0.804274 4 H pz 11 0.692644 1 C px
120 -0.592677 5 Cl pz 53 -0.427395 2 C d 1
17 -0.420375 1 C pz 97 -0.403166 4 H px
131 0.398244 5 Cl d -1 38 -0.393906 2 C px
Vector 76 Occ=0.000000D+00 E= 9.943469D-01
MO Center= -6.2D-01, -5.6D-01, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.973899 5 Cl s 76 -3.216765 3 Cl s
37 -2.337229 2 C s 11 2.051516 1 C px
16 -1.966735 1 C py 14 -1.722018 1 C s
10 1.561579 1 C s 42 1.464309 2 C px
60 1.420883 3 Cl s 15 1.381755 1 C px
Vector 77 Occ=0.000000D+00 E= 1.085711D+00
MO Center= 1.1D+00, -3.2D-02, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.591808 3 Cl s 60 -5.051001 3 Cl s
14 -4.821139 1 C s 37 3.872276 2 C s
42 -2.921222 2 C px 43 -2.821381 2 C py
59 2.568936 3 Cl s 16 2.267292 1 C py
44 2.214793 2 C pz 41 -2.108097 2 C s
Vector 78 Occ=0.000000D+00 E= 1.138335D+00
MO Center= -1.1D+00, -2.3D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.526178 2 C s 11 -5.467933 1 C px
105 -4.990455 5 Cl s 41 -4.490378 2 C s
121 4.179146 5 Cl s 10 -3.821232 1 C s
15 2.712078 1 C px 38 -2.332356 2 C px
12 2.299202 1 C py 13 2.133733 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.144471D+00
MO Center= -3.7D-01, -9.7D-01, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.288458 1 C d 0 99 -1.049837 4 H pz
40 0.988408 2 C pz 24 -0.838315 1 C d -1
23 -0.787398 1 C d -2 53 0.628054 2 C d 1
51 0.590850 2 C d -1 26 0.538466 1 C d 1
13 -0.517928 1 C pz 54 -0.519980 2 C d 2
Vector 80 Occ=0.000000D+00 E= 1.210061D+00
MO Center= 3.2D-01, -8.2D-01, 5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.656386 1 C s 14 -9.472762 1 C s
37 -7.434052 2 C s 41 6.857710 2 C s
38 6.249145 2 C px 11 4.503961 1 C px
60 -3.949227 3 Cl s 40 -3.404730 2 C pz
42 -2.811908 2 C px 13 -2.478236 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.215056D+00
MO Center= 1.8D-01, -8.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.359250 2 C d 0 26 0.880478 1 C d 1
53 0.884625 2 C d 1 40 0.865251 2 C pz
13 -0.838928 1 C pz 24 0.722899 1 C d -1
25 0.704942 1 C d 0 27 -0.704737 1 C d 2
50 -0.685048 2 C d -2 11 -0.680113 1 C px
Vector 82 Occ=0.000000D+00 E= 1.262265D+00
MO Center= -2.9D-01, -8.1D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.832008 2 C s 14 8.180957 1 C s
10 -7.565213 1 C s 41 -6.473370 2 C s
92 -3.106318 4 H s 60 -2.963599 3 Cl s
12 -2.897081 1 C py 105 2.632275 5 Cl s
39 2.475844 2 C py 38 -2.212161 2 C px
Vector 83 Occ=0.000000D+00 E= 1.332723D+00
MO Center= -4.3D-01, -7.4D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.730046 1 C s 105 -2.437781 5 Cl s
37 2.349595 2 C s 16 -2.063141 1 C py
33 -1.754652 2 C s 38 -1.661170 2 C px
121 1.648788 5 Cl s 41 -1.568807 2 C s
6 -1.507864 1 C s 42 1.510268 2 C px
Vector 84 Occ=0.000000D+00 E= 1.442905D+00
MO Center= -6.2D-01, -1.1D+00, 6.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.100823 1 C s 91 -4.717134 4 H s
14 -3.330877 1 C s 92 -3.008318 4 H s
121 2.708940 5 Cl s 98 -2.195526 4 H py
16 -1.929175 1 C py 27 -1.532747 1 C d 2
8 -1.505874 1 C py 12 -1.511605 1 C py
Vector 85 Occ=0.000000D+00 E= 1.457046D+00
MO Center= -7.0D-02, -1.1D+00, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.787958 1 C s 41 7.380743 2 C s
37 -6.549371 2 C s 14 -6.339166 1 C s
38 2.868575 2 C px 11 2.316291 1 C px
121 2.152869 5 Cl s 92 -2.021307 4 H s
16 -1.935106 1 C py 91 -1.900362 4 H s
Vector 86 Occ=0.000000D+00 E= 1.696707D+00
MO Center= 2.7D-01, -9.1D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.069671 1 C s 41 -9.685566 2 C s
37 9.366141 2 C s 10 -4.880329 1 C s
42 3.367243 2 C px 60 -3.350590 3 Cl s
23 3.245085 1 C d -2 50 2.799113 2 C d -2
15 2.748399 1 C px 91 -2.113045 4 H s
Vector 87 Occ=0.000000D+00 E= 2.141722D+00
MO Center= 1.9D-01, 3.2D-01, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.388510 3 Cl pz 69 1.279334 3 Cl pz
117 -1.176657 5 Cl pz 114 1.104033 5 Cl pz
75 0.805186 3 Cl pz 70 -0.695501 3 Cl px
120 0.663936 5 Cl pz 67 0.640145 3 Cl px
115 -0.587689 5 Cl px 112 0.551082 5 Cl px
Vector 88 Occ=0.000000D+00 E= 2.191595D+00
MO Center= 4.9D-01, 3.5D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.830801 2 C s 37 -1.449134 2 C s
71 -1.308763 3 Cl py 14 -1.220572 1 C s
10 1.172599 1 C s 70 1.174091 3 Cl px
67 -1.110297 3 Cl px 68 1.087933 3 Cl py
38 0.837112 2 C px 73 -0.767369 3 Cl px
Vector 89 Occ=0.000000D+00 E= 2.197865D+00
MO Center= -2.5D-01, 4.4D-01, 9.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.434218 5 Cl pz 114 -1.293878 5 Cl pz
72 -1.236732 3 Cl pz 69 1.091895 3 Cl pz
120 -0.877598 5 Cl pz 75 0.750091 3 Cl pz
115 0.710468 5 Cl px 112 -0.641105 5 Cl px
70 -0.613906 3 Cl px 67 0.541755 3 Cl px
Vector 90 Occ=0.000000D+00 E= 2.220564D+00
MO Center= -1.4D-01, 3.8D-01, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.041581 1 C s 41 -1.881632 2 C s
76 -1.427526 3 Cl s 15 1.270820 1 C px
42 1.220933 2 C px 91 -1.225149 4 H s
37 1.100105 2 C s 115 -1.008891 5 Cl px
116 -0.896737 5 Cl py 121 0.901079 5 Cl s
Vector 91 Occ=0.000000D+00 E= 2.243716D+00
MO Center= 1.0D+00, 2.4D-01, -5.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.661325 3 Cl d -1 83 0.520696 3 Cl d 1
84 -0.458080 3 Cl d 2 86 -0.438816 3 Cl d -1
88 -0.343719 3 Cl d 1 127 -0.328409 5 Cl d 0
89 0.302859 3 Cl d 2 82 0.211819 3 Cl d 0
132 0.207736 5 Cl d 0 125 0.176053 5 Cl d -2
Vector 92 Occ=0.000000D+00 E= 2.252760D+00
MO Center= 2.0D-01, 3.2D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.797752 5 Cl py 113 -0.716413 5 Cl py
42 -0.539776 2 C px 82 0.501519 3 Cl d 0
76 0.494910 3 Cl s 119 -0.469302 5 Cl py
71 0.445942 3 Cl py 83 -0.435587 3 Cl d 1
70 0.415566 3 Cl px 14 -0.411649 1 C s
Vector 93 Occ=0.000000D+00 E= 2.270592D+00
MO Center= -1.0D+00, 3.9D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.725427 5 Cl d 0 132 -0.481621 5 Cl d 0
125 -0.389981 5 Cl d -2 128 0.379210 5 Cl d 1
126 -0.350924 5 Cl d -1 72 0.271093 3 Cl pz
81 0.259889 3 Cl d -1 130 0.260288 5 Cl d -2
44 -0.257236 2 C pz 83 0.249156 3 Cl d 1
Vector 94 Occ=0.000000D+00 E= 2.299303D+00
MO Center= -8.0D-01, 3.3D-01, 3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.627542 2 C s 14 6.343134 1 C s
15 1.426591 1 C px 42 1.406361 2 C px
16 1.068650 1 C py 17 -1.001199 1 C pz
121 -1.000204 5 Cl s 37 0.950204 2 C s
116 -0.930182 5 Cl py 71 0.853357 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.312395D+00
MO Center= -4.3D-02, 3.9D-01, -8.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.649860 2 C s 121 -1.840061 5 Cl s
16 1.297577 1 C py 14 -1.252082 1 C s
115 1.194636 5 Cl px 71 -1.097199 3 Cl py
112 -1.000068 5 Cl px 76 -0.865473 3 Cl s
15 -0.833554 1 C px 37 -0.795759 2 C s
Vector 96 Occ=0.000000D+00 E= 2.368456D+00
MO Center= 1.1D-01, 3.1D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.578730 3 Cl d 0 126 -0.520931 5 Cl d -1
87 -0.506817 3 Cl d 0 131 0.424441 5 Cl d -1
128 -0.373029 5 Cl d 1 81 -0.370633 3 Cl d -1
80 -0.342851 3 Cl d -2 129 0.339018 5 Cl d 2
86 0.325114 3 Cl d -1 133 0.302735 5 Cl d 1
Vector 97 Occ=0.000000D+00 E= 2.415018D+00
MO Center= -1.9D-01, 3.2D-01, 1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.602772 5 Cl d -1 131 -0.549581 5 Cl d -1
82 0.524828 3 Cl d 0 87 -0.516035 3 Cl d 0
128 0.376747 5 Cl d 1 129 -0.357524 5 Cl d 2
133 -0.347809 5 Cl d 1 40 0.336565 2 C pz
81 -0.332062 3 Cl d -1 86 0.327059 3 Cl d -1
Vector 98 Occ=0.000000D+00 E= 2.427000D+00
MO Center= 2.5D-01, 3.0D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.681439 2 C s 76 -4.980394 3 Cl s
121 4.023221 5 Cl s 14 -3.861226 1 C s
37 -3.557749 2 C s 16 -2.737430 1 C py
10 2.622905 1 C s 43 2.454043 2 C py
60 1.194063 3 Cl s 71 -1.148292 3 Cl py
Vector 99 Occ=0.000000D+00 E= 2.429621D+00
MO Center= 3.2D-01, 2.0D-01, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.078931 3 Cl s 14 -2.655108 1 C s
121 -1.843655 5 Cl s 16 1.765587 1 C py
42 -1.737397 2 C px 43 -1.695425 2 C py
44 1.322155 2 C pz 10 -1.059331 1 C s
15 -1.037454 1 C px 41 0.854631 2 C s
Vector 100 Occ=0.000000D+00 E= 2.454932D+00
MO Center= -3.4D-01, 1.9D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.796633 1 C s 37 -3.454222 2 C s
11 1.887962 1 C px 38 1.827986 2 C px
91 -1.456417 4 H s 14 -1.005934 1 C s
13 -0.923308 1 C pz 16 0.872632 1 C py
40 -0.819691 2 C pz 76 0.820293 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.556083D+00
MO Center= -4.3D-01, -3.2D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.679154 1 C s 41 -3.401354 2 C s
91 2.025729 4 H s 12 1.863684 1 C py
60 -1.481649 3 Cl s 105 -1.486183 5 Cl s
37 1.237997 2 C s 71 0.879040 3 Cl py
121 -0.811138 5 Cl s 38 0.792770 2 C px
Vector 102 Occ=0.000000D+00 E= 2.597257D+00
MO Center= 6.4D-02, -8.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.958456 1 C pz 36 0.957739 2 C pz
32 -0.798891 2 C pz 5 -0.783551 1 C pz
7 0.477689 1 C px 34 0.477557 2 C px
40 -0.470450 2 C pz 30 -0.398576 2 C px
3 -0.392882 1 C px 72 -0.345713 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.728830D+00
MO Center= -5.9D-01, -1.0D+00, 5.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.443961 1 C s 41 -9.661772 2 C s
10 -6.549129 1 C s 91 4.225855 4 H s
42 2.104922 2 C px 37 1.949617 2 C s
15 1.566986 1 C px 105 1.435080 5 Cl s
98 1.328987 4 H py 38 -1.224164 2 C px
Vector 104 Occ=0.000000D+00 E= 2.743910D+00
MO Center= 4.0D-01, -1.3D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.517673 2 C s 14 4.155726 1 C s
60 -4.066768 3 Cl s 10 -3.937988 1 C s
41 -3.394993 2 C s 105 2.631662 5 Cl s
39 2.192338 2 C py 71 1.913513 3 Cl py
12 -1.811023 1 C py 116 -1.652052 5 Cl py
Vector 105 Occ=0.000000D+00 E= 2.768661D+00
MO Center= -5.2D-02, -9.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.186427 1 C pz 36 -1.180668 2 C pz
5 -0.810825 1 C pz 32 0.801621 2 C pz
7 0.593178 1 C px 34 -0.590074 2 C px
17 0.494790 1 C pz 44 -0.497225 2 C pz
40 0.484246 2 C pz 13 -0.464930 1 C pz
Vector 106 Occ=0.000000D+00 E= 2.953432D+00
MO Center= -4.9D-02, -9.2D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.956630 2 C s 41 -3.611976 2 C s
14 2.691017 1 C s 10 -2.448121 1 C s
91 -1.780747 4 H s 12 -1.327961 1 C py
11 -1.277448 1 C px 15 1.144344 1 C px
38 -1.108943 2 C px 35 1.028322 2 C py
Vector 107 Occ=0.000000D+00 E= 2.997299D+00
MO Center= 3.9D-02, -9.2D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.575279 1 C d 0 48 -0.478853 2 C d 1
47 -0.434433 2 C d 0 21 0.410300 1 C d 1
52 0.408342 2 C d 0 25 -0.350008 1 C d 0
53 0.339844 2 C d 1 49 0.329878 2 C d 2
40 -0.324278 2 C pz 22 -0.270629 1 C d 2
Vector 108 Occ=0.000000D+00 E= 3.000492D+00
MO Center= 1.6D-01, -8.4D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.877655 2 C s 14 -4.705902 1 C s
37 -3.562690 2 C s 10 2.964813 1 C s
15 -1.819906 1 C px 42 -1.452231 2 C px
11 1.357698 1 C px 35 -1.246371 2 C py
60 1.099213 3 Cl s 17 0.921133 1 C pz
Vector 109 Occ=0.000000D+00 E= 3.123141D+00
MO Center= -1.1D-01, -9.4D-01, 3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.665214 1 C d -1 46 0.521323 2 C d -1
24 -0.408223 1 C d -1 47 -0.368041 2 C d 0
45 0.321090 2 C d -2 22 -0.299821 1 C d 2
18 0.278583 1 C d -2 21 0.266875 1 C d 1
13 -0.262522 1 C pz 96 -0.229538 4 H pz
Vector 110 Occ=0.000000D+00 E= 3.137436D+00
MO Center= -2.0D-01, -8.4D-01, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.927329 2 C s 14 5.510907 1 C s
37 4.840596 2 C s 10 -3.618685 1 C s
91 1.788449 4 H s 60 -1.423996 3 Cl s
8 1.308396 1 C py 42 1.254816 2 C px
11 -1.242132 1 C px 15 1.124673 1 C px
Vector 111 Occ=0.000000D+00 E= 3.220387D+00
MO Center= -5.1D-01, -9.1D-01, 5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.207268 5 Cl s 37 -1.486850 2 C s
8 -1.472934 1 C py 11 1.422387 1 C px
116 -1.336189 5 Cl py 115 1.098465 5 Cl px
7 1.014645 1 C px 23 0.980227 1 C d -2
41 0.874230 2 C s 4 0.859552 1 C py
Vector 112 Occ=0.000000D+00 E= 3.292065D+00
MO Center= 2.6D-01, -8.6D-01, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.816304 1 C s 14 -3.025418 1 C s
91 -2.296084 4 H s 41 2.169646 2 C s
60 -2.108799 3 Cl s 34 1.404446 2 C px
8 -1.044288 1 C py 71 1.003374 3 Cl py
38 0.960687 2 C px 70 0.946850 3 Cl px
Vector 113 Occ=0.000000D+00 E= 3.313038D+00
MO Center= 8.2D-02, -8.5D-01, 1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.357646 1 C s 14 -3.336094 1 C s
37 -2.840535 2 C s 41 1.949149 2 C s
105 -1.120419 5 Cl s 34 1.098494 2 C px
92 0.950502 4 H s 11 0.915273 1 C px
16 0.863220 1 C py 42 -0.820694 2 C px
Vector 114 Occ=0.000000D+00 E= 3.334205D+00
MO Center= 1.4D-01, -9.2D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.716450 2 C d -1 51 -0.586604 2 C d -1
24 0.578906 1 C d -1 19 -0.540772 1 C d -1
45 0.356975 2 C d -2 52 0.349544 2 C d 0
50 -0.340889 2 C d -2 40 -0.302454 2 C pz
18 -0.285347 1 C d -2 23 0.285975 1 C d -2
Vector 115 Occ=0.000000D+00 E= 3.394389D+00
MO Center= -2.9D-02, -8.9D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.923998 2 C s 10 -5.129732 1 C s
14 4.778832 1 C s 41 -4.334504 2 C s
38 -2.464287 2 C px 11 -1.933077 1 C px
7 -1.508819 1 C px 42 1.465951 2 C px
13 1.176954 1 C pz 40 1.119526 2 C pz
Vector 116 Occ=0.000000D+00 E= 3.558924D+00
MO Center= 4.6D-02, -9.2D-01, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.686855 1 C pz 40 -0.657894 2 C pz
52 -0.626896 2 C d 0 47 0.607489 2 C d 0
48 0.507153 2 C d 1 25 -0.503827 1 C d 0
53 -0.503990 2 C d 1 20 0.496616 1 C d 0
21 0.487532 1 C d 1 26 -0.485880 1 C d 1
Vector 117 Occ=0.000000D+00 E= 3.566414D+00
MO Center= -1.2D-01, -8.6D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.953252 2 C s 14 -4.357798 1 C s
38 2.664785 2 C px 60 -2.487952 3 Cl s
11 2.474858 1 C px 37 -2.422394 2 C s
10 2.238621 1 C s 91 2.153275 4 H s
7 1.983152 1 C px 27 1.746473 1 C d 2
Vector 118 Occ=0.000000D+00 E= 3.733312D+00
MO Center= -1.1D-03, -9.5D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.381712 2 C s 14 -2.566819 1 C s
23 -1.932187 1 C d -2 121 1.798701 5 Cl s
76 -1.572211 3 Cl s 50 -1.453257 2 C d -2
16 -1.257337 1 C py 12 -1.242518 1 C py
39 1.183837 2 C py 37 -1.050079 2 C s
Vector 119 Occ=0.000000D+00 E= 3.856829D+00
MO Center= -9.1D-01, -1.7D+00, 9.0D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.021215 4 H pz 99 -0.855035 4 H pz
94 0.511255 4 H px 97 -0.428207 4 H px
13 0.352087 1 C pz 19 0.313420 1 C d -1
20 -0.306066 1 C d 0 24 -0.298766 1 C d -1
25 0.296721 1 C d 0 95 0.274284 4 H py
Vector 120 Occ=0.000000D+00 E= 3.963160D+00
MO Center= -8.9D-01, -1.7D+00, 9.1D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.409661 1 C s 37 -2.942555 2 C s
11 2.570279 1 C px 38 1.914362 2 C px
121 1.192079 5 Cl s 40 -1.085688 2 C pz
97 -1.060643 4 H px 13 -1.051908 1 C pz
94 1.042134 4 H px 12 -0.873120 1 C py
Vector 121 Occ=0.000000D+00 E= 4.370337D+00
MO Center= -1.9D-01, -1.0D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.655165 1 C s 7 -1.353256 1 C px
91 -1.334709 4 H s 37 -1.307234 2 C s
34 -1.268797 2 C px 60 1.069882 3 Cl s
76 -1.072782 3 Cl s 121 0.982406 5 Cl s
92 -0.903128 4 H s 98 -0.883470 4 H py
Vector 122 Occ=0.000000D+00 E= 4.807421D+00
MO Center= -6.3D-01, -1.4D+00, 6.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.968092 1 C s 41 1.647999 2 C s
92 -1.369302 4 H s 14 -1.353281 1 C s
16 -1.262401 1 C py 7 1.238077 1 C px
34 1.124940 2 C px 60 -1.030575 3 Cl s
8 0.962097 1 C py 121 0.952692 5 Cl s
Vector 123 Occ=0.000000D+00 E= 9.582193D+00
MO Center= 1.3D-01, 3.5D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.481383 1 C s 58 2.363278 3 Cl s
103 2.154172 5 Cl s 57 -1.976210 3 Cl s
76 -1.864941 3 Cl s 102 -1.804614 5 Cl s
59 -1.538413 3 Cl s 104 -1.405002 5 Cl s
60 1.359630 3 Cl s 121 -1.350134 5 Cl s
Vector 124 Occ=0.000000D+00 E= 9.681087D+00
MO Center= -1.6D-01, 3.6D-01, -1.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.550323 3 Cl s 103 2.385105 5 Cl s
58 -2.187616 3 Cl s 121 -2.024951 5 Cl s
102 -1.982327 5 Cl s 57 1.813908 3 Cl s
104 -1.579109 5 Cl s 14 -1.538885 1 C s
59 1.447948 3 Cl s 42 -1.363948 2 C px
Vector 125 Occ=0.000000D+00 E= 2.316936D+01
MO Center= 1.1D-01, -8.9D-01, 1.8D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.670632 2 C s 28 -1.547344 2 C s
14 1.446092 1 C s 2 1.405907 1 C s
1 -1.302418 1 C s 41 -1.202483 2 C s
42 0.558666 2 C px 91 0.533569 4 H s
33 -0.526408 2 C s 37 0.471607 2 C s
Vector 126 Occ=0.000000D+00 E= 2.377567D+01
MO Center= -7.5D-02, -9.0D-01, 2.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.720766 1 C s 1 -1.557075 1 C s
29 -1.448020 2 C s 28 1.310393 2 C s
6 -0.674704 1 C s 33 0.553198 2 C s
10 -0.495309 1 C s 34 -0.438281 2 C px
14 -0.425359 1 C s 7 -0.383495 1 C px
Vector 127 Occ=0.000000D+00 E= 2.557899D+01
MO Center= -1.3D-01, 3.7D-01, -3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.190070 5 Cl pz 108 2.168133 5 Cl pz
66 2.038803 3 Cl pz 63 2.018957 3 Cl pz
114 -1.536092 5 Cl pz 69 -1.433588 3 Cl pz
109 1.094569 5 Cl px 106 1.083606 5 Cl px
64 1.018919 3 Cl px 61 1.009002 3 Cl px
Vector 128 Occ=0.000000D+00 E= 2.569336D+01
MO Center= 1.0D-01, 3.5D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.170845 3 Cl pz 63 2.152033 3 Cl pz
111 -1.983342 5 Cl pz 108 -1.965593 5 Cl pz
69 -1.540648 3 Cl pz 114 1.403876 5 Cl pz
64 1.217896 3 Cl px 61 1.207325 3 Cl px
109 -1.093838 5 Cl px 106 -1.084035 5 Cl px
Vector 129 Occ=0.000000D+00 E= 2.569462D+01
MO Center= 6.8D-01, 3.0D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.203506 3 Cl py 62 2.184612 3 Cl py
64 -1.848998 3 Cl px 61 -1.832801 3 Cl px
68 -1.567577 3 Cl py 67 1.308278 3 Cl px
109 1.126704 5 Cl px 106 1.116463 5 Cl px
110 1.033812 5 Cl py 107 1.024548 5 Cl py
Vector 130 Occ=0.000000D+00 E= 2.584380D+01
MO Center= -7.2D-01, 4.2D-01, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.605128 1 C s 41 -2.378402 2 C s
109 -1.875950 5 Cl px 106 -1.861796 5 Cl px
110 -1.758918 5 Cl py 107 -1.745791 5 Cl py
111 1.409958 5 Cl pz 108 1.399358 5 Cl pz
65 1.386793 3 Cl py 62 1.376895 3 Cl py
Vector 131 Occ=0.000000D+00 E= 2.664501D+01
MO Center= -4.0D-01, 3.6D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.151150 5 Cl py 110 2.150801 5 Cl py
106 -1.736805 5 Cl px 109 -1.736784 5 Cl px
113 -1.649076 5 Cl py 62 1.380836 3 Cl py
65 1.379732 3 Cl py 61 1.331056 3 Cl px
64 1.330408 3 Cl px 112 1.328143 5 Cl px
Vector 132 Occ=0.000000D+00 E= 2.718526D+01
MO Center= 3.6D-01, 3.0D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.926626 2 C s 14 -2.575046 1 C s
37 -2.546911 2 C s 60 1.964576 3 Cl s
10 1.946102 1 C s 61 -1.777274 3 Cl px
64 -1.767489 3 Cl px 62 -1.756572 3 Cl py
65 -1.746766 3 Cl py 107 1.688289 5 Cl py
Vector 133 Occ=0.000000D+00 E= 2.148790D+02
MO Center= 1.4D-01, 3.4D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.421969 3 Cl s 101 1.288493 5 Cl s
55 -1.142861 3 Cl s 57 -1.080777 3 Cl s
100 -1.035722 5 Cl s 102 -0.978330 5 Cl s
58 0.740598 3 Cl s 103 0.669083 5 Cl s
14 0.549828 1 C s 76 -0.423916 3 Cl s
Vector 134 Occ=0.000000D+00 E= 2.149868D+02
MO Center= -1.7D-01, 3.7D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.422619 5 Cl s 56 -1.289550 3 Cl s
100 -1.143000 5 Cl s 102 -1.084171 5 Cl s
55 1.035948 3 Cl s 57 0.983797 3 Cl s
103 0.747200 5 Cl s 58 -0.679507 3 Cl s
76 0.588764 3 Cl s 121 -0.473848 5 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 0.999 0.999 1.000 1.000 0.994 0.994 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 0.999 1.000 0.998 0.995 0.990 0.980 0.998 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.999 1.000 0.998 0.979 0.997 0.992 0.990 0.993 0.995 0.990
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 0.999 0.988 0.996 0.989 0.892 0.902 0.995 0.935 0.941 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.994 0.995 0.992 0.999 0.998 0.991 0.997 0.990 0.996 0.989
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.996 0.996 0.990 0.993 0.984 0.995 0.993 0.993 0.998 0.986
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.994 0.977 0.807 0.587 0.710 0.980 0.995 0.988 0.986 0.988
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.996 0.992 0.995 0.999 0.998 0.997 0.997 0.999 0.999 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.999 0.996 0.994 0.886 0.886 0.999 1.000 0.996 1.000 0.994
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 99 98 100
overlap 0.998 0.998 0.998 0.983 0.984 1.000 1.000 0.821 0.823 0.996
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 108 107 110 109
overlap 0.998 0.998 0.906 0.909 0.998 0.965 0.923 0.945 0.983 0.985
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.978 0.875 0.868 0.988 0.991 0.998 0.995 0.996 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 129 128 130
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.993 0.993 1.000
alpha 131 132 133 134
beta 131 132 133 134
overlap 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7572 (Exact = 0.7500)
center of mass
--------------
x = -0.03248815 y = 0.02996524 z = 0.00749302
moments of inertia (a.u.)
------------------
279.510497991179 51.990587077424 321.515170318600
51.990587077424 833.650689632680 5.500142270572
321.515170318600 5.500142270572 789.030826827914
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -24.000000 -23.000000 47.000000
1 1 0 0 0.234494 0.603746 2.053181 -2.422433
1 0 1 0 -0.320738 1.060736 -0.453163 -0.928311
1 0 0 1 -0.029044 -0.567854 -0.888131 1.426941
2 2 0 0 -27.250618 -180.594216 -175.327078 328.670676
2 1 1 0 1.740425 13.370809 10.495202 -22.125586
2 1 0 1 -1.009014 79.373314 77.856239 -158.238566
2 0 2 0 -25.717858 -47.830790 -41.965995 64.078927
2 0 1 1 -1.572427 2.247672 2.302279 -6.122378
2 0 0 2 -27.413615 -54.764604 -53.328890 80.679879
Task times cpu: 26.8s wall: 26.9s
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-pbe-181280.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 24 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.33278177288983718
Task times cpu: 1.9s wall: 1.9s
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-pbe-181280.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 25 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.28595862048713311
Task times cpu: 1.9s wall: 1.9s
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-pbe-181280.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 23 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.24100051858074920
Task times cpu: 1.9s wall: 1.9s
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-pbe-181280.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 24 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.32884077135908563
Task times cpu: 1.9s wall: 1.9s
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 80120 29360760
maximum total K-bytes 81 29361
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: 821.8s wall: 826.6s
# MYMACHINENAME: Eric Bylaska - arrow11.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.